@MOLECULE Chembridge-7804823_1_1 48 52 0 0 0 SMALL NO_CHARGES VDW energy = -133.447422 @ATOM 1 C1 0.7486 -3.2114 -3.1821 C.3 1 0.0000 2 C2 0.2136 -4.6389 -3.4802 C.3 1 0.0000 3 C3 0.2706 -5.5235 -2.2250 C.3 1 0.0000 4 C4 -0.5852 -4.8849 -1.1198 C.3 1 0.0000 5 C5 -0.0535 -3.4813 -0.7892 C.3 1 0.0000 6 C6 1.4072 -3.5892 -0.3201 C.3 1 0.0000 7 C7 2.2715 -4.2265 -1.4213 C.3 1 0.0000 8 C8 2.2097 -3.3494 -2.6846 C.3 1 0.0000 9 C9 1.7270 -5.6260 -1.7467 C.3 1 0.0000 10 C10 -0.1175 -2.6035 -2.0515 C.3 1 0.0000 11 N1 0.6890 -2.3800 -4.3780 N.am 1 0.0000 12 C11 1.0960 -1.1410 -4.3330 C.2 1 0.0000 13 N2 1.0430 -0.3970 -5.4040 N.am 1 0.0000 14 C12 -0.2383 -0.1458 -6.0538 C.ar 1 0.0000 15 C13 -0.5122 -0.6226 -7.3673 C.ar 1 0.0000 16 C14 -1.7308 -0.3693 -7.9997 C.ar 1 0.0000 17 C15 -2.7181 0.3568 -7.3359 C.ar 1 0.0000 18 O1 -3.8966 0.5492 -8.0079 0.3 1 0.0000 19 C16 -4.9384 0.9710 -7.1211 C.3 1 0.0000 20 C17 -4.4432 2.0753 -6.1999 C.3 1 0.0000 21 O2 -3.3964 1.5932 -5.3476 0.3 1 0.0000 22 C18 -2.4795 0.8509 -6.0488 C.ar 1 0.0000 23 C19 -1.2700 0.5878 -5.4073 C.ar 1 0.0000 24 O3 1.5290 -0.6740 -3.2800 O.2 1 0.0000 25 H1 0.8230 -5.0913 -4.2625 H 1 0.0000 26 H2 -0.8199 -4.5681 -3.8192 H 1 0.0000 27 H3 -0.1111 -6.5176 -2.4578 H 1 0.0000 28 H4 -0.5427 -5.5068 -0.2257 H 1 0.0000 29 H5 -1.6175 -4.8087 -1.4613 H 1 0.0000 30 H6 -0.6601 -3.0354 -0.0010 H 1 0.0000 31 H7 1.4528 -4.2073 0.5765 H 1 0.0000 32 H8 1.7877 -2.5929 -0.0949 H 1 0.0000 33 H9 3.3034 -4.3046 -1.0789 H 1 0.0000 34 H10 2.8131 -3.8074 -3.4684 H 1 0.0000 35 H11 2.6041 -2.3600 -2.4532 H 1 0.0000 36 H12 1.7704 -6.2473 -0.8522 H 1 0.0000 37 H13 2.3342 -6.0761 -2.5321 H 1 0.0000 38 H14 0.2528 -1.6063 -1.8135 H 1 0.0000 39 H15 -1.1517 -2.5366 -2.3892 H 1 0.0000 40 H16 0.3300 -2.7670 -5.2510 H 1 0.0000 41 H17 1.8970 0.0077 -5.7860 H 1 0.0000 42 H18 0.2479 -1.1958 -7.8776 H 1 0.0000 43 H19 -1.9154 -0.7341 -8.9993 H 1 0.0000 44 H20 -5.2636 0.1231 -6.5210 H 1 0.0000 45 H21 -5.7788 1.3446 -7.7073 H 1 0.0000 46 H22 -5.2711 2.4271 -5.5856 H 1 0.0000 47 H23 -4.0607 2.8994 -6.8037 H 1 0.0000 48 H24 -1.1191 0.9513 -4.4007 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 1 8 1 9 7 9 1 10 3 9 1 11 5 10 1 12 1 10 1 13 1 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 17 22 ar 26 22 23 ar 27 14 23 ar 28 12 24 2 29 2 25 1 30 2 26 1 31 3 27 1 32 4 28 1 33 4 29 1 34 5 30 1 35 6 31 1 36 6 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 9 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 13 41 1 46 15 42 1 47 16 43 1 48 19 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 23 48 1 @MOLECULE Chembridge-7804823_1_2 48 52 0 0 0 SMALL NO_CHARGES VDW energy = -130.067473 @ATOM 1 C1 0.7486 -3.2114 -3.1821 C.3 1 0.0000 2 C2 0.2136 -4.6389 -3.4802 C.3 1 0.0000 3 C3 0.2706 -5.5235 -2.2250 C.3 1 0.0000 4 C4 -0.5852 -4.8849 -1.1198 C.3 1 0.0000 5 C5 -0.0535 -3.4813 -0.7892 C.3 1 0.0000 6 C6 1.4072 -3.5892 -0.3201 C.3 1 0.0000 7 C7 2.2715 -4.2265 -1.4213 C.3 1 0.0000 8 C8 2.2097 -3.3494 -2.6846 C.3 1 0.0000 9 C9 1.7270 -5.6260 -1.7467 C.3 1 0.0000 10 C10 -0.1175 -2.6035 -2.0515 C.3 1 0.0000 11 N1 0.6890 -2.3800 -4.3780 N.am 1 0.0000 12 C11 1.0960 -1.1410 -4.3330 C.2 1 0.0000 13 N2 1.0430 -0.3970 -5.4040 N.am 1 0.0000 14 C12 1.2430 -0.9968 -6.7182 C.ar 1 0.0000 15 C13 2.2579 -1.9695 -6.9451 C.ar 1 0.0000 16 C14 2.4642 -2.5332 -8.2056 C.ar 1 0.0000 17 C15 1.6559 -2.1527 -9.2755 C.ar 1 0.0000 18 O1 1.9004 -2.7620 -10.4782 0.3 1 0.0000 19 C16 0.8086 -2.5784 -11.3860 C.3 1 0.0000 20 C17 0.3541 -1.1270 -11.3903 C.3 1 0.0000 21 O2 -0.1587 -0.7523 -10.1053 0.3 1 0.0000 22 C18 0.6563 -1.1910 -9.0920 C.ar 1 0.0000 23 C19 0.4366 -0.6363 -7.8319 C.ar 1 0.0000 24 O3 1.5290 -0.6740 -3.2800 O.2 1 0.0000 25 H1 0.8230 -5.0913 -4.2625 H 1 0.0000 26 H2 -0.8199 -4.5681 -3.8192 H 1 0.0000 27 H3 -0.1111 -6.5176 -2.4578 H 1 0.0000 28 H4 -0.5427 -5.5068 -0.2257 H 1 0.0000 29 H5 -1.6175 -4.8087 -1.4613 H 1 0.0000 30 H6 -0.6601 -3.0354 -0.0010 H 1 0.0000 31 H7 1.4528 -4.2073 0.5765 H 1 0.0000 32 H8 1.7877 -2.5929 -0.0949 H 1 0.0000 33 H9 3.3034 -4.3046 -1.0789 H 1 0.0000 34 H10 2.8131 -3.8074 -3.4684 H 1 0.0000 35 H11 2.6041 -2.3600 -2.4532 H 1 0.0000 36 H12 1.7704 -6.2473 -0.8522 H 1 0.0000 37 H13 2.3342 -6.0761 -2.5321 H 1 0.0000 38 H14 0.2528 -1.6063 -1.8135 H 1 0.0000 39 H15 -1.1517 -2.5366 -2.3892 H 1 0.0000 40 H16 0.3300 -2.7670 -5.2510 H 1 0.0000 41 H17 0.8623 0.6028 -5.3215 H 1 0.0000 42 H18 2.8767 -2.2738 -6.1138 H 1 0.0000 43 H19 3.2444 -3.2642 -8.3578 H 1 0.0000 44 H20 -0.0217 -3.2127 -11.0812 H 1 0.0000 45 H21 1.1278 -2.8561 -12.3912 H 1 0.0000 46 H22 -0.4273 -0.9989 -12.1384 H 1 0.0000 47 H23 1.2031 -0.4875 -11.6362 H 1 0.0000 48 H24 -0.3620 0.0809 -7.7055 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 1 8 1 9 7 9 1 10 3 9 1 11 5 10 1 12 1 10 1 13 1 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 17 22 ar 26 22 23 ar 27 14 23 ar 28 12 24 2 29 2 25 1 30 2 26 1 31 3 27 1 32 4 28 1 33 4 29 1 34 5 30 1 35 6 31 1 36 6 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 9 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 13 41 1 46 15 42 1 47 16 43 1 48 19 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 23 48 1 @MOLECULE Chembridge-7804823_1_3 48 52 0 0 0 SMALL NO_CHARGES VDW energy = -128.260014 @ATOM 1 C1 0.7486 -3.2114 -3.1821 C.3 1 0.0000 2 C2 0.2136 -4.6389 -3.4802 C.3 1 0.0000 3 C3 0.2706 -5.5235 -2.2250 C.3 1 0.0000 4 C4 -0.5852 -4.8849 -1.1198 C.3 1 0.0000 5 C5 -0.0535 -3.4813 -0.7892 C.3 1 0.0000 6 C6 1.4072 -3.5892 -0.3201 C.3 1 0.0000 7 C7 2.2715 -4.2265 -1.4213 C.3 1 0.0000 8 C8 2.2097 -3.3494 -2.6846 C.3 1 0.0000 9 C9 1.7270 -5.6260 -1.7467 C.3 1 0.0000 10 C10 -0.1175 -2.6035 -2.0515 C.3 1 0.0000 11 N1 0.6890 -2.3800 -4.3780 N.am 1 0.0000 12 C11 1.0960 -1.1410 -4.3330 C.2 1 0.0000 13 N2 1.0430 -0.3970 -5.4040 N.am 1 0.0000 14 C12 1.0249 1.0562 -5.2813 C.ar 1 0.0000 15 C13 -0.1952 1.7747 -5.1312 C.ar 1 0.0000 16 C14 -0.2183 3.1670 -5.0311 C.ar 1 0.0000 17 C15 0.9764 3.8840 -5.0651 C.ar 1 0.0000 18 O1 0.8806 5.2451 -4.9401 0.3 1 0.0000 19 C16 2.1491 5.8292 -4.6245 C.3 1 0.0000 20 C17 3.2383 5.2608 -5.5209 C.3 1 0.0000 21 O2 3.4036 3.8559 -5.2895 0.3 1 0.0000 22 C18 2.1934 3.2120 -5.2233 C.ar 1 0.0000 23 C19 2.2229 1.8208 -5.3086 C.ar 1 0.0000 24 O3 1.5290 -0.6740 -3.2800 O.2 1 0.0000 25 H1 0.8230 -5.0913 -4.2625 H 1 0.0000 26 H2 -0.8199 -4.5681 -3.8192 H 1 0.0000 27 H3 -0.1111 -6.5176 -2.4578 H 1 0.0000 28 H4 -0.5427 -5.5068 -0.2257 H 1 0.0000 29 H5 -1.6175 -4.8087 -1.4613 H 1 0.0000 30 H6 -0.6601 -3.0354 -0.0010 H 1 0.0000 31 H7 1.4528 -4.2073 0.5765 H 1 0.0000 32 H8 1.7877 -2.5929 -0.0949 H 1 0.0000 33 H9 3.3034 -4.3046 -1.0789 H 1 0.0000 34 H10 2.8131 -3.8074 -3.4684 H 1 0.0000 35 H11 2.6041 -2.3600 -2.4532 H 1 0.0000 36 H12 1.7704 -6.2473 -0.8522 H 1 0.0000 37 H13 2.3342 -6.0761 -2.5321 H 1 0.0000 38 H14 0.2528 -1.6063 -1.8135 H 1 0.0000 39 H15 -1.1517 -2.5366 -2.3892 H 1 0.0000 40 H16 0.3300 -2.7670 -5.2510 H 1 0.0000 41 H17 1.0138 -0.8318 -6.3255 H 1 0.0000 42 H18 -1.1205 1.2188 -5.0925 H 1 0.0000 43 H19 -1.1555 3.6931 -4.9250 H 1 0.0000 44 H20 2.3933 5.6164 -3.5853 H 1 0.0000 45 H21 2.0930 6.9086 -4.7706 H 1 0.0000 46 H22 4.1776 5.7708 -5.3104 H 1 0.0000 47 H23 2.9621 5.4207 -6.5641 H 1 0.0000 48 H24 3.1765 1.3199 -5.3978 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 1 8 1 9 7 9 1 10 3 9 1 11 5 10 1 12 1 10 1 13 1 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 17 22 ar 26 22 23 ar 27 14 23 ar 28 12 24 2 29 2 25 1 30 2 26 1 31 3 27 1 32 4 28 1 33 4 29 1 34 5 30 1 35 6 31 1 36 6 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 9 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 13 41 1 46 15 42 1 47 16 43 1 48 19 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 23 48 1 @MOLECULE Chembridge-7804823_1_4 48 52 0 0 0 SMALL NO_CHARGES VDW energy = -127.000269 @ATOM 1 C1 0.7486 -3.2114 -3.1821 C.3 1 0.0000 2 C2 0.2136 -4.6389 -3.4802 C.3 1 0.0000 3 C3 0.2706 -5.5235 -2.2250 C.3 1 0.0000 4 C4 -0.5852 -4.8849 -1.1198 C.3 1 0.0000 5 C5 -0.0535 -3.4813 -0.7892 C.3 1 0.0000 6 C6 1.4072 -3.5892 -0.3201 C.3 1 0.0000 7 C7 2.2715 -4.2265 -1.4213 C.3 1 0.0000 8 C8 2.2097 -3.3494 -2.6846 C.3 1 0.0000 9 C9 1.7270 -5.6260 -1.7467 C.3 1 0.0000 10 C10 -0.1175 -2.6035 -2.0515 C.3 1 0.0000 11 N1 0.6890 -2.3800 -4.3780 N.am 1 0.0000 12 C11 1.0960 -1.1410 -4.3330 C.2 1 0.0000 13 N2 1.0430 -0.3970 -5.4040 N.am 1 0.0000 14 C12 2.2176 0.3578 -5.8254 C.ar 1 0.0000 15 C13 3.5067 0.0919 -5.2823 C.ar 1 0.0000 16 C14 4.6306 0.8238 -5.6700 C.ar 1 0.0000 17 C15 4.5047 1.8352 -6.6207 C.ar 1 0.0000 18 O1 5.6522 2.4978 -6.9696 0.3 1 0.0000 19 C16 5.4777 3.2372 -8.1830 C.3 1 0.0000 20 C17 4.1733 4.0187 -8.1511 C.3 1 0.0000 21 O2 3.0509 3.1294 -8.0883 0.3 1 0.0000 22 C18 3.2513 2.1320 -7.1672 C.ar 1 0.0000 23 C19 2.1287 1.3940 -6.7945 C.ar 1 0.0000 24 O3 1.5290 -0.6740 -3.2800 O.2 1 0.0000 25 H1 0.8230 -5.0913 -4.2625 H 1 0.0000 26 H2 -0.8199 -4.5681 -3.8192 H 1 0.0000 27 H3 -0.1111 -6.5176 -2.4578 H 1 0.0000 28 H4 -0.5427 -5.5068 -0.2257 H 1 0.0000 29 H5 -1.6175 -4.8087 -1.4613 H 1 0.0000 30 H6 -0.6601 -3.0354 -0.0010 H 1 0.0000 31 H7 1.4528 -4.2073 0.5765 H 1 0.0000 32 H8 1.7877 -2.5929 -0.0949 H 1 0.0000 33 H9 3.3034 -4.3046 -1.0789 H 1 0.0000 34 H10 2.8131 -3.8074 -3.4684 H 1 0.0000 35 H11 2.6041 -2.3600 -2.4532 H 1 0.0000 36 H12 1.7704 -6.2473 -0.8522 H 1 0.0000 37 H13 2.3342 -6.0761 -2.5321 H 1 0.0000 38 H14 0.2528 -1.6063 -1.8135 H 1 0.0000 39 H15 -1.1517 -2.5366 -2.3892 H 1 0.0000 40 H16 0.3300 -2.7670 -5.2510 H 1 0.0000 41 H17 0.1808 -0.3435 -5.9451 H 1 0.0000 42 H18 3.6072 -0.6999 -4.5545 H 1 0.0000 43 H19 5.5982 0.6106 -5.2403 H 1 0.0000 44 H20 5.4610 2.5468 -9.0244 H 1 0.0000 45 H21 6.3088 3.9335 -8.3011 H 1 0.0000 46 H22 4.0981 4.6265 -9.0520 H 1 0.0000 47 H23 4.1658 4.6656 -7.2727 H 1 0.0000 48 H24 1.1762 1.6186 -7.2531 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 1 8 1 9 7 9 1 10 3 9 1 11 5 10 1 12 1 10 1 13 1 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 17 22 ar 26 22 23 ar 27 14 23 ar 28 12 24 2 29 2 25 1 30 2 26 1 31 3 27 1 32 4 28 1 33 4 29 1 34 5 30 1 35 6 31 1 36 6 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 9 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 13 41 1 46 15 42 1 47 16 43 1 48 19 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 23 48 1 @MOLECULE Chembridge-7804823_1_5 48 52 0 0 0 SMALL NO_CHARGES VDW energy = -109.655050 @ATOM 1 C1 0.7486 -3.2114 -3.1821 C.3 1 0.0000 2 C2 0.2136 -4.6389 -3.4802 C.3 1 0.0000 3 C3 0.2706 -5.5235 -2.2250 C.3 1 0.0000 4 C4 -0.5852 -4.8849 -1.1198 C.3 1 0.0000 5 C5 -0.0535 -3.4813 -0.7892 C.3 1 0.0000 6 C6 1.4072 -3.5892 -0.3201 C.3 1 0.0000 7 C7 2.2715 -4.2265 -1.4213 C.3 1 0.0000 8 C8 2.2097 -3.3494 -2.6846 C.3 1 0.0000 9 C9 1.7270 -5.6260 -1.7467 C.3 1 0.0000 10 C10 -0.1175 -2.6035 -2.0515 C.3 1 0.0000 11 N1 0.6890 -2.3800 -4.3780 N.am 1 0.0000 12 C11 0.2286 -2.8740 -5.4946 C.2 1 0.0000 13 N2 0.1749 -2.1293 -6.5650 N.am 1 0.0000 14 C12 1.2439 -1.1774 -6.8446 C.ar 1 0.0000 15 C13 2.6082 -1.4953 -6.5893 C.ar 1 0.0000 16 C14 3.6330 -0.5805 -6.8389 C.ar 1 0.0000 17 C15 3.3289 0.6748 -7.3626 C.ar 1 0.0000 18 O1 4.3855 1.5135 -7.6028 0.3 1 0.0000 19 C16 4.0059 2.5968 -8.4583 C.3 1 0.0000 20 C17 2.6897 3.2056 -7.9997 C.3 1 0.0000 21 O2 1.6253 2.2517 -8.1066 0.3 1 0.0000 22 C18 1.9981 1.0258 -7.6150 C.ar 1 0.0000 23 C19 0.9727 0.1105 -7.3815 C.ar 1 0.0000 24 O3 -0.1541 -4.0428 -5.5381 O.2 1 0.0000 25 H1 0.8230 -5.0913 -4.2625 H 1 0.0000 26 H2 -0.8199 -4.5681 -3.8192 H 1 0.0000 27 H3 -0.1111 -6.5176 -2.4578 H 1 0.0000 28 H4 -0.5427 -5.5068 -0.2257 H 1 0.0000 29 H5 -1.6175 -4.8087 -1.4613 H 1 0.0000 30 H6 -0.6601 -3.0354 -0.0010 H 1 0.0000 31 H7 1.4528 -4.2073 0.5765 H 1 0.0000 32 H8 1.7877 -2.5929 -0.0949 H 1 0.0000 33 H9 3.3034 -4.3046 -1.0789 H 1 0.0000 34 H10 2.8131 -3.8074 -3.4684 H 1 0.0000 35 H11 2.6041 -2.3600 -2.4532 H 1 0.0000 36 H12 1.7704 -6.2473 -0.8522 H 1 0.0000 37 H13 2.3342 -6.0761 -2.5321 H 1 0.0000 38 H14 0.2528 -1.6063 -1.8135 H 1 0.0000 39 H15 -1.1517 -2.5366 -2.3892 H 1 0.0000 40 H16 1.0063 -1.4111 -4.3421 H 1 0.0000 41 H17 -0.6142 -2.2129 -7.2048 H 1 0.0000 42 H18 2.8458 -2.4723 -6.1948 H 1 0.0000 43 H19 4.6608 -0.8392 -6.6313 H 1 0.0000 44 H20 3.8942 2.2277 -9.4762 H 1 0.0000 45 H21 4.7821 3.3626 -8.4328 H 1 0.0000 46 H22 2.4592 4.0699 -8.6214 H 1 0.0000 47 H23 2.7847 3.5194 -6.9592 H 1 0.0000 48 H24 -0.0449 0.3908 -7.6139 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 1 8 1 9 7 9 1 10 3 9 1 11 5 10 1 12 1 10 1 13 1 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 17 22 ar 26 22 23 ar 27 14 23 ar 28 12 24 2 29 2 25 1 30 2 26 1 31 3 27 1 32 4 28 1 33 4 29 1 34 5 30 1 35 6 31 1 36 6 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 9 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 13 41 1 46 15 42 1 47 16 43 1 48 19 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 23 48 1 @MOLECULE Chembridge-7804823_1_6 48 52 0 0 0 SMALL NO_CHARGES VDW energy = -107.312769 @ATOM 1 C1 0.7486 -3.2114 -3.1821 C.3 1 0.0000 2 C2 0.2136 -4.6389 -3.4802 C.3 1 0.0000 3 C3 0.2706 -5.5235 -2.2250 C.3 1 0.0000 4 C4 -0.5852 -4.8849 -1.1198 C.3 1 0.0000 5 C5 -0.0535 -3.4813 -0.7892 C.3 1 0.0000 6 C6 1.4072 -3.5892 -0.3201 C.3 1 0.0000 7 C7 2.2715 -4.2265 -1.4213 C.3 1 0.0000 8 C8 2.2097 -3.3494 -2.6846 C.3 1 0.0000 9 C9 1.7270 -5.6260 -1.7467 C.3 1 0.0000 10 C10 -0.1175 -2.6035 -2.0515 C.3 1 0.0000 11 N1 0.6890 -2.3800 -4.3780 N.am 1 0.0000 12 C11 0.2286 -2.8740 -5.4946 C.2 1 0.0000 13 N2 0.1749 -2.1293 -6.5650 N.am 1 0.0000 14 C12 0.8604 -0.8423 -6.5921 C.ar 1 0.0000 15 C13 0.1696 0.3617 -6.9096 C.ar 1 0.0000 16 C14 0.8257 1.5933 -6.9539 C.ar 1 0.0000 17 C15 2.1886 1.6629 -6.6705 C.ar 1 0.0000 18 O1 2.7626 2.9064 -6.7116 0.3 1 0.0000 19 C16 4.0387 2.9121 -6.0625 C.3 1 0.0000 20 C17 4.8698 1.7175 -6.5045 C.3 1 0.0000 21 O2 4.2485 0.4904 -6.1010 0.3 1 0.0000 22 C18 2.9019 0.4984 -6.3660 C.ar 1 0.0000 23 C19 2.2483 -0.7316 -6.3058 C.ar 1 0.0000 24 O3 -0.1541 -4.0428 -5.5381 O.2 1 0.0000 25 H1 0.8230 -5.0913 -4.2625 H 1 0.0000 26 H2 -0.8199 -4.5681 -3.8192 H 1 0.0000 27 H3 -0.1111 -6.5176 -2.4578 H 1 0.0000 28 H4 -0.5427 -5.5068 -0.2257 H 1 0.0000 29 H5 -1.6175 -4.8087 -1.4613 H 1 0.0000 30 H6 -0.6601 -3.0354 -0.0010 H 1 0.0000 31 H7 1.4528 -4.2073 0.5765 H 1 0.0000 32 H8 1.7877 -2.5929 -0.0949 H 1 0.0000 33 H9 3.3034 -4.3046 -1.0789 H 1 0.0000 34 H10 2.8131 -3.8074 -3.4684 H 1 0.0000 35 H11 2.6041 -2.3600 -2.4532 H 1 0.0000 36 H12 1.7704 -6.2473 -0.8522 H 1 0.0000 37 H13 2.3342 -6.0761 -2.5321 H 1 0.0000 38 H14 0.2528 -1.6063 -1.8135 H 1 0.0000 39 H15 -1.1517 -2.5366 -2.3892 H 1 0.0000 40 H16 1.0063 -1.4111 -4.3421 H 1 0.0000 41 H17 -0.3464 -2.4472 -7.3813 H 1 0.0000 42 H18 -0.8891 0.3103 -7.1175 H 1 0.0000 43 H19 0.2843 2.4937 -7.2040 H 1 0.0000 44 H20 3.8929 2.8678 -4.9847 H 1 0.0000 45 H21 4.5676 3.8305 -6.3199 H 1 0.0000 46 H22 5.8589 1.7830 -6.0530 H 1 0.0000 47 H23 4.9631 1.7299 -7.5914 H 1 0.0000 48 H24 2.8120 -1.6136 -6.0369 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 1 8 1 9 7 9 1 10 3 9 1 11 5 10 1 12 1 10 1 13 1 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 17 22 ar 26 22 23 ar 27 14 23 ar 28 12 24 2 29 2 25 1 30 2 26 1 31 3 27 1 32 4 28 1 33 4 29 1 34 5 30 1 35 6 31 1 36 6 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 9 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 13 41 1 46 15 42 1 47 16 43 1 48 19 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 23 48 1 @MOLECULE Chembridge-7804823_1_7 48 52 0 0 0 SMALL NO_CHARGES VDW energy = -105.461919 @ATOM 1 C1 0.7486 -3.2114 -3.1821 C.3 1 0.0000 2 C2 0.2136 -4.6389 -3.4802 C.3 1 0.0000 3 C3 0.2706 -5.5235 -2.2250 C.3 1 0.0000 4 C4 -0.5852 -4.8849 -1.1198 C.3 1 0.0000 5 C5 -0.0535 -3.4813 -0.7892 C.3 1 0.0000 6 C6 1.4072 -3.5892 -0.3201 C.3 1 0.0000 7 C7 2.2715 -4.2265 -1.4213 C.3 1 0.0000 8 C8 2.2097 -3.3494 -2.6846 C.3 1 0.0000 9 C9 1.7270 -5.6260 -1.7467 C.3 1 0.0000 10 C10 -0.1175 -2.6035 -2.0515 C.3 1 0.0000 11 N1 0.6890 -2.3800 -4.3780 N.am 1 0.0000 12 C11 1.0960 -1.1410 -4.3330 C.2 1 0.0000 13 N2 1.5563 -0.6451 -3.2170 N.am 1 0.0000 14 C12 0.8294 0.4227 -2.5398 C.ar 1 0.0000 15 C13 1.5060 1.4094 -1.7677 C.ar 1 0.0000 16 C14 0.8125 2.4229 -1.1034 C.ar 1 0.0000 17 C15 -0.5763 2.4900 -1.1996 C.ar 1 0.0000 18 O1 -1.1893 3.5228 -0.5401 0.3 1 0.0000 19 C16 -2.5338 3.7067 -0.9964 C.3 1 0.0000 20 C17 -3.2580 2.3719 -1.0806 C.3 1 0.0000 21 O2 -2.6427 1.5218 -2.0570 0.3 1 0.0000 22 C18 -1.2753 1.5304 -1.9401 C.ar 1 0.0000 23 C19 -0.5862 0.5253 -2.6174 C.ar 1 0.0000 24 O3 1.0465 -0.4406 -5.3436 O.2 1 0.0000 25 H1 0.8230 -5.0913 -4.2625 H 1 0.0000 26 H2 -0.8199 -4.5681 -3.8192 H 1 0.0000 27 H3 -0.1111 -6.5176 -2.4578 H 1 0.0000 28 H4 -0.5427 -5.5068 -0.2257 H 1 0.0000 29 H5 -1.6175 -4.8087 -1.4613 H 1 0.0000 30 H6 -0.6601 -3.0354 -0.0010 H 1 0.0000 31 H7 1.4528 -4.2073 0.5765 H 1 0.0000 32 H8 1.7877 -2.5929 -0.0949 H 1 0.0000 33 H9 3.3034 -4.3046 -1.0789 H 1 0.0000 34 H10 2.8131 -3.8074 -3.4684 H 1 0.0000 35 H11 2.6041 -2.3600 -2.4532 H 1 0.0000 36 H12 1.7704 -6.2473 -0.8522 H 1 0.0000 37 H13 2.3342 -6.0761 -2.5321 H 1 0.0000 38 H14 0.2528 -1.6063 -1.8135 H 1 0.0000 39 H15 -1.1517 -2.5366 -2.3892 H 1 0.0000 40 H16 0.3300 -2.7670 -5.2510 H 1 0.0000 41 H17 2.4237 -1.0038 -2.8194 H 1 0.0000 42 H18 2.5833 1.3652 -1.7027 H 1 0.0000 43 H19 1.3446 3.1573 -0.5171 H 1 0.0000 44 H20 -2.5179 4.1682 -1.9821 H 1 0.0000 45 H21 -3.0632 4.3573 -0.2993 H 1 0.0000 46 H22 -4.2963 2.5451 -1.3607 H 1 0.0000 47 H23 -3.2196 1.8826 -0.1064 H 1 0.0000 48 H24 -1.1435 -0.1863 -3.2100 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 1 8 1 9 7 9 1 10 3 9 1 11 5 10 1 12 1 10 1 13 1 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 17 22 ar 26 22 23 ar 27 14 23 ar 28 12 24 2 29 2 25 1 30 2 26 1 31 3 27 1 32 4 28 1 33 4 29 1 34 5 30 1 35 6 31 1 36 6 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 9 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 13 41 1 46 15 42 1 47 16 43 1 48 19 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 23 48 1 @MOLECULE Chembridge-7804823_1_8 48 52 0 0 0 SMALL NO_CHARGES VDW energy = -104.881375 @ATOM 1 C1 0.7486 -3.2114 -3.1821 C.3 1 0.0000 2 C2 0.2136 -4.6389 -3.4802 C.3 1 0.0000 3 C3 0.2706 -5.5235 -2.2250 C.3 1 0.0000 4 C4 -0.5852 -4.8849 -1.1198 C.3 1 0.0000 5 C5 -0.0535 -3.4813 -0.7892 C.3 1 0.0000 6 C6 1.4072 -3.5892 -0.3201 C.3 1 0.0000 7 C7 2.2715 -4.2265 -1.4213 C.3 1 0.0000 8 C8 2.2097 -3.3494 -2.6846 C.3 1 0.0000 9 C9 1.7270 -5.6260 -1.7467 C.3 1 0.0000 10 C10 -0.1175 -2.6035 -2.0515 C.3 1 0.0000 11 N1 0.6890 -2.3800 -4.3780 N.am 1 0.0000 12 C11 0.2286 -2.8740 -5.4946 C.2 1 0.0000 13 N2 0.1749 -2.1293 -6.5650 N.am 1 0.0000 14 C12 -0.8832 -2.3397 -7.5465 C.ar 1 0.0000 15 C13 -0.6746 -2.0831 -8.9315 C.ar 1 0.0000 16 C14 -1.6901 -2.2664 -9.8719 C.ar 1 0.0000 17 C15 -2.9410 -2.7234 -9.4607 C.ar 1 0.0000 18 O1 -3.8831 -2.9011 -10.4396 0.3 1 0.0000 19 C16 -4.9752 -3.7001 -9.9719 C.3 1 0.0000 20 C17 -5.4366 -3.2270 -8.6020 C.3 1 0.0000 21 O2 -4.3990 -3.4025 -7.6289 0.3 1 0.0000 22 C18 -3.1853 -2.9748 -8.1062 C.ar 1 0.0000 23 C19 -2.1702 -2.8076 -7.1653 C.ar 1 0.0000 24 O3 -0.1541 -4.0428 -5.5381 O.2 1 0.0000 25 H1 0.8230 -5.0913 -4.2625 H 1 0.0000 26 H2 -0.8199 -4.5681 -3.8192 H 1 0.0000 27 H3 -0.1111 -6.5176 -2.4578 H 1 0.0000 28 H4 -0.5427 -5.5068 -0.2257 H 1 0.0000 29 H5 -1.6175 -4.8087 -1.4613 H 1 0.0000 30 H6 -0.6601 -3.0354 -0.0010 H 1 0.0000 31 H7 1.4528 -4.2073 0.5765 H 1 0.0000 32 H8 1.7877 -2.5929 -0.0949 H 1 0.0000 33 H9 3.3034 -4.3046 -1.0789 H 1 0.0000 34 H10 2.8131 -3.8074 -3.4684 H 1 0.0000 35 H11 2.6041 -2.3600 -2.4532 H 1 0.0000 36 H12 1.7704 -6.2473 -0.8522 H 1 0.0000 37 H13 2.3342 -6.0761 -2.5321 H 1 0.0000 38 H14 0.2528 -1.6063 -1.8135 H 1 0.0000 39 H15 -1.1517 -2.5366 -2.3892 H 1 0.0000 40 H16 1.0063 -1.4111 -4.3421 H 1 0.0000 41 H17 0.8725 -1.4013 -6.7148 H 1 0.0000 42 H18 0.2982 -1.7405 -9.2525 H 1 0.0000 43 H19 -1.5130 -2.0589 -10.9168 H 1 0.0000 44 H20 -4.6562 -4.7385 -9.9034 H 1 0.0000 45 H21 -5.8046 -3.6207 -10.6756 H 1 0.0000 46 H22 -6.3108 -3.8027 -8.3004 H 1 0.0000 47 H23 -5.6979 -2.1694 -8.6586 H 1 0.0000 48 H24 -2.3712 -3.0386 -6.1288 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 1 8 1 9 7 9 1 10 3 9 1 11 5 10 1 12 1 10 1 13 1 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 17 22 ar 26 22 23 ar 27 14 23 ar 28 12 24 2 29 2 25 1 30 2 26 1 31 3 27 1 32 4 28 1 33 4 29 1 34 5 30 1 35 6 31 1 36 6 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 9 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 13 41 1 46 15 42 1 47 16 43 1 48 19 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 23 48 1 @MOLECULE Chembridge-7804823_1_9 48 52 0 0 0 SMALL NO_CHARGES VDW energy = -104.416760 @ATOM 1 C1 0.7486 -3.2114 -3.1821 C.3 1 0.0000 2 C2 0.2136 -4.6389 -3.4802 C.3 1 0.0000 3 C3 0.2706 -5.5235 -2.2250 C.3 1 0.0000 4 C4 -0.5852 -4.8849 -1.1198 C.3 1 0.0000 5 C5 -0.0535 -3.4813 -0.7892 C.3 1 0.0000 6 C6 1.4072 -3.5892 -0.3201 C.3 1 0.0000 7 C7 2.2715 -4.2265 -1.4213 C.3 1 0.0000 8 C8 2.2097 -3.3494 -2.6846 C.3 1 0.0000 9 C9 1.7270 -5.6260 -1.7467 C.3 1 0.0000 10 C10 -0.1175 -2.6035 -2.0515 C.3 1 0.0000 11 N1 0.6890 -2.3800 -4.3780 N.am 1 0.0000 12 C11 1.0960 -1.1410 -4.3330 C.2 1 0.0000 13 N2 1.5563 -0.6451 -3.2170 N.am 1 0.0000 14 C12 0.9033 0.5083 -2.6083 C.ar 1 0.0000 15 C13 -0.4291 0.8752 -2.9512 C.ar 1 0.0000 16 C14 -1.0516 1.9888 -2.3840 C.ar 1 0.0000 17 C15 -0.3680 2.7630 -1.4481 C.ar 1 0.0000 18 O1 -1.0473 3.8277 -0.9168 0.3 1 0.0000 19 C16 -0.4066 4.3154 0.2670 C.3 1 0.0000 20 C17 1.0923 4.4512 0.0474 C.3 1 0.0000 21 O2 1.6865 3.1707 -0.2010 0.3 1 0.0000 22 C18 0.9468 2.4389 -1.0960 C.ar 1 0.0000 23 C19 1.5674 1.3193 -1.6482 C.ar 1 0.0000 24 O3 1.0465 -0.4406 -5.3436 O.2 1 0.0000 25 H1 0.8230 -5.0913 -4.2625 H 1 0.0000 26 H2 -0.8199 -4.5681 -3.8192 H 1 0.0000 27 H3 -0.1111 -6.5176 -2.4578 H 1 0.0000 28 H4 -0.5427 -5.5068 -0.2257 H 1 0.0000 29 H5 -1.6175 -4.8087 -1.4613 H 1 0.0000 30 H6 -0.6601 -3.0354 -0.0010 H 1 0.0000 31 H7 1.4528 -4.2073 0.5765 H 1 0.0000 32 H8 1.7877 -2.5929 -0.0949 H 1 0.0000 33 H9 3.3034 -4.3046 -1.0789 H 1 0.0000 34 H10 2.8131 -3.8074 -3.4684 H 1 0.0000 35 H11 2.6041 -2.3600 -2.4532 H 1 0.0000 36 H12 1.7704 -6.2473 -0.8522 H 1 0.0000 37 H13 2.3342 -6.0761 -2.5321 H 1 0.0000 38 H14 0.2528 -1.6063 -1.8135 H 1 0.0000 39 H15 -1.1517 -2.5366 -2.3892 H 1 0.0000 40 H16 0.3300 -2.7670 -5.2510 H 1 0.0000 41 H17 2.3721 -1.0636 -2.7715 H 1 0.0000 42 H18 -0.9638 0.2686 -3.6673 H 1 0.0000 43 H19 -2.0606 2.2538 -2.6634 H 1 0.0000 44 H20 -0.5871 3.6202 1.0848 H 1 0.0000 45 H21 -0.8204 5.2917 0.5222 H 1 0.0000 46 H22 1.5458 4.8897 0.9355 H 1 0.0000 47 H23 1.2702 5.1000 -0.8114 H 1 0.0000 48 H24 2.5719 1.0687 -1.3378 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 1 8 1 9 7 9 1 10 3 9 1 11 5 10 1 12 1 10 1 13 1 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 17 22 ar 26 22 23 ar 27 14 23 ar 28 12 24 2 29 2 25 1 30 2 26 1 31 3 27 1 32 4 28 1 33 4 29 1 34 5 30 1 35 6 31 1 36 6 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 9 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 13 41 1 46 15 42 1 47 16 43 1 48 19 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 23 48 1 @MOLECULE Chembridge-7804823_1_10 48 52 0 0 0 SMALL NO_CHARGES VDW energy = -99.738200 @ATOM 1 C1 0.7486 -3.2114 -3.1821 C.3 1 0.0000 2 C2 0.2136 -4.6389 -3.4802 C.3 1 0.0000 3 C3 0.2706 -5.5235 -2.2250 C.3 1 0.0000 4 C4 -0.5852 -4.8849 -1.1198 C.3 1 0.0000 5 C5 -0.0535 -3.4813 -0.7892 C.3 1 0.0000 6 C6 1.4072 -3.5892 -0.3201 C.3 1 0.0000 7 C7 2.2715 -4.2265 -1.4213 C.3 1 0.0000 8 C8 2.2097 -3.3494 -2.6846 C.3 1 0.0000 9 C9 1.7270 -5.6260 -1.7467 C.3 1 0.0000 10 C10 -0.1175 -2.6035 -2.0515 C.3 1 0.0000 11 N1 0.6890 -2.3800 -4.3780 N.am 1 0.0000 12 C11 0.2286 -2.8740 -5.4946 C.2 1 0.0000 13 N2 0.1749 -2.1293 -6.5650 N.am 1 0.0000 14 C12 -0.7245 -2.4861 -7.6563 C.ar 1 0.0000 15 C13 -1.8098 -3.3870 -7.4611 C.ar 1 0.0000 16 C14 -2.6624 -3.7449 -8.5071 C.ar 1 0.0000 17 C15 -2.4657 -3.2051 -9.7770 C.ar 1 0.0000 18 O1 -3.3527 -3.5835 -10.7503 0.3 1 0.0000 19 C16 -3.2846 -2.7116 -11.8839 C.3 1 0.0000 20 C17 -1.8379 -2.4625 -12.2818 C.3 1 0.0000 21 O2 -1.1357 -1.7765 -11.2374 0.3 1 0.0000 22 C18 -1.4023 -2.3256 -10.0081 C.ar 1 0.0000 23 C19 -0.5573 -1.9535 -8.9635 C.ar 1 0.0000 24 O3 -0.1541 -4.0428 -5.5381 O.2 1 0.0000 25 H1 0.8230 -5.0913 -4.2625 H 1 0.0000 26 H2 -0.8199 -4.5681 -3.8192 H 1 0.0000 27 H3 -0.1111 -6.5176 -2.4578 H 1 0.0000 28 H4 -0.5427 -5.5068 -0.2257 H 1 0.0000 29 H5 -1.6175 -4.8087 -1.4613 H 1 0.0000 30 H6 -0.6601 -3.0354 -0.0010 H 1 0.0000 31 H7 1.4528 -4.2073 0.5765 H 1 0.0000 32 H8 1.7877 -2.5929 -0.0949 H 1 0.0000 33 H9 3.3034 -4.3046 -1.0789 H 1 0.0000 34 H10 2.8131 -3.8074 -3.4684 H 1 0.0000 35 H11 2.6041 -2.3600 -2.4532 H 1 0.0000 36 H12 1.7704 -6.2473 -0.8522 H 1 0.0000 37 H13 2.3342 -6.0761 -2.5321 H 1 0.0000 38 H14 0.2528 -1.6063 -1.8135 H 1 0.0000 39 H15 -1.1517 -2.5366 -2.3892 H 1 0.0000 40 H16 1.0063 -1.4111 -4.3421 H 1 0.0000 41 H17 0.7617 -1.2990 -6.6381 H 1 0.0000 42 H18 -1.9702 -3.7964 -6.4745 H 1 0.0000 43 H19 -3.4754 -4.4357 -8.3393 H 1 0.0000 44 H20 -3.7560 -1.7625 -11.6351 H 1 0.0000 45 H21 -3.8118 -3.1704 -12.7212 H 1 0.0000 46 H22 -1.8149 -1.8561 -13.1864 H 1 0.0000 47 H23 -1.3498 -3.4195 -12.4713 H 1 0.0000 48 H24 0.2381 -1.2477 -9.1570 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 1 8 1 9 7 9 1 10 3 9 1 11 5 10 1 12 1 10 1 13 1 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 17 22 ar 26 22 23 ar 27 14 23 ar 28 12 24 2 29 2 25 1 30 2 26 1 31 3 27 1 32 4 28 1 33 4 29 1 34 5 30 1 35 6 31 1 36 6 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 9 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 13 41 1 46 15 42 1 47 16 43 1 48 19 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 23 48 1 @MOLECULE Chembridge-7262741_1_1 52 54 0 0 0 SMALL NO_CHARGES VDW energy = -78.495160 @ATOM 1 C1 2.7845 -7.9314 -5.9249 C.2 1 0.0000 2 C2 1.6530 -7.3970 -5.0940 C.3 1 0.0000 3 C3 0.3219 -7.7610 -5.7584 C.3 1 0.0000 4 C4 0.1650 -7.0554 -7.1011 C.3 1 0.0000 5 C5 0.3721 -5.5482 -6.9775 C.3 1 0.0000 6 N1 1.6486 -5.2131 -6.2956 N.4 1 0.0000 7 C6 1.7866 -5.8771 -4.9751 C.3 1 0.0000 8 C7 1.7068 -3.7692 -6.1000 C.3 1 0.0000 9 C8 3.0759 -3.3849 -5.5359 C.ar 1 0.0000 10 C9 3.2470 -3.0681 -4.1602 C.ar 1 0.0000 11 C10 4.4976 -2.7043 -3.6467 C.ar 1 0.0000 12 C11 5.6136 -2.6483 -4.4874 C.ar 1 0.0000 13 C12 5.4708 -2.9609 -5.8434 C.ar 1 0.0000 14 C13 4.2288 -3.3275 -6.3636 C.ar 1 0.0000 15 O1 4.1019 -3.6074 -7.5449 0.3 1 0.0000 16 Br1 4.6833 -2.2925 -1.8330 Br 1 0.0000 17 N2 3.3570 -9.0580 -5.6000 N.am 1 0.0000 18 C14 4.8109 -9.1417 -5.5220 C.3 1 0.0000 19 C15 5.2897 -8.3829 -4.3311 C.ar 1 0.0000 20 C16 5.5648 -7.0188 -4.4453 C.ar 1 0.0000 21 C17 6.0271 -6.3093 -3.3304 C.ar 1 0.0000 22 C18 6.2080 -6.9615 -2.1072 C.ar 1 0.0000 23 C19 5.9221 -8.3277 -2.0065 C.ar 1 0.0000 24 C20 5.4604 -9.0429 -3.1124 C.ar 1 0.0000 25 C21 2.5439 -10.2332 -5.3141 C.3 1 0.0000 26 O2 3.1714 -7.3070 -6.9115 O.2 1 0.0000 27 H1 1.6917 -7.8406 -4.0991 H 1 0.0000 28 H2 -0.4959 -7.4625 -5.1024 H 1 0.0000 29 H3 0.2867 -8.8380 -5.9168 H 1 0.0000 30 H4 -0.8388 -7.2428 -7.4834 H 1 0.0000 31 H5 0.9012 -7.4564 -7.7982 H 1 0.0000 32 H6 -0.4540 -5.1267 -6.4034 H 1 0.0000 33 H7 0.3817 -5.1123 -7.9766 H 1 0.0000 34 H8 2.4228 -5.5071 -6.8909 H 1 0.0000 35 H9 1.0076 -5.5041 -4.3089 H 1 0.0000 36 H10 2.7655 -5.6390 -4.5595 H 1 0.0000 37 H11 0.9281 -3.4654 -5.4001 H 1 0.0000 38 H12 1.5527 -3.2664 -7.0547 H 1 0.0000 39 H13 2.3908 -3.1114 -3.5035 H 1 0.0000 40 H14 6.5818 -2.3670 -4.1022 H 1 0.0000 41 H15 6.3314 -2.9191 -6.4934 H 1 0.0000 42 H16 3.1615 -3.8229 -7.6503 H 1 0.0000 43 H17 5.1103 -10.1849 -5.4326 H 1 0.0000 44 H18 5.2482 -8.7135 -6.4246 H 1 0.0000 45 H19 5.4261 -6.5054 -5.3850 H 1 0.0000 46 H20 6.2454 -5.2563 -3.4118 H 1 0.0000 47 H21 6.5655 -6.4254 -1.2416 H 1 0.0000 48 H22 6.0602 -8.8335 -1.0622 H 1 0.0000 49 H23 5.2312 -10.0960 -3.0380 H 1 0.0000 50 H24 3.1930 -11.0725 -5.0638 H 1 0.0000 51 H25 1.9472 -10.4845 -6.1913 H 1 0.0000 52 H26 1.8820 -10.0224 -4.4742 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 2 7 1 8 6 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 14 15 1 17 11 16 1 18 1 17 1 19 17 18 1 20 18 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 17 25 1 28 1 26 2 29 2 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 10 39 1 42 12 40 1 43 13 41 1 44 15 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 @MOLECULE Chembridge-7262741_1_2 52 54 0 0 0 SMALL NO_CHARGES VDW energy = -68.096210 @ATOM 1 C1 2.7845 -7.9314 -5.9249 C.2 1 0.0000 2 C2 1.6530 -7.3970 -5.0940 C.3 1 0.0000 3 C3 0.3424 -7.5380 -5.8739 C.3 1 0.0000 4 C4 0.3429 -6.6544 -7.1167 C.3 1 0.0000 5 C5 0.6789 -5.2038 -6.7813 C.3 1 0.0000 6 N1 1.9313 -5.0880 -5.9909 N.4 1 0.0000 7 C6 1.9175 -5.9258 -4.7656 C.3 1 0.0000 8 C7 2.1086 -3.6942 -5.6011 C.3 1 0.0000 9 C8 3.5520 -3.4708 -5.1456 C.ar 1 0.0000 10 C9 3.8857 -3.3706 -3.7669 C.ar 1 0.0000 11 C10 5.2047 -3.1536 -3.3507 C.ar 1 0.0000 12 C11 6.2291 -3.0332 -4.2950 C.ar 1 0.0000 13 C12 5.9257 -3.1336 -5.6569 C.ar 1 0.0000 14 C13 4.6143 -3.3527 -6.0810 C.ar 1 0.0000 15 O1 4.3471 -3.4477 -7.2681 0.3 1 0.0000 16 Br1 5.6048 -3.0252 -1.5294 Br 1 0.0000 17 N2 3.3570 -9.0580 -5.6000 N.am 1 0.0000 18 C14 3.0701 -9.6772 -4.3112 C.3 1 0.0000 19 C15 3.6360 -8.8357 -3.2180 C.ar 1 0.0000 20 C16 2.8598 -8.5501 -2.0931 C.ar 1 0.0000 21 C17 3.3865 -7.7488 -1.0729 C.ar 1 0.0000 22 C18 4.6847 -7.2409 -1.1769 C.ar 1 0.0000 23 C19 5.4530 -7.5409 -2.3074 C.ar 1 0.0000 24 C20 4.9364 -8.3391 -3.3291 C.ar 1 0.0000 25 C21 4.2831 -9.6986 -6.5252 C.3 1 0.0000 26 O2 3.1714 -7.3070 -6.9115 O.2 1 0.0000 27 H1 1.5829 -7.9658 -4.1668 H 1 0.0000 28 H2 -0.4873 -7.2454 -5.2303 H 1 0.0000 29 H3 0.2191 -8.5769 -6.1767 H 1 0.0000 30 H4 -0.6455 -6.6899 -7.5757 H 1 0.0000 31 H5 1.0848 -7.0347 -7.8193 H 1 0.0000 32 H6 -0.1421 -4.7785 -6.2027 H 1 0.0000 33 H7 0.7965 -4.6469 -7.7110 H 1 0.0000 34 H8 2.7140 -5.3795 -6.5764 H 1 0.0000 35 H9 1.1325 -5.5649 -4.0997 H 1 0.0000 36 H10 2.8835 -5.8420 -4.2683 H 1 0.0000 37 H11 1.4293 -3.4563 -4.7823 H 1 0.0000 38 H12 1.8917 -3.0482 -6.4517 H 1 0.0000 39 H13 3.1010 -3.4650 -3.0310 H 1 0.0000 40 H14 7.2489 -2.8638 -3.9850 H 1 0.0000 41 H15 6.7154 -3.0419 -6.3869 H 1 0.0000 42 H16 3.3882 -3.5950 -7.2968 H 1 0.0000 43 H17 1.9922 -9.7639 -4.1818 H 1 0.0000 44 H18 3.5220 -10.6690 -4.2761 H 1 0.0000 45 H19 1.8568 -8.9394 -2.0022 H 1 0.0000 46 H20 2.7917 -7.5207 -0.2027 H 1 0.0000 47 H21 5.1006 -6.6209 -0.3976 H 1 0.0000 48 H22 6.4566 -7.1504 -2.3896 H 1 0.0000 49 H23 5.5280 -8.5797 -4.2004 H 1 0.0000 50 H24 4.6578 -10.6222 -6.0835 H 1 0.0000 51 H25 5.1182 -9.0273 -6.7266 H 1 0.0000 52 H26 3.7673 -9.9250 -7.4583 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 2 7 1 8 6 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 14 15 1 17 11 16 1 18 1 17 1 19 17 18 1 20 18 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 17 25 1 28 1 26 2 29 2 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 10 39 1 42 12 40 1 43 13 41 1 44 15 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 @MOLECULE Chembridge-7262741_1_3 52 54 0 0 0 SMALL NO_CHARGES VDW energy = -64.353069 @ATOM 1 C1 2.7845 -7.9314 -5.9249 C.2 1 0.0000 2 C2 1.6530 -7.3970 -5.0940 C.3 1 0.0000 3 C3 0.4812 -7.0323 -6.0103 C.3 1 0.0000 4 C4 0.8440 -5.8756 -6.9352 C.3 1 0.0000 5 C5 1.3842 -4.6770 -6.1597 C.3 1 0.0000 6 N1 2.4933 -5.0552 -5.2467 N.4 1 0.0000 7 C6 2.1287 -6.1614 -4.3264 C.3 1 0.0000 8 C7 2.8604 -3.8890 -4.4521 C.3 1 0.0000 9 C8 3.9478 -3.0965 -5.1801 C.ar 1 0.0000 10 C9 3.6421 -1.9064 -5.8960 C.ar 1 0.0000 11 C10 4.6352 -1.1880 -6.5726 C.ar 1 0.0000 12 C11 5.9609 -1.6324 -6.5533 C.ar 1 0.0000 13 C12 6.2866 -2.7977 -5.8511 C.ar 1 0.0000 14 C13 5.3039 -3.5187 -5.1713 C.ar 1 0.0000 15 O1 5.5856 -4.5320 -4.5521 0.3 1 0.0000 16 Br1 4.1949 0.3709 -7.5050 Br 1 0.0000 17 N2 3.3570 -9.0580 -5.6000 N.am 1 0.0000 18 C14 4.1449 -9.7873 -6.5870 C.3 1 0.0000 19 C15 3.2441 -10.3137 -7.6522 C.ar 1 0.0000 20 C16 2.4163 -11.4049 -7.3805 C.ar 1 0.0000 21 C17 1.5803 -11.9076 -8.3848 C.ar 1 0.0000 22 C18 1.5701 -11.3175 -9.6520 C.ar 1 0.0000 23 C19 2.4006 -10.2206 -9.9076 C.ar 1 0.0000 24 C20 3.2369 -9.7125 -8.9125 C.ar 1 0.0000 25 C21 3.2100 -9.5878 -4.2503 C.3 1 0.0000 26 O2 3.1714 -7.3070 -6.9115 O.2 1 0.0000 27 H1 1.3313 -8.1596 -4.3847 H 1 0.0000 28 H2 -0.3724 -6.7426 -5.3972 H 1 0.0000 29 H3 0.2181 -7.9003 -6.6133 H 1 0.0000 30 H4 -0.0473 -5.5681 -7.4827 H 1 0.0000 31 H5 1.6058 -6.2125 -7.6388 H 1 0.0000 32 H6 0.5740 -4.2476 -5.5690 H 1 0.0000 33 H7 1.7502 -3.9355 -6.8700 H 1 0.0000 34 H8 3.2921 -5.3487 -5.8090 H 1 0.0000 35 H9 1.3276 -5.8234 -3.6678 H 1 0.0000 36 H10 3.0012 -6.4287 -3.7307 H 1 0.0000 37 H11 3.2369 -4.2139 -3.4819 H 1 0.0000 38 H12 1.9845 -3.2567 -4.3080 H 1 0.0000 39 H13 2.6212 -1.5548 -5.9139 H 1 0.0000 40 H14 6.7338 -1.0874 -7.0732 H 1 0.0000 41 H15 7.3096 -3.1415 -5.8344 H 1 0.0000 42 H16 4.7438 -4.8376 -4.1780 H 1 0.0000 43 H17 4.8803 -9.1180 -7.0312 H 1 0.0000 44 H18 4.6562 -10.6189 -6.1009 H 1 0.0000 45 H19 2.4152 -11.8662 -6.4043 H 1 0.0000 46 H20 0.9409 -12.7524 -8.1837 H 1 0.0000 47 H21 0.9311 -11.6974 -10.4344 H 1 0.0000 48 H22 2.3937 -9.7624 -10.8857 H 1 0.0000 49 H23 3.8744 -8.8613 -9.1024 H 1 0.0000 50 H24 3.7539 -10.5290 -4.1678 H 1 0.0000 51 H25 2.1540 -9.7589 -4.0400 H 1 0.0000 52 H26 3.6109 -8.8722 -3.5326 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 2 7 1 8 6 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 14 15 1 17 11 16 1 18 1 17 1 19 17 18 1 20 18 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 17 25 1 28 1 26 2 29 2 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 10 39 1 42 12 40 1 43 13 41 1 44 15 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 @MOLECULE Chembridge-7262741_1_4 52 54 0 0 0 SMALL NO_CHARGES VDW energy = -63.901171 @ATOM 1 C1 2.7845 -7.9314 -5.9249 C.2 1 0.0000 2 C2 1.6530 -7.3970 -5.0940 C.3 1 0.0000 3 C3 0.5425 -8.4489 -5.0156 C.3 1 0.0000 4 C4 -0.0827 -8.6935 -6.3847 C.3 1 0.0000 5 C5 -0.5440 -7.3935 -7.0380 C.3 1 0.0000 6 N1 0.5329 -6.3707 -7.0702 N.4 1 0.0000 7 C6 1.1201 -6.1118 -5.7316 C.3 1 0.0000 8 C7 -0.0236 -5.1248 -7.5844 C.3 1 0.0000 9 C8 -0.4998 -5.3334 -9.0232 C.ar 1 0.0000 10 C9 0.4024 -5.2566 -10.1198 C.ar 1 0.0000 11 C10 -0.0359 -5.4352 -11.4374 C.ar 1 0.0000 12 C11 -1.3839 -5.6980 -11.7004 C.ar 1 0.0000 13 C12 -2.2892 -5.7835 -10.6373 C.ar 1 0.0000 14 C13 -1.8610 -5.6098 -9.3205 C.ar 1 0.0000 15 O1 -2.6468 -5.6905 -8.3901 0.3 1 0.0000 16 Br1 1.1792 -5.3247 -12.8533 Br 1 0.0000 17 N2 3.3570 -9.0580 -5.6000 N.am 1 0.0000 18 C14 3.6901 -9.3320 -4.2069 C.3 1 0.0000 19 C15 4.5573 -8.2400 -3.6787 C.ar 1 0.0000 20 C16 4.5207 -7.9246 -2.3190 C.ar 1 0.0000 21 C17 5.3251 -6.8904 -1.8256 C.ar 1 0.0000 22 C18 6.1646 -6.1797 -2.6883 C.ar 1 0.0000 23 C19 6.1952 -6.5113 -4.0475 C.ar 1 0.0000 24 C20 5.3972 -7.5410 -4.5482 C.ar 1 0.0000 25 C21 3.6634 -10.0435 -6.6290 C.3 1 0.0000 26 O2 3.1714 -7.3070 -6.9115 O.2 1 0.0000 27 H1 2.0126 -7.1777 -4.0886 H 1 0.0000 28 H2 -0.2295 -8.0999 -4.3296 H 1 0.0000 29 H3 0.9632 -9.3828 -4.6452 H 1 0.0000 30 H4 -0.9427 -9.3533 -6.2675 H 1 0.0000 31 H5 0.6564 -9.1693 -7.0297 H 1 0.0000 32 H6 -1.3881 -6.9970 -6.4724 H 1 0.0000 33 H7 -0.8578 -7.6066 -8.0600 H 1 0.0000 34 H8 1.2721 -6.6957 -7.6933 H 1 0.0000 35 H9 0.3512 -5.6878 -5.0845 H 1 0.0000 36 H10 1.9402 -5.4017 -5.8360 H 1 0.0000 37 H11 0.7422 -4.3491 -7.5650 H 1 0.0000 38 H12 -0.8655 -4.8189 -6.9635 H 1 0.0000 39 H13 1.4456 -5.0566 -9.9252 H 1 0.0000 40 H14 -1.7327 -5.8352 -12.7125 H 1 0.0000 41 H15 -3.3298 -5.9873 -10.8386 H 1 0.0000 42 H16 -2.1104 -5.5338 -7.5965 H 1 0.0000 43 H17 2.7753 -9.3860 -3.6186 H 1 0.0000 44 H18 4.2221 -10.2816 -4.1407 H 1 0.0000 45 H19 3.8773 -8.4691 -1.6441 H 1 0.0000 46 H20 5.2994 -6.6384 -0.7773 H 1 0.0000 47 H21 6.7877 -5.3795 -2.3196 H 1 0.0000 48 H22 6.8438 -5.9643 -4.7158 H 1 0.0000 49 H23 5.4226 -7.8059 -5.5952 H 1 0.0000 50 H24 4.1359 -10.9127 -6.1711 H 1 0.0000 51 H25 4.3414 -9.6052 -7.3616 H 1 0.0000 52 H26 2.7426 -10.3497 -7.1255 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 2 7 1 8 6 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 14 15 1 17 11 16 1 18 1 17 1 19 17 18 1 20 18 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 17 25 1 28 1 26 2 29 2 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 10 39 1 42 12 40 1 43 13 41 1 44 15 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 @MOLECULE Chembridge-7262741_1_5 52 54 0 0 0 SMALL NO_CHARGES VDW energy = -62.060322 @ATOM 1 C1 2.7845 -7.9314 -5.9249 C.2 1 0.0000 2 C2 1.6530 -7.3970 -5.0940 C.3 1 0.0000 3 C3 0.3623 -8.1340 -5.4635 C.3 1 0.0000 4 C4 -0.0534 -7.8317 -6.8991 C.3 1 0.0000 5 C5 -0.1331 -6.3303 -7.1624 C.3 1 0.0000 6 N1 1.1116 -5.6253 -6.7617 N.4 1 0.0000 7 C6 1.4986 -5.8969 -5.3545 C.3 1 0.0000 8 C7 0.9055 -4.1905 -6.9202 C.3 1 0.0000 9 C8 2.2139 -3.4516 -6.6329 C.ar 1 0.0000 10 C9 3.2350 -3.3450 -7.6170 C.ar 1 0.0000 11 C10 4.4374 -2.6795 -7.3497 C.ar 1 0.0000 12 C11 4.6563 -2.0992 -6.0964 C.ar 1 0.0000 13 C12 3.6641 -2.1866 -5.1142 C.ar 1 0.0000 14 C13 2.4611 -2.8453 -5.3725 C.ar 1 0.0000 15 O1 1.5906 -2.9176 -4.5201 0.3 1 0.0000 16 Br1 5.7575 -2.5617 -8.6677 Br 1 0.0000 17 N2 3.3570 -9.0580 -5.6000 N.am 1 0.0000 18 C14 3.6109 -9.3697 -4.1982 C.3 1 0.0000 19 C15 3.9781 -8.1216 -3.4696 C.ar 1 0.0000 20 C16 4.8424 -7.2016 -4.0665 C.ar 1 0.0000 21 C17 5.1976 -6.0361 -3.3768 C.ar 1 0.0000 22 C18 4.6861 -5.7915 -2.0991 C.ar 1 0.0000 23 C19 3.8160 -6.7196 -1.5164 C.ar 1 0.0000 24 C20 3.4560 -7.8839 -2.1965 C.ar 1 0.0000 25 C21 3.7425 -10.0058 -6.6378 C.3 1 0.0000 26 O2 3.1714 -7.3070 -6.9115 O.2 1 0.0000 27 H1 1.8699 -7.5585 -4.0381 H 1 0.0000 28 H2 -0.4333 -7.8172 -4.7890 H 1 0.0000 29 H3 0.5228 -9.2062 -5.3585 H 1 0.0000 30 H4 -1.0326 -8.2741 -7.0840 H 1 0.0000 31 H5 0.6786 -8.2702 -7.5778 H 1 0.0000 32 H6 -0.9683 -5.9186 -6.5945 H 1 0.0000 33 H7 -0.3017 -6.1693 -8.2273 H 1 0.0000 34 H8 1.8693 -5.9295 -7.3728 H 1 0.0000 35 H9 0.7274 -5.5000 -4.6931 H 1 0.0000 36 H10 2.4468 -5.4017 -5.1462 H 1 0.0000 37 H11 0.1385 -3.8539 -6.2223 H 1 0.0000 38 H12 0.5853 -3.9795 -7.9404 H 1 0.0000 39 H13 3.0730 -3.7882 -8.5883 H 1 0.0000 40 H14 5.5804 -1.5858 -5.8793 H 1 0.0000 41 H15 3.8310 -1.7383 -4.1467 H 1 0.0000 42 H16 0.8710 -3.4151 -4.9403 H 1 0.0000 43 H17 2.7145 -9.7995 -3.7535 H 1 0.0000 44 H18 4.4310 -10.0850 -4.1279 H 1 0.0000 45 H19 5.2410 -7.3802 -5.0539 H 1 0.0000 46 H20 5.8677 -5.3227 -3.8297 H 1 0.0000 47 H21 4.9543 -4.8974 -1.5573 H 1 0.0000 48 H22 3.4187 -6.5323 -0.5296 H 1 0.0000 49 H23 2.7787 -8.6000 -1.7542 H 1 0.0000 50 H24 4.2025 -10.8809 -6.1784 H 1 0.0000 51 H25 4.4551 -9.5339 -7.3145 H 1 0.0000 52 H26 2.8589 -10.3116 -7.1980 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 2 7 1 8 6 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 14 15 1 17 11 16 1 18 1 17 1 19 17 18 1 20 18 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 17 25 1 28 1 26 2 29 2 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 10 39 1 42 12 40 1 43 13 41 1 44 15 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 @MOLECULE Chembridge-7262741_1_6 52 54 0 0 0 SMALL NO_CHARGES VDW energy = -61.598035 @ATOM 1 C1 2.7845 -7.9314 -5.9249 C.2 1 0.0000 2 C2 1.6530 -7.3970 -5.0940 C.3 1 0.0000 3 C3 0.3281 -7.9478 -5.6298 C.3 1 0.0000 4 C4 0.0408 -7.4243 -7.0329 C.3 1 0.0000 5 C5 0.1177 -5.9012 -7.0969 C.3 1 0.0000 6 N1 1.3917 -5.3814 -6.5371 N.4 1 0.0000 7 C6 1.6554 -5.8680 -5.1596 C.3 1 0.0000 8 C7 1.3297 -3.9248 -6.5134 C.3 1 0.0000 9 C8 1.4345 -3.3857 -7.9413 C.ar 1 0.0000 10 C9 0.2886 -2.9183 -8.6418 C.ar 1 0.0000 11 C10 0.3828 -2.4367 -9.9530 C.ar 1 0.0000 12 C11 1.6205 -2.4041 -10.6029 C.ar 1 0.0000 13 C12 2.7627 -2.8537 -9.9320 C.ar 1 0.0000 14 C13 2.6791 -3.3327 -8.6238 C.ar 1 0.0000 15 O1 3.6746 -3.7194 -8.0331 0.3 1 0.0000 16 Br1 -1.1461 -1.8328 -10.8427 Br 1 0.0000 17 N2 3.3570 -9.0580 -5.6000 N.am 1 0.0000 18 C14 2.6226 -10.0536 -4.8279 C.3 1 0.0000 19 C15 1.8279 -10.9126 -5.7520 C.ar 1 0.0000 20 C16 0.7444 -11.6418 -5.2579 C.ar 1 0.0000 21 C17 0.0066 -12.4587 -6.1230 C.ar 1 0.0000 22 C18 0.3491 -12.5408 -7.4758 C.ar 1 0.0000 23 C19 1.4336 -11.7993 -7.9578 C.ar 1 0.0000 24 C20 2.1745 -10.9820 -7.1029 C.ar 1 0.0000 25 C21 4.7306 -9.3223 -6.0090 C.3 1 0.0000 26 O2 3.1714 -7.3070 -6.9115 O.2 1 0.0000 27 H1 1.7817 -7.7130 -4.0588 H 1 0.0000 28 H2 -0.4790 -7.6417 -4.9642 H 1 0.0000 29 H3 0.3818 -9.0352 -5.6604 H 1 0.0000 30 H4 -0.9601 -7.7392 -7.3293 H 1 0.0000 31 H5 0.7739 -7.8435 -7.7225 H 1 0.0000 32 H6 -0.7129 -5.4839 -6.5262 H 1 0.0000 33 H7 0.0375 -5.5894 -8.1384 H 1 0.0000 34 H8 2.1581 -5.6794 -7.1405 H 1 0.0000 35 H9 0.8806 -5.4837 -4.4949 H 1 0.0000 36 H10 2.6287 -5.5010 -4.8346 H 1 0.0000 37 H11 2.1555 -3.5353 -5.9175 H 1 0.0000 38 H12 0.3841 -3.6080 -6.0737 H 1 0.0000 39 H13 -0.6707 -2.9377 -8.1463 H 1 0.0000 40 H14 1.7038 -2.0368 -11.6143 H 1 0.0000 41 H15 3.7190 -2.8282 -10.4318 H 1 0.0000 42 H16 3.3545 -3.9957 -7.1595 H 1 0.0000 43 H17 3.3250 -10.6720 -4.2711 H 1 0.0000 44 H18 1.9501 -9.5503 -4.1325 H 1 0.0000 45 H19 0.4704 -11.5835 -4.2152 H 1 0.0000 46 H20 -0.8292 -13.0279 -5.7480 H 1 0.0000 47 H21 -0.2113 -13.1684 -8.1516 H 1 0.0000 48 H22 1.6995 -11.8603 -9.0028 H 1 0.0000 49 H23 3.0080 -10.4018 -7.4714 H 1 0.0000 50 H24 5.0346 -10.3053 -5.6488 H 1 0.0000 51 H25 5.3881 -8.5616 -5.5876 H 1 0.0000 52 H26 4.7979 -9.2969 -7.0966 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 2 7 1 8 6 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 14 15 1 17 11 16 1 18 1 17 1 19 17 18 1 20 18 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 17 25 1 28 1 26 2 29 2 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 10 39 1 42 12 40 1 43 13 41 1 44 15 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 @MOLECULE Chembridge-7262741_1_7 52 54 0 0 0 SMALL NO_CHARGES VDW energy = -59.708426 @ATOM 1 C1 2.7845 -7.9314 -5.9249 C.2 1 0.0000 2 C2 1.6530 -7.3970 -5.0940 C.3 1 0.0000 3 C3 0.7642 -6.5039 -5.9647 C.3 1 0.0000 4 C4 1.5141 -5.2569 -6.4207 C.3 1 0.0000 5 C5 2.1358 -4.5073 -5.2453 C.3 1 0.0000 6 N1 2.9622 -5.3964 -4.3889 N.4 1 0.0000 7 C6 2.2215 -6.5949 -3.9212 C.3 1 0.0000 8 C7 3.4072 -4.6393 -3.2249 C.3 1 0.0000 9 C8 4.1091 -3.3602 -3.6853 C.ar 1 0.0000 10 C9 5.2574 -3.4067 -4.5227 C.ar 1 0.0000 11 C10 5.9069 -2.2365 -4.9337 C.ar 1 0.0000 12 C11 5.4301 -0.9871 -4.5250 C.ar 1 0.0000 13 C12 4.2987 -0.9162 -3.7054 C.ar 1 0.0000 14 C13 3.6429 -2.0771 -3.2931 C.ar 1 0.0000 15 O1 2.6516 -2.0186 -2.5836 0.3 1 0.0000 16 Br1 7.4153 -2.3374 -6.0329 Br 1 0.0000 17 N2 3.3570 -9.0580 -5.6000 N.am 1 0.0000 18 C14 4.7165 -9.3407 -6.0457 C.3 1 0.0000 19 C15 5.6827 -8.5582 -5.2226 C.ar 1 0.0000 20 C16 6.3494 -7.4694 -5.7880 C.ar 1 0.0000 21 C17 7.2665 -6.7430 -5.0190 C.ar 1 0.0000 22 C18 7.5106 -7.1022 -3.6903 C.ar 1 0.0000 23 C19 6.8302 -8.1919 -3.1355 C.ar 1 0.0000 24 C20 5.9139 -8.9216 -3.8943 C.ar 1 0.0000 25 C21 2.6385 -10.0342 -4.7909 C.3 1 0.0000 26 O2 3.1714 -7.3070 -6.9115 O.2 1 0.0000 27 H1 1.0613 -8.2274 -4.7088 H 1 0.0000 28 H2 -0.1098 -6.2017 -5.3875 H 1 0.0000 29 H3 0.4448 -7.0666 -6.8409 H 1 0.0000 30 H4 0.8172 -4.5931 -6.9328 H 1 0.0000 31 H5 2.3065 -5.5538 -7.1082 H 1 0.0000 32 H6 1.3359 -4.0802 -4.6393 H 1 0.0000 33 H7 2.7661 -3.7071 -5.6335 H 1 0.0000 34 H8 3.7734 -5.7033 -4.9255 H 1 0.0000 35 H9 1.3995 -6.2742 -3.2799 H 1 0.0000 36 H10 2.8998 -7.2309 -3.3528 H 1 0.0000 37 H11 4.1020 -5.2440 -2.6417 H 1 0.0000 38 H12 2.5464 -4.3800 -2.6087 H 1 0.0000 39 H13 5.6307 -4.3674 -4.8450 H 1 0.0000 40 H14 5.9245 -0.0790 -4.8344 H 1 0.0000 41 H15 3.9288 0.0474 -3.3899 H 1 0.0000 42 H16 2.3915 -2.9429 -2.4421 H 1 0.0000 43 H17 4.9217 -10.4043 -5.9335 H 1 0.0000 44 H18 4.8212 -9.0583 -7.0938 H 1 0.0000 45 H19 6.1662 -7.1825 -6.8126 H 1 0.0000 46 H20 7.7882 -5.9031 -5.4499 H 1 0.0000 47 H21 8.2166 -6.5507 -3.0885 H 1 0.0000 48 H22 7.0164 -8.4707 -2.1087 H 1 0.0000 49 H23 5.3805 -9.7590 -3.4685 H 1 0.0000 50 H24 3.2726 -10.9049 -4.6231 H 1 0.0000 51 H25 1.7311 -10.3406 -5.3117 H 1 0.0000 52 H26 2.3728 -9.5879 -3.8326 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 2 7 1 8 6 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 14 15 1 17 11 16 1 18 1 17 1 19 17 18 1 20 18 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 17 25 1 28 1 26 2 29 2 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 10 39 1 42 12 40 1 43 13 41 1 44 15 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 @MOLECULE Chembridge-7262741_1_8 52 54 0 0 0 SMALL NO_CHARGES VDW energy = -58.554519 @ATOM 1 C1 2.7845 -7.9314 -5.9249 C.2 1 0.0000 2 C2 1.6530 -7.3970 -5.0940 C.3 1 0.0000 3 C3 0.3416 -8.0441 -5.5495 C.3 1 0.0000 4 C4 -0.0123 -7.6291 -6.9734 C.3 1 0.0000 5 C5 -0.0124 -6.1116 -7.1386 C.3 1 0.0000 6 N1 1.2504 -5.4963 -6.6556 N.4 1 0.0000 7 C6 1.5782 -5.8773 -5.2588 C.3 1 0.0000 8 C7 1.1176 -4.0458 -6.7245 C.3 1 0.0000 9 C8 0.9034 -3.6209 -8.1785 C.ar 1 0.0000 10 C9 1.9205 -3.7936 -9.1573 C.ar 1 0.0000 11 C10 1.7288 -3.3933 -10.4852 C.ar 1 0.0000 12 C11 0.5186 -2.8125 -10.8767 C.ar 1 0.0000 13 C12 -0.4987 -2.6374 -9.9325 C.ar 1 0.0000 14 C13 -0.3178 -3.0360 -8.6074 C.ar 1 0.0000 15 O1 -1.2056 -2.8910 -7.7825 0.3 1 0.0000 16 Br1 3.0899 -3.6343 -11.7434 Br 1 0.0000 17 N2 3.3570 -9.0580 -5.6000 N.am 1 0.0000 18 C14 4.6632 -9.3984 -6.1520 C.3 1 0.0000 19 C15 4.5189 -9.7421 -7.5958 C.ar 1 0.0000 20 C16 3.8202 -10.8929 -7.9659 C.ar 1 0.0000 21 C17 3.6963 -11.2226 -9.3210 C.ar 1 0.0000 22 C18 4.2646 -10.4017 -10.2994 C.ar 1 0.0000 23 C19 4.9565 -9.2482 -9.9134 C.ar 1 0.0000 24 C20 5.0848 -8.9114 -8.5651 C.ar 1 0.0000 25 C21 2.6918 -9.9765 -4.6847 C.3 1 0.0000 26 O2 3.1714 -7.3070 -6.9115 O.2 1 0.0000 27 H1 1.8275 -7.6371 -4.0452 H 1 0.0000 28 H2 -0.4597 -7.7328 -4.8791 H 1 0.0000 29 H3 0.4479 -9.1274 -5.5112 H 1 0.0000 30 H4 -1.0047 -8.0098 -7.2160 H 1 0.0000 31 H5 0.7200 -8.0581 -7.6579 H 1 0.0000 32 H6 -0.8453 -5.6970 -6.5694 H 1 0.0000 33 H7 -0.1384 -5.8738 -8.1950 H 1 0.0000 34 H8 2.0125 -5.7972 -7.2630 H 1 0.0000 35 H9 0.8053 -5.4868 -4.5955 H 1 0.0000 36 H10 2.5413 -5.4440 -4.9902 H 1 0.0000 37 H11 2.0247 -3.5789 -6.3404 H 1 0.0000 38 H12 0.2647 -3.7297 -6.1240 H 1 0.0000 39 H13 2.8572 -4.2437 -8.8639 H 1 0.0000 40 H14 0.3612 -2.4985 -11.8972 H 1 0.0000 41 H15 -1.4338 -2.1902 -10.2334 H 1 0.0000 42 H16 -0.8370 -3.2403 -6.9554 H 1 0.0000 43 H17 5.3350 -8.5478 -6.0465 H 1 0.0000 44 H18 5.0726 -10.2545 -5.6147 H 1 0.0000 45 H19 3.3757 -11.5323 -7.2180 H 1 0.0000 46 H20 3.1614 -12.1119 -9.6145 H 1 0.0000 47 H21 4.1770 -10.6467 -11.3467 H 1 0.0000 48 H22 5.3957 -8.6119 -10.6676 H 1 0.0000 49 H23 5.6115 -8.0181 -8.2623 H 1 0.0000 50 H24 3.3175 -10.8563 -4.5337 H 1 0.0000 51 H25 1.7337 -10.2803 -5.1071 H 1 0.0000 52 H26 2.5251 -9.4806 -3.7285 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 2 7 1 8 6 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 14 15 1 17 11 16 1 18 1 17 1 19 17 18 1 20 18 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 17 25 1 28 1 26 2 29 2 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 10 39 1 42 12 40 1 43 13 41 1 44 15 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 @MOLECULE Chembridge-7262741_1_9 52 54 0 0 0 SMALL NO_CHARGES VDW energy = -58.471499 @ATOM 1 C1 2.7845 -7.9314 -5.9249 C.2 1 0.0000 2 C2 1.6530 -7.3970 -5.0940 C.3 1 0.0000 3 C3 0.5302 -6.9163 -6.0181 C.3 1 0.0000 4 C4 0.9772 -5.7213 -6.8532 C.3 1 0.0000 5 C5 1.5477 -4.6037 -5.9841 C.3 1 0.0000 6 N1 2.6075 -5.0945 -5.0661 N.4 1 0.0000 7 C6 2.1612 -6.2388 -4.2324 C.3 1 0.0000 8 C7 3.0030 -4.0018 -4.1853 C.3 1 0.0000 9 C8 3.9881 -3.0875 -4.9163 C.ar 1 0.0000 10 C9 5.3643 -3.4259 -5.0339 C.ar 1 0.0000 11 C10 6.2679 -2.5831 -5.6920 C.ar 1 0.0000 12 C11 5.8267 -1.3811 -6.2540 C.ar 1 0.0000 13 C12 4.4763 -1.0295 -6.1556 C.ar 1 0.0000 14 C13 3.5677 -1.8647 -5.5041 C.ar 1 0.0000 15 O1 2.3876 -1.5643 -5.4222 0.3 1 0.0000 16 Br1 8.0702 -3.0606 -5.8246 Br 1 0.0000 17 N2 3.3570 -9.0580 -5.6000 N.am 1 0.0000 18 C14 3.3960 -9.4808 -4.2048 C.3 1 0.0000 19 C15 4.3052 -8.5818 -3.4378 C.ar 1 0.0000 20 C16 4.0879 -8.3796 -2.0734 C.ar 1 0.0000 21 C17 4.9337 -7.5249 -1.3562 C.ar 1 0.0000 22 C18 5.9936 -6.8807 -2.0009 C.ar 1 0.0000 23 C19 6.2027 -7.0981 -3.3674 C.ar 1 0.0000 24 C20 5.3651 -7.9486 -4.0903 C.ar 1 0.0000 25 C21 3.9573 -9.8948 -6.6312 C.3 1 0.0000 26 O2 3.1714 -7.3070 -6.9115 O.2 1 0.0000 27 H1 1.2728 -8.1873 -4.4467 H 1 0.0000 28 H2 -0.3283 -6.6254 -5.4125 H 1 0.0000 29 H3 0.2463 -7.7294 -6.6849 H 1 0.0000 30 H4 0.1197 -5.3355 -7.4050 H 1 0.0000 31 H5 1.7447 -6.0489 -7.5548 H 1 0.0000 32 H6 0.7399 -4.1741 -5.3904 H 1 0.0000 33 H7 1.9712 -3.8366 -6.6326 H 1 0.0000 34 H8 3.4094 -5.3898 -5.6228 H 1 0.0000 35 H9 1.3559 -5.9052 -3.5767 H 1 0.0000 36 H10 3.0003 -6.5867 -3.6303 H 1 0.0000 37 H11 3.4797 -4.4083 -3.2930 H 1 0.0000 38 H12 2.1214 -3.4297 -3.8969 H 1 0.0000 39 H13 5.7128 -4.3537 -4.6048 H 1 0.0000 40 H14 6.5153 -0.7231 -6.7616 H 1 0.0000 41 H15 4.1340 -0.1025 -6.5898 H 1 0.0000 42 H16 1.9776 -2.2953 -4.9328 H 1 0.0000 43 H17 2.3937 -9.4305 -3.7819 H 1 0.0000 44 H18 3.7649 -10.5054 -4.1460 H 1 0.0000 45 H19 3.2735 -8.8743 -1.5658 H 1 0.0000 46 H20 4.7699 -7.3607 -0.3029 H 1 0.0000 47 H21 6.6509 -6.2184 -1.4587 H 1 0.0000 48 H22 7.0216 -6.6021 -3.8675 H 1 0.0000 49 H23 5.5267 -8.1256 -5.1437 H 1 0.0000 50 H24 4.3834 -10.7874 -6.1729 H 1 0.0000 51 H25 4.7438 -9.3368 -7.1398 H 1 0.0000 52 H26 3.1947 -10.1858 -7.3535 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 2 7 1 8 6 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 14 15 1 17 11 16 1 18 1 17 1 19 17 18 1 20 18 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 17 25 1 28 1 26 2 29 2 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 10 39 1 42 12 40 1 43 13 41 1 44 15 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 @MOLECULE Chembridge-7262741_1_10 52 54 0 0 0 SMALL NO_CHARGES VDW energy = -56.887350 @ATOM 1 C1 2.7845 -7.9314 -5.9249 C.2 1 0.0000 2 C2 1.6530 -7.3970 -5.0940 C.3 1 0.0000 3 C3 0.3281 -7.9478 -5.6298 C.3 1 0.0000 4 C4 0.0408 -7.4243 -7.0329 C.3 1 0.0000 5 C5 0.1177 -5.9012 -7.0969 C.3 1 0.0000 6 N1 1.3917 -5.3814 -6.5371 N.4 1 0.0000 7 C6 1.6554 -5.8680 -5.1596 C.3 1 0.0000 8 C7 1.3297 -3.9248 -6.5134 C.3 1 0.0000 9 C8 1.5343 -3.3817 -7.9289 C.ar 1 0.0000 10 C9 0.4427 -3.2265 -8.8270 C.ar 1 0.0000 11 C10 0.6319 -2.7413 -10.1265 C.ar 1 0.0000 12 C11 1.9126 -2.3942 -10.5678 C.ar 1 0.0000 13 C12 3.0013 -2.5332 -9.7004 C.ar 1 0.0000 14 C13 2.8218 -3.0132 -8.4023 C.ar 1 0.0000 15 O1 3.7684 -3.1293 -7.6406 0.3 1 0.0000 16 Br1 -0.8272 -2.5531 -11.2794 Br 1 0.0000 17 N2 3.3570 -9.0580 -5.6000 N.am 1 0.0000 18 C14 4.7317 -9.3223 -6.0087 C.3 1 0.0000 19 C15 5.2864 -10.4414 -5.1943 C.ar 1 0.0000 20 C16 5.4975 -10.2620 -3.8258 C.ar 1 0.0000 21 C17 6.0308 -11.3085 -3.0638 C.ar 1 0.0000 22 C18 6.3461 -12.5289 -3.6683 C.ar 1 0.0000 23 C19 6.1231 -12.6960 -5.0397 C.ar 1 0.0000 24 C20 5.5915 -11.6586 -5.8071 C.ar 1 0.0000 25 C21 2.6232 -10.0526 -4.8279 C.3 1 0.0000 26 O2 3.1714 -7.3070 -6.9115 O.2 1 0.0000 27 H1 1.7817 -7.7130 -4.0588 H 1 0.0000 28 H2 -0.4790 -7.6417 -4.9642 H 1 0.0000 29 H3 0.3818 -9.0352 -5.6604 H 1 0.0000 30 H4 -0.9601 -7.7392 -7.3293 H 1 0.0000 31 H5 0.7739 -7.8435 -7.7225 H 1 0.0000 32 H6 -0.7129 -5.4839 -6.5262 H 1 0.0000 33 H7 0.0375 -5.5894 -8.1384 H 1 0.0000 34 H8 2.1581 -5.6794 -7.1405 H 1 0.0000 35 H9 0.8806 -5.4837 -4.4949 H 1 0.0000 36 H10 2.6287 -5.5010 -4.8346 H 1 0.0000 37 H11 2.1123 -3.5381 -5.8603 H 1 0.0000 38 H12 0.3561 -3.6081 -6.1398 H 1 0.0000 39 H13 -0.5501 -3.4898 -8.4933 H 1 0.0000 40 H14 2.0698 -2.0211 -11.5683 H 1 0.0000 41 H15 3.9902 -2.2647 -10.0392 H 1 0.0000 42 H16 3.3858 -3.4757 -6.8186 H 1 0.0000 43 H17 4.7512 -9.5956 -7.0627 H 1 0.0000 44 H18 5.3352 -8.4273 -5.8535 H 1 0.0000 45 H19 5.2552 -9.3241 -3.3491 H 1 0.0000 46 H20 6.2003 -11.1762 -2.0070 H 1 0.0000 47 H21 6.7593 -13.3420 -3.0914 H 1 0.0000 48 H22 6.3651 -13.6384 -5.5087 H 1 0.0000 49 H23 5.4105 -11.7849 -6.8646 H 1 0.0000 50 H24 3.2598 -10.9204 -4.6543 H 1 0.0000 51 H25 1.7346 -10.3586 -5.3805 H 1 0.0000 52 H26 2.3249 -9.6235 -3.8714 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 2 7 1 8 6 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 14 15 1 17 11 16 1 18 1 17 1 19 17 18 1 20 18 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 17 25 1 28 1 26 2 29 2 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 10 39 1 42 12 40 1 43 13 41 1 44 15 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 @MOLECULE Specs-AP-501/43091463_1_1 47 49 0 0 0 SMALL NO_CHARGES VDW energy = 52.083905 @ATOM 1 C1 4.7759 -8.8110 -5.2113 C.ar 1 0.0000 2 C2 5.5270 -8.1180 -6.1090 C.ar 1 0.0000 3 C3 6.7960 -8.0430 -5.4790 C.ar 1 0.0000 4 N1 6.7870 -8.6650 -4.2910 N.ar 1 0.0000 5 N2 5.5250 -9.1070 -4.1700 N.ar 1 0.0000 6 C4 5.1170 -9.8263 -2.9814 C.3 1 0.0000 7 C5 7.9780 -7.3560 -6.0760 C.3 1 0.0000 8 C6 7.8813 -5.8527 -5.8119 C.3 1 0.0000 9 C7 8.9678 -5.4379 -4.8168 C.3 1 0.0000 10 Cl1 5.3008 -7.4042 -7.6463 Cl 1 0.0000 11 C8 3.3290 -9.1760 -5.3860 C.2 1 0.0000 12 N3 2.6944 -8.8225 -6.4705 N.am 1 0.0000 13 C9 1.7122 -7.9817 -6.4001 C.ar 1 0.0000 14 C10 1.9665 -6.6475 -6.0758 C.ar 1 0.0000 15 C11 0.9034 -5.7423 -5.9886 C.ar 1 0.0000 16 C12 -0.4062 -6.1683 -6.2276 C.ar 1 0.0000 17 C13 -0.6450 -7.5070 -6.5568 C.ar 1 0.0000 18 C14 0.4088 -8.4173 -6.6487 C.ar 1 0.0000 19 C15 -1.4560 -5.2928 -6.1425 C.2 1 0.0000 20 C16 -2.4313 -5.1764 -7.2787 C.ar 1 0.0000 21 C17 -3.7989 -4.8654 -7.0504 C.ar 1 0.0000 22 C18 -4.7094 -4.7685 -8.1091 C.ar 1 0.0000 23 C19 -4.2846 -4.9732 -9.4236 C.ar 1 0.0000 24 C20 -2.9426 -5.2749 -9.6740 C.ar 1 0.0000 25 C21 -2.0254 -5.3709 -8.6263 C.ar 1 0.0000 26 Cl2 -5.3862 -4.8614 -10.7277 Cl 1 0.0000 27 O1 -1.6005 -4.6018 -5.1348 O.2 1 0.0000 28 O2 2.7436 -9.8068 -4.5080 O.2 1 0.0000 29 H1 4.0657 -10.1015 -3.0662 H 1 0.0000 30 H2 5.2570 -9.1914 -2.1065 H 1 0.0000 31 H3 5.7211 -10.7275 -2.8768 H 1 0.0000 32 H4 7.9990 -7.5358 -7.1507 H 1 0.0000 33 H5 8.8904 -7.7464 -5.6254 H 1 0.0000 34 H6 6.9008 -5.6193 -5.3978 H 1 0.0000 35 H7 8.0195 -5.3097 -6.7467 H 1 0.0000 36 H8 8.8982 -4.3667 -4.6289 H 1 0.0000 37 H9 9.9481 -5.6720 -5.2316 H 1 0.0000 38 H10 8.8287 -5.9809 -3.8816 H 1 0.0000 39 H11 2.9714 -9.2084 -7.3729 H 1 0.0000 40 H12 2.9753 -6.3080 -5.8927 H 1 0.0000 41 H13 1.0917 -4.7097 -5.7354 H 1 0.0000 42 H14 -1.6552 -7.8384 -6.7426 H 1 0.0000 43 H15 0.2311 -9.4515 -6.9088 H 1 0.0000 44 H16 -4.1358 -4.7015 -6.0377 H 1 0.0000 45 H17 -5.7463 -4.5348 -7.9114 H 1 0.0000 46 H18 -2.6116 -5.4336 -10.6903 H 1 0.0000 47 H19 -0.9935 -5.5978 -8.8462 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 3 7 1 8 7 8 1 9 8 9 1 10 2 10 1 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 16 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 23 26 1 29 19 27 2 30 11 28 2 31 6 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 9 38 1 41 12 39 1 42 14 40 1 43 15 41 1 44 17 42 1 45 18 43 1 46 21 44 1 47 22 45 1 48 24 46 1 49 25 47 1 @MOLECULE Specs-AP-501/43091463_1_2 47 49 0 0 0 SMALL NO_CHARGES VDW energy = 52.267096 @ATOM 1 C1 4.7759 -8.8110 -5.2113 C.ar 1 0.0000 2 C2 5.5270 -8.1180 -6.1090 C.ar 1 0.0000 3 C3 6.7960 -8.0430 -5.4790 C.ar 1 0.0000 4 N1 6.7870 -8.6650 -4.2910 N.ar 1 0.0000 5 N2 5.5250 -9.1070 -4.1700 N.ar 1 0.0000 6 C4 5.1170 -9.8263 -2.9814 C.3 1 0.0000 7 C5 7.9780 -7.3560 -6.0760 C.3 1 0.0000 8 C6 7.8441 -5.8455 -5.8772 C.3 1 0.0000 9 C7 9.2261 -5.1937 -5.9687 C.3 1 0.0000 10 Cl1 5.3008 -7.4042 -7.6463 Cl 1 0.0000 11 C8 3.3290 -9.1760 -5.3860 C.2 1 0.0000 12 N3 2.6944 -8.8225 -6.4705 N.am 1 0.0000 13 C9 1.6522 -8.0583 -6.3900 C.ar 1 0.0000 14 C10 1.7026 -6.9006 -5.6108 C.ar 1 0.0000 15 C11 0.5724 -6.0817 -5.5150 C.ar 1 0.0000 16 C12 -0.6004 -6.4169 -6.1974 C.ar 1 0.0000 17 C13 -0.6343 -7.5772 -6.9786 C.ar 1 0.0000 18 C14 0.4885 -8.3995 -7.0825 C.ar 1 0.0000 19 C15 -1.7146 -5.6253 -6.1096 C.2 1 0.0000 20 C16 -3.0286 -6.2209 -5.6918 C.ar 1 0.0000 21 C17 -4.2580 -5.7459 -6.2228 C.ar 1 0.0000 22 C18 -5.4827 -6.2940 -5.8242 C.ar 1 0.0000 23 C19 -5.5186 -7.3322 -4.8908 C.ar 1 0.0000 24 C20 -4.3216 -7.8202 -4.3581 C.ar 1 0.0000 25 C21 -3.0946 -7.2833 -4.7508 C.ar 1 0.0000 26 Cl2 -7.0077 -8.0100 -4.3912 Cl 1 0.0000 27 O1 -1.6391 -4.4257 -6.3724 O.2 1 0.0000 28 O2 2.7436 -9.8068 -4.5080 O.2 1 0.0000 29 H1 4.0657 -10.1015 -3.0662 H 1 0.0000 30 H2 5.2570 -9.1914 -2.1065 H 1 0.0000 31 H3 5.7211 -10.7275 -2.8768 H 1 0.0000 32 H4 8.0290 -7.5794 -7.1415 H 1 0.0000 33 H5 8.8868 -7.7078 -5.5881 H 1 0.0000 34 H6 7.4120 -5.6453 -4.8972 H 1 0.0000 35 H7 7.1968 -5.4329 -6.6509 H 1 0.0000 36 H8 9.1300 -4.1175 -5.8267 H 1 0.0000 37 H9 9.6577 -5.3948 -6.9491 H 1 0.0000 38 H10 9.8730 -5.6064 -5.1941 H 1 0.0000 39 H11 3.0187 -9.1482 -7.3809 H 1 0.0000 40 H12 2.6053 -6.6313 -5.0825 H 1 0.0000 41 H13 0.6027 -5.1865 -4.9121 H 1 0.0000 42 H14 -1.5385 -7.8380 -7.5071 H 1 0.0000 43 H15 0.4701 -9.2938 -7.6896 H 1 0.0000 44 H16 -4.2400 -4.9462 -6.9482 H 1 0.0000 45 H17 -6.4061 -5.9140 -6.2385 H 1 0.0000 46 H18 -4.3469 -8.6235 -3.6358 H 1 0.0000 47 H19 -2.1841 -7.6823 -4.3306 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 3 7 1 8 7 8 1 9 8 9 1 10 2 10 1 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 16 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 23 26 1 29 19 27 2 30 11 28 2 31 6 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 9 38 1 41 12 39 1 42 14 40 1 43 15 41 1 44 17 42 1 45 18 43 1 46 21 44 1 47 22 45 1 48 24 46 1 49 25 47 1 @MOLECULE Specs-AP-501/43091463_1_3 47 49 0 0 0 SMALL NO_CHARGES VDW energy = 53.229789 @ATOM 1 C1 4.7759 -8.8110 -5.2113 C.ar 1 0.0000 2 C2 5.5270 -8.1180 -6.1090 C.ar 1 0.0000 3 C3 6.7960 -8.0430 -5.4790 C.ar 1 0.0000 4 N1 6.7870 -8.6650 -4.2910 N.ar 1 0.0000 5 N2 5.5250 -9.1070 -4.1700 N.ar 1 0.0000 6 C4 5.1170 -9.8263 -2.9814 C.3 1 0.0000 7 C5 7.9780 -7.3560 -6.0760 C.3 1 0.0000 8 C6 7.8202 -5.8427 -5.9214 C.3 1 0.0000 9 C7 9.1311 -5.1506 -6.3030 C.3 1 0.0000 10 Cl1 5.3008 -7.4042 -7.6463 Cl 1 0.0000 11 C8 3.3290 -9.1760 -5.3860 C.2 1 0.0000 12 N3 2.6944 -8.8225 -6.4705 N.am 1 0.0000 13 C9 1.4591 -8.4402 -6.4015 C.ar 1 0.0000 14 C10 0.5289 -8.9406 -7.3147 C.ar 1 0.0000 15 C11 -0.8030 -8.5182 -7.2468 C.ar 1 0.0000 16 C12 -1.2030 -7.6032 -6.2690 C.ar 1 0.0000 17 C13 -0.2608 -7.1146 -5.3573 C.ar 1 0.0000 18 C14 1.0698 -7.5315 -5.4152 C.ar 1 0.0000 19 C15 -2.5033 -7.1794 -6.1936 C.2 1 0.0000 20 C16 -3.5806 -8.1331 -5.7630 C.ar 1 0.0000 21 C17 -4.6293 -8.5111 -6.6443 C.ar 1 0.0000 22 C18 -5.6392 -9.3910 -6.2382 C.ar 1 0.0000 23 C19 -5.6318 -9.9230 -4.9470 C.ar 1 0.0000 24 C20 -4.6073 -9.5704 -4.0634 C.ar 1 0.0000 25 C21 -3.5935 -8.6963 -4.4587 C.ar 1 0.0000 26 Cl2 -6.8610 -10.9970 -4.4350 Cl 1 0.0000 27 O1 -2.7888 -6.0170 -6.4781 O.2 1 0.0000 28 O2 2.7436 -9.8068 -4.5080 O.2 1 0.0000 29 H1 4.0657 -10.1015 -3.0662 H 1 0.0000 30 H2 5.2570 -9.1914 -2.1065 H 1 0.0000 31 H3 5.7211 -10.7275 -2.8768 H 1 0.0000 32 H4 8.0494 -7.6079 -7.1339 H 1 0.0000 33 H5 8.8835 -7.6813 -5.5641 H 1 0.0000 34 H6 7.5728 -5.6074 -4.8866 H 1 0.0000 35 H7 7.0215 -5.4918 -6.5747 H 1 0.0000 36 H8 9.0180 -4.0724 -6.1923 H 1 0.0000 37 H9 9.3779 -5.3868 -7.3380 H 1 0.0000 38 H10 9.9295 -5.5016 -5.6487 H 1 0.0000 39 H11 3.1707 -8.8476 -7.3719 H 1 0.0000 40 H12 0.8276 -9.6506 -8.0719 H 1 0.0000 41 H13 -1.5275 -8.8983 -7.9514 H 1 0.0000 42 H14 -0.5671 -6.4084 -4.6008 H 1 0.0000 43 H15 1.8008 -7.1622 -4.7095 H 1 0.0000 44 H16 -4.6411 -8.1080 -7.6460 H 1 0.0000 45 H17 -6.4295 -9.6614 -6.9246 H 1 0.0000 46 H18 -4.5996 -9.9808 -3.0638 H 1 0.0000 47 H19 -2.8098 -8.4453 -3.7605 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 3 7 1 8 7 8 1 9 8 9 1 10 2 10 1 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 16 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 23 26 1 29 19 27 2 30 11 28 2 31 6 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 9 38 1 41 12 39 1 42 14 40 1 43 15 41 1 44 17 42 1 45 18 43 1 46 21 44 1 47 22 45 1 48 24 46 1 49 25 47 1 @MOLECULE Specs-AP-501/43091463_1_4 47 49 0 0 0 SMALL NO_CHARGES VDW energy = 53.283757 @ATOM 1 C1 4.7759 -8.8110 -5.2113 C.ar 1 0.0000 2 C2 5.5270 -8.1180 -6.1090 C.ar 1 0.0000 3 C3 6.7960 -8.0430 -5.4790 C.ar 1 0.0000 4 N1 6.7870 -8.6650 -4.2910 N.ar 1 0.0000 5 N2 5.5250 -9.1070 -4.1700 N.ar 1 0.0000 6 C4 5.1170 -9.8263 -2.9814 C.3 1 0.0000 7 C5 7.9780 -7.3560 -6.0760 C.3 1 0.0000 8 C6 9.1700 -7.4730 -5.1250 C.3 1 0.0000 9 C7 10.3830 -6.7680 -5.7370 C.3 1 0.0000 10 Cl1 5.3008 -7.4042 -7.6463 Cl 1 0.0000 11 C8 3.3290 -9.1760 -5.3860 C.2 1 0.0000 12 N3 2.6944 -8.8225 -6.4705 N.am 1 0.0000 13 C9 1.7248 -7.9669 -6.4027 C.ar 1 0.0000 14 C10 0.7094 -7.9958 -7.3607 C.ar 1 0.0000 15 C11 -0.3316 -7.0637 -7.2935 C.ar 1 0.0000 16 C12 -0.3588 -6.1103 -6.2718 C.ar 1 0.0000 17 C13 0.6627 -6.0970 -5.3158 C.ar 1 0.0000 18 C14 1.7044 -7.0240 -5.3727 C.ar 1 0.0000 19 C15 -1.3707 -5.1904 -6.1964 C.2 1 0.0000 20 C16 -2.7904 -5.6477 -6.0207 C.ar 1 0.0000 21 C17 -3.1746 -6.4609 -4.9206 C.ar 1 0.0000 22 C18 -4.4957 -6.8962 -4.7640 C.ar 1 0.0000 23 C19 -5.4717 -6.5311 -5.6937 C.ar 1 0.0000 24 C20 -5.1191 -5.7269 -6.7817 C.ar 1 0.0000 25 C21 -3.8056 -5.2847 -6.9460 C.ar 1 0.0000 26 Cl2 -7.0898 -7.0579 -5.5178 Cl 1 0.0000 27 O1 -1.1166 -3.9889 -6.2721 O.2 1 0.0000 28 O2 2.7436 -9.8068 -4.5080 O.2 1 0.0000 29 H1 4.0657 -10.1015 -3.0662 H 1 0.0000 30 H2 5.2570 -9.1914 -2.1065 H 1 0.0000 31 H3 5.7211 -10.7275 -2.8768 H 1 0.0000 32 H4 7.7440 -6.3040 -6.2380 H 1 0.0000 33 H5 8.2260 -7.8230 -7.0290 H 1 0.0000 34 H6 9.4040 -8.5250 -4.9640 H 1 0.0000 35 H7 8.9220 -7.0060 -4.1720 H 1 0.0000 36 H8 11.2320 -6.8520 -5.0590 H 1 0.0000 37 H9 10.1480 -5.7160 -5.8980 H 1 0.0000 38 H10 10.6310 -7.2360 -6.6900 H 1 0.0000 39 H11 2.9615 -9.2200 -7.3708 H 1 0.0000 40 H12 0.7197 -8.7308 -8.1521 H 1 0.0000 41 H13 -1.1187 -7.0778 -8.0324 H 1 0.0000 42 H14 0.6439 -5.3623 -4.5254 H 1 0.0000 43 H15 2.4929 -7.0226 -4.6332 H 1 0.0000 44 H16 -2.4276 -6.7449 -4.1943 H 1 0.0000 45 H17 -4.7644 -7.5177 -3.9212 H 1 0.0000 46 H18 -5.8727 -5.4432 -7.5024 H 1 0.0000 47 H19 -3.5601 -4.6587 -7.7902 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 3 7 1 8 7 8 1 9 8 9 1 10 2 10 1 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 16 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 23 26 1 29 19 27 2 30 11 28 2 31 6 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 9 38 1 41 12 39 1 42 14 40 1 43 15 41 1 44 17 42 1 45 18 43 1 46 21 44 1 47 22 45 1 48 24 46 1 49 25 47 1 @MOLECULE Specs-AP-501/43091463_1_5 47 49 0 0 0 SMALL NO_CHARGES VDW energy = 54.744934 @ATOM 1 C1 4.7759 -8.8110 -5.2113 C.ar 1 0.0000 2 C2 5.5270 -8.1180 -6.1090 C.ar 1 0.0000 3 C3 6.7960 -8.0430 -5.4790 C.ar 1 0.0000 4 N1 6.7870 -8.6650 -4.2910 N.ar 1 0.0000 5 N2 5.5250 -9.1070 -4.1700 N.ar 1 0.0000 6 C4 5.1170 -9.8263 -2.9814 C.3 1 0.0000 7 C5 7.9780 -7.3560 -6.0760 C.3 1 0.0000 8 C6 8.3836 -8.0684 -7.3671 C.3 1 0.0000 9 C7 9.9097 -8.1603 -7.4422 C.3 1 0.0000 10 Cl1 5.3008 -7.4042 -7.6463 Cl 1 0.0000 11 C8 3.3290 -9.1760 -5.3860 C.2 1 0.0000 12 N3 2.6944 -8.8225 -6.4705 N.am 1 0.0000 13 C9 1.9803 -9.6901 -7.1139 C.ar 1 0.0000 14 C10 0.6677 -9.3757 -7.4719 C.ar 1 0.0000 15 C11 -0.1069 -10.3180 -8.1568 C.ar 1 0.0000 16 C12 0.4292 -11.5664 -8.4848 C.ar 1 0.0000 17 C13 1.7477 -11.8652 -8.1243 C.ar 1 0.0000 18 C14 2.5295 -10.9312 -7.4429 C.ar 1 0.0000 19 C15 -0.3196 -12.4987 -9.1525 C.2 1 0.0000 20 C16 -0.3678 -13.9166 -8.6597 C.ar 1 0.0000 21 C17 -0.0734 -15.0089 -9.5197 C.ar 1 0.0000 22 C18 -0.1299 -16.3306 -9.0624 C.ar 1 0.0000 23 C19 -0.4757 -16.6025 -7.7369 C.ar 1 0.0000 24 C20 -0.7643 -15.5441 -6.8701 C.ar 1 0.0000 25 C21 -0.7080 -14.2223 -7.3146 C.ar 1 0.0000 26 Cl2 -0.5523 -18.2126 -7.1642 Cl 1 0.0000 27 O1 -0.9534 -12.1746 -10.1560 O.2 1 0.0000 28 O2 2.7436 -9.8068 -4.5080 O.2 1 0.0000 29 H1 4.0657 -10.1015 -3.0662 H 1 0.0000 30 H2 5.2570 -9.1914 -2.1065 H 1 0.0000 31 H3 5.7211 -10.7275 -2.8768 H 1 0.0000 32 H4 8.8083 -7.3813 -5.3705 H 1 0.0000 33 H5 7.7220 -6.3200 -6.2974 H 1 0.0000 34 H6 8.0107 -7.5075 -8.2237 H 1 0.0000 35 H7 7.9591 -9.0721 -7.3773 H 1 0.0000 36 H8 10.1980 -8.6678 -8.3624 H 1 0.0000 37 H9 10.2818 -8.7211 -6.5849 H 1 0.0000 38 H10 10.3338 -7.1559 -7.4325 H 1 0.0000 39 H11 2.7611 -7.8637 -6.8114 H 1 0.0000 40 H12 0.2456 -8.4124 -7.2259 H 1 0.0000 41 H13 -1.1236 -10.0833 -8.4343 H 1 0.0000 42 H14 2.1644 -12.8282 -8.3769 H 1 0.0000 43 H15 3.5508 -11.1541 -7.1674 H 1 0.0000 44 H16 0.1989 -14.8082 -10.5452 H 1 0.0000 45 H17 0.0942 -17.1462 -9.7357 H 1 0.0000 46 H18 -1.0322 -15.7521 -5.8441 H 1 0.0000 47 H19 -0.9281 -13.4225 -6.6241 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 3 7 1 8 7 8 1 9 8 9 1 10 2 10 1 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 16 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 23 26 1 29 19 27 2 30 11 28 2 31 6 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 9 38 1 41 12 39 1 42 14 40 1 43 15 41 1 44 17 42 1 45 18 43 1 46 21 44 1 47 22 45 1 48 24 46 1 49 25 47 1 @MOLECULE Specs-AP-501/43091463_1_6 47 49 0 0 0 SMALL NO_CHARGES VDW energy = 55.136595 @ATOM 1 C1 4.7759 -8.8110 -5.2113 C.ar 1 0.0000 2 C2 5.5270 -8.1180 -6.1090 C.ar 1 0.0000 3 C3 6.7960 -8.0430 -5.4790 C.ar 1 0.0000 4 N1 6.7870 -8.6650 -4.2910 N.ar 1 0.0000 5 N2 5.5250 -9.1070 -4.1700 N.ar 1 0.0000 6 C4 5.1170 -9.8263 -2.9814 C.3 1 0.0000 7 C5 7.9780 -7.3560 -6.0760 C.3 1 0.0000 8 C6 9.1700 -7.4730 -5.1250 C.3 1 0.0000 9 C7 10.3830 -6.7680 -5.7370 C.3 1 0.0000 10 Cl1 5.3008 -7.4042 -7.6463 Cl 1 0.0000 11 C8 3.3290 -9.1760 -5.3860 C.2 1 0.0000 12 N3 2.6944 -8.8225 -6.4705 N.am 1 0.0000 13 C9 2.7303 -9.5830 -7.5179 C.ar 1 0.0000 14 C10 2.9866 -10.9479 -7.3724 C.ar 1 0.0000 15 C11 3.0367 -11.7668 -8.5055 C.ar 1 0.0000 16 C12 2.8282 -11.2243 -9.7766 C.ar 1 0.0000 17 C13 2.5671 -9.8558 -9.9063 C.ar 1 0.0000 18 C14 2.5127 -9.0309 -8.7820 C.ar 1 0.0000 19 C15 2.8776 -12.0146 -10.8942 C.2 1 0.0000 20 C16 3.6451 -11.5602 -12.1025 C.ar 1 0.0000 21 C17 4.9189 -10.9423 -11.9802 C.ar 1 0.0000 22 C18 5.6282 -10.5088 -13.1064 C.ar 1 0.0000 23 C19 5.0932 -10.6819 -14.3847 C.ar 1 0.0000 24 C20 3.8439 -11.2923 -14.5309 C.ar 1 0.0000 25 C21 3.1293 -11.7312 -13.4152 C.ar 1 0.0000 26 Cl2 5.9466 -10.1544 -15.7703 Cl 1 0.0000 27 O1 2.2934 -13.0973 -10.9081 O.2 1 0.0000 28 O2 2.7436 -9.8068 -4.5080 O.2 1 0.0000 29 H1 4.0657 -10.1015 -3.0662 H 1 0.0000 30 H2 5.2570 -9.1914 -2.1065 H 1 0.0000 31 H3 5.7211 -10.7275 -2.8768 H 1 0.0000 32 H4 7.7440 -6.3040 -6.2380 H 1 0.0000 33 H5 8.2260 -7.8230 -7.0290 H 1 0.0000 34 H6 9.4040 -8.5250 -4.9640 H 1 0.0000 35 H7 8.9220 -7.0060 -4.1720 H 1 0.0000 36 H8 11.2320 -6.8520 -5.0590 H 1 0.0000 37 H9 10.1480 -5.7160 -5.8980 H 1 0.0000 38 H10 10.6310 -7.2360 -6.6900 H 1 0.0000 39 H11 2.1709 -7.9476 -6.4934 H 1 0.0000 40 H12 3.1456 -11.3771 -6.3941 H 1 0.0000 41 H13 3.2374 -12.8225 -8.4013 H 1 0.0000 42 H14 2.4051 -9.4345 -10.8867 H 1 0.0000 43 H15 2.3051 -7.9741 -8.8756 H 1 0.0000 44 H16 5.3424 -10.8078 -10.9961 H 1 0.0000 45 H17 6.5940 -10.0375 -12.9891 H 1 0.0000 46 H18 3.4280 -11.4273 -15.5191 H 1 0.0000 47 H19 2.1702 -12.2060 -13.5549 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 3 7 1 8 7 8 1 9 8 9 1 10 2 10 1 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 16 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 23 26 1 29 19 27 2 30 11 28 2 31 6 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 9 38 1 41 12 39 1 42 14 40 1 43 15 41 1 44 17 42 1 45 18 43 1 46 21 44 1 47 22 45 1 48 24 46 1 49 25 47 1 @MOLECULE Specs-AP-501/43091463_1_7 47 49 0 0 0 SMALL NO_CHARGES VDW energy = 55.347075 @ATOM 1 C1 4.7759 -8.8110 -5.2113 C.ar 1 0.0000 2 C2 5.5270 -8.1180 -6.1090 C.ar 1 0.0000 3 C3 6.7960 -8.0430 -5.4790 C.ar 1 0.0000 4 N1 6.7870 -8.6650 -4.2910 N.ar 1 0.0000 5 N2 5.5250 -9.1070 -4.1700 N.ar 1 0.0000 6 C4 5.1170 -9.8263 -2.9814 C.3 1 0.0000 7 C5 7.9780 -7.3560 -6.0760 C.3 1 0.0000 8 C6 7.6823 -5.8621 -6.2167 C.3 1 0.0000 9 C7 7.9417 -5.4236 -7.6601 C.3 1 0.0000 10 Cl1 5.3008 -7.4042 -7.6463 Cl 1 0.0000 11 C8 3.3290 -9.1760 -5.3860 C.2 1 0.0000 12 N3 2.6944 -8.8225 -6.4705 N.am 1 0.0000 13 C9 1.6081 -8.1229 -6.3852 C.ar 1 0.0000 14 C10 1.6668 -6.8103 -5.9126 C.ar 1 0.0000 15 C11 0.4912 -6.0590 -5.8098 C.ar 1 0.0000 16 C12 -0.7358 -6.6162 -6.1809 C.ar 1 0.0000 17 C13 -0.7782 -7.9309 -6.6578 C.ar 1 0.0000 18 C14 0.3892 -8.6879 -6.7663 C.ar 1 0.0000 19 C15 -1.8943 -5.8924 -6.0823 C.2 1 0.0000 20 C16 -2.0559 -4.6224 -6.8676 C.ar 1 0.0000 21 C17 -2.4256 -3.4044 -6.2359 C.ar 1 0.0000 22 C18 -2.5872 -2.2238 -6.9705 C.ar 1 0.0000 23 C19 -2.3811 -2.2206 -8.3517 C.ar 1 0.0000 24 C20 -2.0115 -3.4057 -8.9950 C.ar 1 0.0000 25 C21 -1.8444 -4.5878 -8.2721 C.ar 1 0.0000 26 Cl2 -2.5780 -0.7866 -9.2634 Cl 1 0.0000 27 O1 -2.8031 -6.2830 -5.3507 O.2 1 0.0000 28 O2 2.7436 -9.8068 -4.5080 O.2 1 0.0000 29 H1 4.0657 -10.1015 -3.0662 H 1 0.0000 30 H2 5.2570 -9.1914 -2.1065 H 1 0.0000 31 H3 5.7211 -10.7275 -2.8768 H 1 0.0000 32 H4 8.1872 -7.7793 -7.0582 H 1 0.0000 33 H5 8.8439 -7.4959 -5.4292 H 1 0.0000 34 H6 8.3290 -5.2992 -5.5441 H 1 0.0000 35 H7 6.6398 -5.6722 -5.9619 H 1 0.0000 36 H8 7.7311 -4.3591 -7.7595 H 1 0.0000 37 H9 7.2948 -5.9873 -8.3321 H 1 0.0000 38 H10 8.9848 -5.6132 -7.9142 H 1 0.0000 39 H11 3.0534 -9.0974 -7.3846 H 1 0.0000 40 H12 2.6106 -6.3697 -5.6266 H 1 0.0000 41 H13 0.5281 -5.0444 -5.4424 H 1 0.0000 42 H14 -1.7243 -8.3634 -6.9456 H 1 0.0000 43 H15 0.3633 -9.7019 -7.1400 H 1 0.0000 44 H16 -2.5831 -3.3962 -5.1677 H 1 0.0000 45 H17 -2.8729 -1.3096 -6.4693 H 1 0.0000 46 H18 -1.8515 -3.4055 -10.0637 H 1 0.0000 47 H19 -1.5516 -5.4878 -8.7907 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 3 7 1 8 7 8 1 9 8 9 1 10 2 10 1 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 16 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 23 26 1 29 19 27 2 30 11 28 2 31 6 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 9 38 1 41 12 39 1 42 14 40 1 43 15 41 1 44 17 42 1 45 18 43 1 46 21 44 1 47 22 45 1 48 24 46 1 49 25 47 1 @MOLECULE Specs-AP-501/43091463_1_8 47 49 0 0 0 SMALL NO_CHARGES VDW energy = 55.386587 @ATOM 1 C1 4.7759 -8.8110 -5.2113 C.ar 1 0.0000 2 C2 5.5270 -8.1180 -6.1090 C.ar 1 0.0000 3 C3 6.7960 -8.0430 -5.4790 C.ar 1 0.0000 4 N1 6.7870 -8.6650 -4.2910 N.ar 1 0.0000 5 N2 5.5250 -9.1070 -4.1700 N.ar 1 0.0000 6 C4 5.1170 -9.8263 -2.9814 C.3 1 0.0000 7 C5 7.9780 -7.3560 -6.0760 C.3 1 0.0000 8 C6 8.4603 -8.1398 -7.2975 C.3 1 0.0000 9 C7 9.9906 -8.1600 -7.3200 C.3 1 0.0000 10 Cl1 5.3008 -7.4042 -7.6463 Cl 1 0.0000 11 C8 3.3290 -9.1760 -5.3860 C.2 1 0.0000 12 N3 2.6944 -8.8225 -6.4705 N.am 1 0.0000 13 C9 1.6875 -8.0117 -6.3955 C.ar 1 0.0000 14 C10 1.8196 -6.8084 -5.6996 C.ar 1 0.0000 15 C11 0.7278 -5.9384 -5.6091 C.ar 1 0.0000 16 C12 -0.4882 -6.2685 -6.2142 C.ar 1 0.0000 17 C13 -0.6039 -7.4753 -6.9127 C.ar 1 0.0000 18 C14 0.4800 -8.3489 -7.0107 C.ar 1 0.0000 19 C15 -1.5654 -5.4269 -6.1306 C.2 1 0.0000 20 C16 -1.3872 -3.9532 -6.3590 C.ar 1 0.0000 21 C17 -0.4227 -3.4586 -7.2779 C.ar 1 0.0000 22 C18 -0.2495 -2.0846 -7.4816 C.ar 1 0.0000 23 C19 -1.0334 -1.1651 -6.7813 C.ar 1 0.0000 24 C20 -1.9929 -1.6277 -5.8757 C.ar 1 0.0000 25 C21 -2.1763 -2.9955 -5.6672 C.ar 1 0.0000 26 Cl2 -0.8312 0.5172 -7.0169 Cl 1 0.0000 27 O1 -2.6797 -5.8782 -5.8688 O.2 1 0.0000 28 O2 2.7436 -9.8068 -4.5080 O.2 1 0.0000 29 H1 4.0657 -10.1015 -3.0662 H 1 0.0000 30 H2 5.2570 -9.1914 -2.1065 H 1 0.0000 31 H3 5.7211 -10.7275 -2.8768 H 1 0.0000 32 H4 8.7788 -7.3029 -5.3387 H 1 0.0000 33 H5 7.6968 -6.3475 -6.3789 H 1 0.0000 34 H6 8.0897 -7.6627 -8.2044 H 1 0.0000 35 H7 8.0850 -9.1617 -7.2452 H 1 0.0000 36 H8 10.3336 -8.7184 -8.1907 H 1 0.0000 37 H9 10.3604 -8.6370 -6.4125 H 1 0.0000 38 H10 10.3655 -7.1375 -7.3730 H 1 0.0000 39 H11 2.9908 -9.1848 -7.3765 H 1 0.0000 40 H12 2.7561 -6.5429 -5.2315 H 1 0.0000 41 H13 0.8212 -5.0075 -5.0702 H 1 0.0000 42 H14 -1.5415 -7.7323 -7.3814 H 1 0.0000 43 H15 0.3984 -9.2797 -7.5544 H 1 0.0000 44 H16 0.1852 -4.1622 -7.8270 H 1 0.0000 45 H17 0.4933 -1.7310 -8.1828 H 1 0.0000 46 H18 -2.6006 -0.9180 -5.3327 H 1 0.0000 47 H19 -2.9286 -3.3275 -4.9682 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 3 7 1 8 7 8 1 9 8 9 1 10 2 10 1 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 16 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 23 26 1 29 19 27 2 30 11 28 2 31 6 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 9 38 1 41 12 39 1 42 14 40 1 43 15 41 1 44 17 42 1 45 18 43 1 46 21 44 1 47 22 45 1 48 24 46 1 49 25 47 1 @MOLECULE Specs-AP-501/43091463_1_9 47 49 0 0 0 SMALL NO_CHARGES VDW energy = 55.832395 @ATOM 1 C1 4.7759 -8.8110 -5.2113 C.ar 1 0.0000 2 C2 5.5270 -8.1180 -6.1090 C.ar 1 0.0000 3 C3 6.7960 -8.0430 -5.4790 C.ar 1 0.0000 4 N1 6.7870 -8.6650 -4.2910 N.ar 1 0.0000 5 N2 5.5250 -9.1070 -4.1700 N.ar 1 0.0000 6 C4 5.1170 -9.8263 -2.9814 C.3 1 0.0000 7 C5 7.9780 -7.3560 -6.0760 C.3 1 0.0000 8 C6 8.7130 -8.3218 -7.0065 C.3 1 0.0000 9 C7 9.9674 -7.6421 -7.5609 C.3 1 0.0000 10 Cl1 5.3008 -7.4042 -7.6463 Cl 1 0.0000 11 C8 3.3290 -9.1760 -5.3860 C.2 1 0.0000 12 N3 2.6944 -8.8225 -6.4705 N.am 1 0.0000 13 C9 1.4213 -8.5897 -6.4281 C.ar 1 0.0000 14 C10 0.9072 -7.7352 -5.4508 C.ar 1 0.0000 15 C11 -0.4698 -7.4935 -5.3984 C.ar 1 0.0000 16 C12 -1.3272 -8.1002 -6.3205 C.ar 1 0.0000 17 C13 -0.7969 -8.9498 -7.2975 C.ar 1 0.0000 18 C14 0.5755 -9.1956 -7.3596 C.ar 1 0.0000 19 C15 -2.6774 -7.8742 -6.2782 C.2 1 0.0000 20 C16 -3.2021 -6.4685 -6.2114 C.ar 1 0.0000 21 C17 -4.0537 -6.0465 -5.1550 C.ar 1 0.0000 22 C18 -4.5516 -4.7395 -5.0999 C.ar 1 0.0000 23 C19 -4.2127 -3.8151 -6.0904 C.ar 1 0.0000 24 C20 -3.3718 -4.2051 -7.1370 C.ar 1 0.0000 25 C21 -2.8671 -5.5049 -7.2002 C.ar 1 0.0000 26 Cl2 -4.8158 -2.2150 -6.0385 Cl 1 0.0000 27 O1 -3.4606 -8.8228 -6.2956 O.2 1 0.0000 28 O2 2.7436 -9.8068 -4.5080 O.2 1 0.0000 29 H1 4.0657 -10.1015 -3.0662 H 1 0.0000 30 H2 5.2570 -9.1914 -2.1065 H 1 0.0000 31 H3 5.7211 -10.7275 -2.8768 H 1 0.0000 32 H4 8.6509 -7.0334 -5.2818 H 1 0.0000 33 H5 7.6444 -6.4874 -6.6435 H 1 0.0000 34 H6 8.0572 -8.6019 -7.8304 H 1 0.0000 35 H7 9.0000 -9.2145 -6.4509 H 1 0.0000 36 H8 10.4905 -8.3307 -8.2240 H 1 0.0000 37 H9 10.6227 -7.3620 -6.7362 H 1 0.0000 38 H10 9.6797 -6.7496 -8.1171 H 1 0.0000 39 H11 3.2006 -8.7300 -7.3510 H 1 0.0000 40 H12 1.5620 -7.2590 -4.7359 H 1 0.0000 41 H13 -0.8752 -6.8364 -4.6437 H 1 0.0000 42 H14 -1.4567 -9.4191 -8.0112 H 1 0.0000 43 H15 0.9916 -9.8461 -8.1162 H 1 0.0000 44 H16 -4.3179 -6.7532 -4.3825 H 1 0.0000 45 H17 -5.2013 -4.4417 -4.2889 H 1 0.0000 46 H18 -3.1083 -3.4916 -7.9045 H 1 0.0000 47 H19 -2.2140 -5.7794 -8.0143 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 3 7 1 8 7 8 1 9 8 9 1 10 2 10 1 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 16 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 23 26 1 29 19 27 2 30 11 28 2 31 6 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 9 38 1 41 12 39 1 42 14 40 1 43 15 41 1 44 17 42 1 45 18 43 1 46 21 44 1 47 22 45 1 48 24 46 1 49 25 47 1 @MOLECULE Specs-AP-501/43091463_1_10 47 49 0 0 0 SMALL NO_CHARGES VDW energy = 56.077786 @ATOM 1 C1 4.7759 -8.8110 -5.2113 C.ar 1 0.0000 2 C2 5.5270 -8.1180 -6.1090 C.ar 1 0.0000 3 C3 6.7960 -8.0430 -5.4790 C.ar 1 0.0000 4 N1 6.7870 -8.6650 -4.2910 N.ar 1 0.0000 5 N2 5.5250 -9.1070 -4.1700 N.ar 1 0.0000 6 C4 5.1170 -9.8263 -2.9814 C.3 1 0.0000 7 C5 7.9780 -7.3560 -6.0760 C.3 1 0.0000 8 C6 8.5590 -6.3681 -5.0633 C.3 1 0.0000 9 C7 7.6670 -5.1262 -4.9915 C.3 1 0.0000 10 Cl1 5.3008 -7.4042 -7.6463 Cl 1 0.0000 11 C8 3.3290 -9.1760 -5.3860 C.2 1 0.0000 12 N3 2.6944 -8.8225 -6.4705 N.am 1 0.0000 13 C9 1.7638 -7.9240 -6.4115 C.ar 1 0.0000 14 C10 2.0331 -6.6881 -5.8201 C.ar 1 0.0000 15 C11 1.0238 -5.7222 -5.7464 C.ar 1 0.0000 16 C12 -0.2466 -5.9895 -6.2643 C.ar 1 0.0000 17 C13 -0.4999 -7.2305 -6.8589 C.ar 1 0.0000 18 C14 0.5008 -8.1999 -6.9395 C.ar 1 0.0000 19 C15 -1.2442 -5.0536 -6.1959 C.2 1 0.0000 20 C16 -2.2306 -4.9232 -7.3208 C.ar 1 0.0000 21 C17 -3.6193 -4.7553 -7.0709 C.ar 1 0.0000 22 C18 -4.5392 -4.6454 -8.1202 C.ar 1 0.0000 23 C19 -4.1035 -4.6944 -9.4461 C.ar 1 0.0000 24 C20 -2.7412 -4.8534 -9.7173 C.ar 1 0.0000 25 C21 -1.8148 -4.9609 -8.6788 C.ar 1 0.0000 26 Cl2 -5.2160 -4.5648 -10.7391 Cl 1 0.0000 27 O1 -1.3326 -4.3198 -5.2122 O.2 1 0.0000 28 O2 2.7436 -9.8068 -4.5080 O.2 1 0.0000 29 H1 4.0657 -10.1015 -3.0662 H 1 0.0000 30 H2 5.2570 -9.1914 -2.1065 H 1 0.0000 31 H3 5.7211 -10.7275 -2.8768 H 1 0.0000 32 H4 7.6718 -6.8189 -6.9734 H 1 0.0000 33 H5 8.7343 -8.0961 -6.3370 H 1 0.0000 34 H6 9.5622 -6.0776 -5.3741 H 1 0.0000 35 H7 8.6048 -6.8388 -4.0814 H 1 0.0000 36 H8 8.0817 -4.4227 -4.2700 H 1 0.0000 37 H9 6.6638 -5.4177 -4.6810 H 1 0.0000 38 H10 7.6221 -4.6555 -5.9739 H 1 0.0000 39 H11 2.9307 -9.2538 -7.3639 H 1 0.0000 40 H12 3.0125 -6.4707 -5.4200 H 1 0.0000 41 H13 1.2234 -4.7653 -5.2878 H 1 0.0000 42 H14 -1.4798 -7.4393 -7.2603 H 1 0.0000 43 H15 0.3126 -9.1580 -7.4034 H 1 0.0000 44 H16 -3.9651 -4.7122 -6.0488 H 1 0.0000 45 H17 -5.5918 -4.5223 -7.9063 H 1 0.0000 46 H18 -2.4017 -4.8916 -10.7424 H 1 0.0000 47 H19 -0.7678 -5.0756 -8.9141 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 3 7 1 8 7 8 1 9 8 9 1 10 2 10 1 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 16 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 23 26 1 29 19 27 2 30 11 28 2 31 6 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 9 38 1 41 12 39 1 42 14 40 1 43 15 41 1 44 17 42 1 45 18 43 1 46 21 44 1 47 22 45 1 48 24 46 1 49 25 47 1 @MOLECULE Ambinter-7215700241_1_1 49 51 0 0 0 SMALL NO_CHARGES VDW energy = 257.384897 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.5689 1.5308 -2.9170 C.3 1 0.0000 8 C4 4.3731 1.3169 -2.0342 C.2 1 0.0000 9 C5 3.3751 2.4230 -1.8407 C.ar 1 0.0000 10 C6 2.5757 2.5025 -0.6670 C.ar 1 0.0000 11 C7 1.6379 3.5259 -0.4939 C.ar 1 0.0000 12 C8 1.4705 4.5018 -1.4796 C.ar 1 0.0000 13 C9 2.2505 4.4488 -2.6404 C.ar 1 0.0000 14 C10 3.1902 3.4343 -2.8227 C.ar 1 0.0000 15 Cl1 0.3264 5.7578 -1.2837 Cl 1 0.0000 16 Cl2 2.7731 1.3176 0.5500 Cl 1 0.0000 17 O1 4.2111 0.2369 -1.4688 O.2 1 0.0000 18 C11 11.0950 1.6150 -3.2750 C.ar 1 0.0000 19 C12 12.0523 2.1942 -4.1513 C.ar 1 0.0000 20 C13 13.4114 1.8731 -4.0596 C.ar 1 0.0000 21 C14 13.8569 0.9700 -3.0917 C.ar 1 0.0000 22 C15 12.9348 0.3902 -2.2134 C.ar 1 0.0000 23 C16 11.5780 0.7058 -2.2959 C.ar 1 0.0000 24 O2 13.3215 -0.3996 -1.3676 0.3 1 0.0000 25 C17 12.1510 -0.7866 -0.6638 C.3 1 0.0000 26 O3 15.0393 0.6815 -3.0037 0.3 1 0.0000 27 C18 15.6780 1.4338 -4.0248 C.3 1 0.0000 28 O4 14.2128 2.3820 -4.8259 0.3 1 0.0000 29 C19 13.4365 3.2298 -5.6596 C.3 1 0.0000 30 C20 9.0900 2.3039 -0.8905 C.3 1 0.0000 31 H1 6.1095 0.5900 -3.0297 H 1 0.0000 32 H2 5.2412 1.8801 -3.8959 H 1 0.0000 33 H3 1.0400 3.5649 0.4053 H 1 0.0000 34 H4 2.1216 5.2022 -3.4031 H 1 0.0000 35 H5 3.7838 3.4179 -3.7252 H 1 0.0000 36 H6 11.7181 2.8964 -4.9003 H 1 0.0000 37 H7 10.8871 0.2489 -1.6028 H 1 0.0000 38 H8 12.4151 -1.4991 0.1181 H 1 0.0000 39 H9 11.4472 -1.2499 -1.3554 H 1 0.0000 40 H10 11.6904 0.0929 -0.2125 H 1 0.0000 41 H11 16.7482 1.2293 -4.0106 H 1 0.0000 42 H12 15.5087 2.4967 -3.8519 H 1 0.0000 43 H13 15.2663 1.1530 -4.9940 H 1 0.0000 44 H14 14.0876 3.7265 -6.3798 H 1 0.0000 45 H15 12.9332 3.9786 -5.0484 H 1 0.0000 46 H16 12.6934 2.6361 -6.1911 H 1 0.0000 47 H17 8.1694 2.5678 -0.3698 H 1 0.0000 48 H18 9.8487 3.0614 -0.6936 H 1 0.0000 49 H19 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 10 16 1 18 8 17 2 19 2 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 22 24 1 27 24 25 1 28 21 26 1 29 26 27 1 30 20 28 1 31 28 29 1 32 1 30 1 33 7 31 1 34 7 32 1 35 11 33 1 36 13 34 1 37 14 35 1 38 19 36 1 39 23 37 1 40 25 38 1 41 25 39 1 42 25 40 1 43 27 41 1 44 27 42 1 45 27 43 1 46 29 44 1 47 29 45 1 48 29 46 1 49 30 47 1 50 30 48 1 51 30 49 1 @MOLECULE Ambinter-7215700241_1_2 49 51 0 0 0 SMALL NO_CHARGES VDW energy = 257.581227 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.9880 3.9467 -3.3513 C.3 1 0.0000 8 C4 6.9222 5.1171 -3.4640 C.2 1 0.0000 9 C5 7.1540 6.0097 -2.2781 C.ar 1 0.0000 10 C6 8.3327 6.7975 -2.1631 C.ar 1 0.0000 11 C7 8.5529 7.6185 -1.0522 C.ar 1 0.0000 12 C8 7.6069 7.6839 -0.0262 C.ar 1 0.0000 13 C9 6.4359 6.9233 -0.1199 C.ar 1 0.0000 14 C10 6.2046 6.1028 -1.2240 C.ar 1 0.0000 15 Cl1 7.8629 8.6811 1.3394 Cl 1 0.0000 16 Cl2 9.4970 6.7312 -3.4136 Cl 1 0.0000 17 O1 7.4966 5.3456 -4.5271 O.2 1 0.0000 18 C11 11.0950 1.6150 -3.2750 C.ar 1 0.0000 19 C12 12.0962 2.6073 -3.4560 C.ar 1 0.0000 20 C13 13.4571 2.2928 -3.3692 C.ar 1 0.0000 21 C14 13.8603 0.9836 -3.0963 C.ar 1 0.0000 22 C15 12.8937 -0.0105 -2.9086 C.ar 1 0.0000 23 C16 11.5344 0.2940 -2.9913 C.ar 1 0.0000 24 O2 13.2436 -1.1550 -2.6709 0.3 1 0.0000 25 C17 12.0354 -1.8889 -2.5403 C.3 1 0.0000 26 O3 15.0442 0.6977 -3.0199 0.3 1 0.0000 27 C18 15.7327 1.9168 -3.2577 C.3 1 0.0000 28 O4 14.2971 3.1625 -3.5316 0.3 1 0.0000 29 C19 13.5555 4.3467 -3.7850 C.3 1 0.0000 30 C20 9.0900 2.3039 -0.8905 C.3 1 0.0000 31 H1 5.0122 4.2931 -3.0082 H 1 0.0000 32 H2 5.8816 3.4706 -4.3258 H 1 0.0000 33 H3 9.4569 8.2067 -0.9854 H 1 0.0000 34 H4 5.7043 6.9726 0.6727 H 1 0.0000 35 H5 5.2906 5.5292 -1.2756 H 1 0.0000 36 H6 11.7942 3.6230 -3.6635 H 1 0.0000 37 H7 10.8079 -0.4901 -2.8370 H 1 0.0000 38 H8 12.2650 -2.9326 -2.3243 H 1 0.0000 39 H9 11.4692 -1.8257 -3.4697 H 1 0.0000 40 H10 11.4428 -1.4717 -1.7254 H 1 0.0000 41 H11 16.8070 1.7428 -3.2051 H 1 0.0000 42 H12 15.4454 2.6487 -2.5027 H 1 0.0000 43 H13 15.4727 2.2935 -4.2468 H 1 0.0000 44 H14 14.2425 5.1790 -3.9423 H 1 0.0000 45 H15 12.9128 4.5626 -2.9317 H 1 0.0000 46 H16 12.9426 4.2087 -4.6752 H 1 0.0000 47 H17 8.1694 2.5678 -0.3698 H 1 0.0000 48 H18 9.8487 3.0614 -0.6936 H 1 0.0000 49 H19 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 10 16 1 18 8 17 2 19 2 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 22 24 1 27 24 25 1 28 21 26 1 29 26 27 1 30 20 28 1 31 28 29 1 32 1 30 1 33 7 31 1 34 7 32 1 35 11 33 1 36 13 34 1 37 14 35 1 38 19 36 1 39 23 37 1 40 25 38 1 41 25 39 1 42 25 40 1 43 27 41 1 44 27 42 1 45 27 43 1 46 29 44 1 47 29 45 1 48 29 46 1 49 30 47 1 50 30 48 1 51 30 49 1 @MOLECULE Ambinter-7215700241_1_3 49 51 0 0 0 SMALL NO_CHARGES VDW energy = 259.150768 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.9880 3.9467 -3.3513 C.3 1 0.0000 8 C4 4.8450 4.6908 -2.7229 C.2 1 0.0000 9 C5 5.0906 5.5858 -1.5415 C.ar 1 0.0000 10 C6 4.0425 5.9333 -0.6449 C.ar 1 0.0000 11 C7 4.2700 6.7770 0.4474 C.ar 1 0.0000 12 C8 5.5456 7.2959 0.6828 C.ar 1 0.0000 13 C9 6.5947 6.9628 -0.1815 C.ar 1 0.0000 14 C10 6.3801 6.1207 -1.2725 C.ar 1 0.0000 15 Cl1 5.8390 8.3305 2.0126 Cl 1 0.0000 16 Cl2 2.4771 5.3017 -0.9179 Cl 1 0.0000 17 O1 3.7078 4.5668 -3.1743 O.2 1 0.0000 18 C11 11.0950 1.6150 -3.2750 C.ar 1 0.0000 19 C12 11.5605 0.6002 -2.3956 C.ar 1 0.0000 20 C13 12.9229 0.2985 -2.2883 C.ar 1 0.0000 21 C14 13.8599 0.9948 -3.0552 C.ar 1 0.0000 22 C15 13.4264 1.9948 -3.9327 C.ar 1 0.0000 23 C16 12.0699 2.3013 -4.0479 C.ar 1 0.0000 24 O2 14.2431 2.6049 -4.6030 0.3 1 0.0000 25 C17 13.4781 3.5265 -5.3651 C.3 1 0.0000 26 O3 15.0504 0.7411 -2.9686 0.3 1 0.0000 27 C18 15.1350 -0.3012 -2.0078 C.3 1 0.0000 28 O4 13.2971 -0.5753 -1.5235 0.3 1 0.0000 29 C19 12.1105 -1.0652 -0.9166 C.3 1 0.0000 30 C20 9.0900 2.3039 -0.8905 C.3 1 0.0000 31 H1 5.6338 3.4196 -4.2382 H 1 0.0000 32 H2 6.7688 4.6517 -3.6362 H 1 0.0000 33 H3 3.4579 7.0290 1.1142 H 1 0.0000 34 H4 7.5809 7.3637 -0.0009 H 1 0.0000 35 H5 7.2071 5.8742 -1.9224 H 1 0.0000 36 H6 10.8434 0.0538 -1.8015 H 1 0.0000 37 H7 11.7602 3.0737 -4.7363 H 1 0.0000 38 H8 14.1425 4.1157 -5.9976 H 1 0.0000 39 H9 12.9326 4.1894 -4.6933 H 1 0.0000 40 H10 12.7703 2.9816 -5.9908 H 1 0.0000 41 H11 16.1779 -0.5870 -1.8736 H 1 0.0000 42 H12 14.5639 -1.1621 -2.3555 H 1 0.0000 43 H13 14.7275 0.0462 -1.0586 H 1 0.0000 44 H14 12.3634 -1.8581 -0.2118 H 1 0.0000 45 H15 11.4459 -1.4604 -1.6847 H 1 0.0000 46 H16 11.6112 -0.2543 -0.3870 H 1 0.0000 47 H17 8.1694 2.5678 -0.3698 H 1 0.0000 48 H18 9.8487 3.0614 -0.6936 H 1 0.0000 49 H19 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 10 16 1 18 8 17 2 19 2 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 22 24 1 27 24 25 1 28 21 26 1 29 26 27 1 30 20 28 1 31 28 29 1 32 1 30 1 33 7 31 1 34 7 32 1 35 11 33 1 36 13 34 1 37 14 35 1 38 19 36 1 39 23 37 1 40 25 38 1 41 25 39 1 42 25 40 1 43 27 41 1 44 27 42 1 45 27 43 1 46 29 44 1 47 29 45 1 48 29 46 1 49 30 47 1 50 30 48 1 51 30 49 1 @MOLECULE Ambinter-7215700241_1_4 49 51 0 0 0 SMALL NO_CHARGES VDW energy = 262.514788 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.4631 1.9353 -3.2425 C.3 1 0.0000 8 C4 4.1258 1.8866 -2.5611 C.2 1 0.0000 9 C5 3.6133 3.0922 -1.8257 C.ar 1 0.0000 10 C6 3.2642 4.2868 -2.5142 C.ar 1 0.0000 11 C7 2.7992 5.4128 -1.8267 C.ar 1 0.0000 12 C8 2.6637 5.3829 -0.4365 C.ar 1 0.0000 13 C9 2.9943 4.2165 0.2626 C.ar 1 0.0000 14 C10 3.4568 3.0870 -0.4127 C.ar 1 0.0000 15 Cl1 2.0989 6.7522 0.4184 Cl 1 0.0000 16 Cl2 3.4204 4.3363 -4.2163 Cl 1 0.0000 17 O1 3.4505 0.8597 -2.6041 O.2 1 0.0000 18 C11 11.0950 1.6150 -3.2750 C.ar 1 0.0000 19 C12 11.8103 1.0646 -4.3728 C.ar 1 0.0000 20 C13 13.1682 0.7424 -4.2691 C.ar 1 0.0000 21 C14 13.8536 0.9620 -3.0720 C.ar 1 0.0000 22 C15 13.1731 1.5081 -1.9781 C.ar 1 0.0000 23 C16 11.8197 1.8343 -2.0727 C.ar 1 0.0000 24 O2 13.7696 1.7000 -0.9312 0.3 1 0.0000 25 C17 12.8004 2.2502 -0.0517 C.3 1 0.0000 26 O3 15.0372 0.6834 -2.9698 0.3 1 0.0000 27 C18 15.4029 0.1619 -4.2390 C.3 1 0.0000 28 O4 13.7588 0.2681 -5.2255 0.3 1 0.0000 29 C19 12.7830 0.1811 -6.2534 C.3 1 0.0000 30 C20 9.0900 2.3039 -0.8905 C.3 1 0.0000 31 H1 5.8025 0.9192 -3.4484 H 1 0.0000 32 H2 5.3747 2.4848 -4.1794 H 1 0.0000 33 H3 2.5419 6.3103 -2.3707 H 1 0.0000 34 H4 2.8905 4.1924 1.3371 H 1 0.0000 35 H5 3.7008 2.1969 0.1488 H 1 0.0000 36 H6 11.2900 0.8949 -5.3036 H 1 0.0000 37 H7 11.3184 2.2597 -1.2158 H 1 0.0000 38 H8 13.2601 2.4525 0.9160 H 1 0.0000 39 H9 11.9813 1.5423 0.0755 H 1 0.0000 40 H10 12.4146 3.1799 -0.4715 H 1 0.0000 41 H11 16.4574 -0.1125 -4.2283 H 1 0.0000 42 H12 15.2319 0.9184 -5.0049 H 1 0.0000 43 H13 14.7995 -0.7191 -4.4569 H 1 0.0000 44 H14 13.2378 -0.2379 -7.1517 H 1 0.0000 45 H15 12.3963 1.1762 -6.4726 H 1 0.0000 46 H16 11.9663 -0.4617 -5.9263 H 1 0.0000 47 H17 8.1694 2.5678 -0.3698 H 1 0.0000 48 H18 9.8487 3.0614 -0.6936 H 1 0.0000 49 H19 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 10 16 1 18 8 17 2 19 2 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 22 24 1 27 24 25 1 28 21 26 1 29 26 27 1 30 20 28 1 31 28 29 1 32 1 30 1 33 7 31 1 34 7 32 1 35 11 33 1 36 13 34 1 37 14 35 1 38 19 36 1 39 23 37 1 40 25 38 1 41 25 39 1 42 25 40 1 43 27 41 1 44 27 42 1 45 27 43 1 46 29 44 1 47 29 45 1 48 29 46 1 49 30 47 1 50 30 48 1 51 30 49 1 @MOLECULE Ambinter-7215700241_1_5 49 51 0 0 0 SMALL NO_CHARGES VDW energy = 263.364198 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.7196 1.2795 -2.5929 C.3 1 0.0000 8 C4 4.6363 1.0644 -1.5754 C.2 1 0.0000 9 C5 3.4025 0.2907 -1.9443 C.ar 1 0.0000 10 C6 2.1563 0.5337 -1.3031 C.ar 1 0.0000 11 C7 1.0114 -0.1963 -1.6388 C.ar 1 0.0000 12 C8 1.0704 -1.1854 -2.6237 C.ar 1 0.0000 13 C9 2.2837 -1.4381 -3.2738 C.ar 1 0.0000 14 C10 3.4313 -0.7149 -2.9489 C.ar 1 0.0000 15 Cl1 -0.3203 -2.0880 -3.0436 Cl 1 0.0000 16 Cl2 2.0681 1.7446 -0.0989 Cl 1 0.0000 17 O1 4.7583 1.5224 -0.4406 O.2 1 0.0000 18 C11 11.0950 1.6150 -3.2750 C.ar 1 0.0000 19 C12 11.9386 2.2728 -2.3394 C.ar 1 0.0000 20 C13 13.3020 1.9699 -2.2497 C.ar 1 0.0000 21 C14 13.8637 1.0018 -3.0855 C.ar 1 0.0000 22 C15 13.0531 0.3360 -4.0114 C.ar 1 0.0000 23 C16 11.6922 0.6299 -4.1066 C.ar 1 0.0000 24 O2 13.5417 -0.5093 -4.7430 0.3 1 0.0000 25 C17 12.4625 -0.9736 -5.5400 C.3 1 0.0000 26 O3 15.0515 0.7309 -3.0172 0.3 1 0.0000 27 C18 15.5627 1.5743 -1.9954 C.3 1 0.0000 28 O4 14.0054 2.5511 -1.4400 0.3 1 0.0000 29 C19 13.1311 3.4478 -0.7707 C.3 1 0.0000 30 C20 9.0900 2.3039 -0.8905 C.3 1 0.0000 31 H1 6.3883 0.4177 -2.5985 H 1 0.0000 32 H2 5.2735 1.3987 -3.5801 H 1 0.0000 33 H3 0.0758 0.0043 -1.1367 H 1 0.0000 34 H4 2.3306 -2.2027 -4.0349 H 1 0.0000 35 H5 4.3548 -0.9251 -3.4684 H 1 0.0000 36 H6 11.5128 3.0198 -1.6863 H 1 0.0000 37 H7 11.0868 0.0982 -4.8258 H 1 0.0000 38 H8 12.8210 -1.7402 -6.2275 H 1 0.0000 39 H9 12.0457 -0.1418 -6.1081 H 1 0.0000 40 H10 11.6904 -1.3962 -4.8962 H 1 0.0000 41 H11 16.6295 1.3896 -1.8724 H 1 0.0000 42 H12 15.0467 1.3629 -1.0588 H 1 0.0000 43 H13 15.4029 2.6164 -2.2714 H 1 0.0000 44 H14 13.6906 4.0105 -0.0225 H 1 0.0000 45 H15 12.3367 2.8840 -0.2820 H 1 0.0000 46 H16 12.6951 4.1377 -1.4927 H 1 0.0000 47 H17 8.1694 2.5678 -0.3698 H 1 0.0000 48 H18 9.8487 3.0614 -0.6936 H 1 0.0000 49 H19 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 10 16 1 18 8 17 2 19 2 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 22 24 1 27 24 25 1 28 21 26 1 29 26 27 1 30 20 28 1 31 28 29 1 32 1 30 1 33 7 31 1 34 7 32 1 35 11 33 1 36 13 34 1 37 14 35 1 38 19 36 1 39 23 37 1 40 25 38 1 41 25 39 1 42 25 40 1 43 27 41 1 44 27 42 1 45 27 43 1 46 29 44 1 47 29 45 1 48 29 46 1 49 30 47 1 50 30 48 1 51 30 49 1 @MOLECULE Ambinter-7215700241_1_6 49 51 0 0 0 SMALL NO_CHARGES VDW energy = 265.377199 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 6.3231 4.3098 -3.0258 C.3 1 0.0000 8 C4 5.2483 5.0643 -2.2973 C.2 1 0.0000 9 C5 3.9611 4.3781 -1.9377 C.ar 1 0.0000 10 C6 3.2600 4.6979 -0.7422 C.ar 1 0.0000 11 C7 2.0683 4.0490 -0.4026 C.ar 1 0.0000 12 C8 1.5367 3.0674 -1.2427 C.ar 1 0.0000 13 C9 2.2046 2.7403 -2.4282 C.ar 1 0.0000 14 C10 3.3925 3.3822 -2.7781 C.ar 1 0.0000 15 Cl1 0.0818 2.2637 -0.8400 Cl 1 0.0000 16 Cl2 3.8964 5.9007 0.2932 Cl 1 0.0000 17 O1 5.4212 6.2440 -1.9959 O.2 1 0.0000 18 C11 11.0950 1.6150 -3.2750 C.ar 1 0.0000 19 C12 11.8103 1.0646 -4.3728 C.ar 1 0.0000 20 C13 13.1682 0.7424 -4.2691 C.ar 1 0.0000 21 C14 13.8536 0.9620 -3.0720 C.ar 1 0.0000 22 C15 13.1731 1.5081 -1.9781 C.ar 1 0.0000 23 C16 11.8197 1.8343 -2.0727 C.ar 1 0.0000 24 O2 13.7696 1.7000 -0.9312 0.3 1 0.0000 25 C17 12.8004 2.2502 -0.0517 C.3 1 0.0000 26 O3 15.0372 0.6834 -2.9698 0.3 1 0.0000 27 C18 15.4029 0.1619 -4.2390 C.3 1 0.0000 28 O4 13.7588 0.2681 -5.2255 0.3 1 0.0000 29 C19 12.7830 0.1811 -6.2534 C.3 1 0.0000 30 C20 9.0900 2.3039 -0.8905 C.3 1 0.0000 31 H1 5.9932 4.1017 -4.0446 H 1 0.0000 32 H2 7.2330 4.9090 -3.0547 H 1 0.0000 33 H3 1.5539 4.3070 0.5120 H 1 0.0000 34 H4 1.7950 1.9814 -3.0780 H 1 0.0000 35 H5 3.8868 3.1157 -3.7009 H 1 0.0000 36 H6 11.2900 0.8949 -5.3036 H 1 0.0000 37 H7 11.3184 2.2597 -1.2158 H 1 0.0000 38 H8 13.2601 2.4525 0.9160 H 1 0.0000 39 H9 11.9813 1.5423 0.0755 H 1 0.0000 40 H10 12.4146 3.1799 -0.4715 H 1 0.0000 41 H11 16.4574 -0.1125 -4.2283 H 1 0.0000 42 H12 15.2319 0.9184 -5.0049 H 1 0.0000 43 H13 14.7995 -0.7191 -4.4569 H 1 0.0000 44 H14 13.2378 -0.2379 -7.1517 H 1 0.0000 45 H15 12.3963 1.1762 -6.4726 H 1 0.0000 46 H16 11.9663 -0.4617 -5.9263 H 1 0.0000 47 H17 8.1694 2.5678 -0.3698 H 1 0.0000 48 H18 9.8487 3.0614 -0.6936 H 1 0.0000 49 H19 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 10 16 1 18 8 17 2 19 2 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 22 24 1 27 24 25 1 28 21 26 1 29 26 27 1 30 20 28 1 31 28 29 1 32 1 30 1 33 7 31 1 34 7 32 1 35 11 33 1 36 13 34 1 37 14 35 1 38 19 36 1 39 23 37 1 40 25 38 1 41 25 39 1 42 25 40 1 43 27 41 1 44 27 42 1 45 27 43 1 46 29 44 1 47 29 45 1 48 29 46 1 49 30 47 1 50 30 48 1 51 30 49 1 @MOLECULE Ambinter-7215700241_1_7 49 51 0 0 0 SMALL NO_CHARGES VDW energy = 265.397922 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.4456 2.3267 -3.4356 C.3 1 0.0000 8 C4 4.0594 2.5268 -2.8937 C.2 1 0.0000 9 C5 2.9375 2.9003 -3.8205 C.ar 1 0.0000 10 C6 2.0480 3.9672 -3.5146 C.ar 1 0.0000 11 C7 0.9962 4.3055 -4.3724 C.ar 1 0.0000 12 C8 0.8004 3.5966 -5.5603 C.ar 1 0.0000 13 C9 1.6668 2.5471 -5.8866 C.ar 1 0.0000 14 C10 2.7204 2.2024 -5.0399 C.ar 1 0.0000 15 Cl1 -0.4824 3.9967 -6.6182 Cl 1 0.0000 16 Cl2 2.2784 4.8467 -2.0664 Cl 1 0.0000 17 O1 3.8427 2.3862 -1.6914 O.2 1 0.0000 18 C11 11.0950 1.6150 -3.2750 C.ar 1 0.0000 19 C12 11.6737 0.5709 -4.0462 C.ar 1 0.0000 20 C13 13.0322 0.2525 -3.9375 C.ar 1 0.0000 21 C14 13.8538 0.9659 -3.0616 C.ar 1 0.0000 22 C15 13.3091 2.0022 -2.2953 C.ar 1 0.0000 23 C16 11.9562 2.3282 -2.3984 C.ar 1 0.0000 24 O2 14.0246 2.6262 -1.5289 0.3 1 0.0000 25 C17 13.1684 3.5831 -0.9236 C.3 1 0.0000 26 O3 15.0392 0.6959 -2.9576 0.3 1 0.0000 27 C18 15.2510 -0.3818 -3.8578 C.3 1 0.0000 28 O4 13.5040 -0.6505 -4.6086 0.3 1 0.0000 29 C19 12.4147 -1.1498 -5.3703 C.3 1 0.0000 30 C20 9.0900 2.3039 -0.8905 C.3 1 0.0000 31 H1 5.5763 1.2819 -3.7206 H 1 0.0000 32 H2 5.5901 2.9616 -4.3095 H 1 0.0000 33 H3 0.3316 5.1187 -4.1183 H 1 0.0000 34 H4 1.5162 1.9982 -6.8041 H 1 0.0000 35 H5 3.3786 1.3916 -5.3162 H 1 0.0000 36 H6 11.0475 0.0164 -4.7289 H 1 0.0000 37 H7 11.5611 3.1359 -1.8000 H 1 0.0000 38 H8 13.7389 4.1874 -0.2179 H 1 0.0000 39 H9 12.3645 3.0696 -0.3960 H 1 0.0000 40 H10 12.7430 4.2286 -1.6928 H 1 0.0000 41 H11 16.2976 -0.6831 -3.8231 H 1 0.0000 42 H12 14.9974 -0.0645 -4.8693 H 1 0.0000 43 H13 14.6200 -1.2231 -3.5716 H 1 0.0000 44 H14 12.7589 -1.9686 -6.0033 H 1 0.0000 45 H15 12.0122 -0.3525 -5.9949 H 1 0.0000 46 H16 11.6370 -1.5123 -4.6988 H 1 0.0000 47 H17 8.1694 2.5678 -0.3698 H 1 0.0000 48 H18 9.8487 3.0614 -0.6936 H 1 0.0000 49 H19 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 10 16 1 18 8 17 2 19 2 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 22 24 1 27 24 25 1 28 21 26 1 29 26 27 1 30 20 28 1 31 28 29 1 32 1 30 1 33 7 31 1 34 7 32 1 35 11 33 1 36 13 34 1 37 14 35 1 38 19 36 1 39 23 37 1 40 25 38 1 41 25 39 1 42 25 40 1 43 27 41 1 44 27 42 1 45 27 43 1 46 29 44 1 47 29 45 1 48 29 46 1 49 30 47 1 50 30 48 1 51 30 49 1 @MOLECULE Ambinter-7215700241_1_8 49 51 0 0 0 SMALL NO_CHARGES VDW energy = 266.333196 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.7633 3.5691 -3.5121 C.3 1 0.0000 8 C4 6.3782 4.9124 -3.7816 C.2 1 0.0000 9 C5 6.1260 5.6046 -5.0909 C.ar 1 0.0000 10 C6 4.8322 6.0819 -5.4393 C.ar 1 0.0000 11 C7 4.5963 6.7149 -6.6642 C.ar 1 0.0000 12 C8 5.6394 6.8957 -7.5759 C.ar 1 0.0000 13 C9 6.9228 6.4408 -7.2528 C.ar 1 0.0000 14 C10 7.1702 5.8102 -6.0335 C.ar 1 0.0000 15 Cl1 5.3662 7.6656 -9.0784 Cl 1 0.0000 16 Cl2 3.5470 5.8718 -4.3312 Cl 1 0.0000 17 O1 7.0890 5.4454 -2.9313 O.2 1 0.0000 18 C11 11.0950 1.6150 -3.2750 C.ar 1 0.0000 19 C12 11.6867 0.6135 -4.0915 C.ar 1 0.0000 20 C13 13.0451 0.2946 -3.9832 C.ar 1 0.0000 21 C14 13.8537 0.9653 -3.0626 C.ar 1 0.0000 22 C15 13.2961 1.9593 -2.2510 C.ar 1 0.0000 23 C16 11.9432 2.2855 -2.3532 C.ar 1 0.0000 24 O2 14.0002 2.5459 -1.4455 0.3 1 0.0000 25 C17 13.1332 3.4679 -0.8024 C.3 1 0.0000 26 O3 15.0389 0.6943 -2.9585 0.3 1 0.0000 27 C18 15.2654 -0.3354 -3.9098 C.3 1 0.0000 28 O4 13.5283 -0.5714 -4.6938 0.3 1 0.0000 29 C19 12.4498 -1.0351 -5.4927 C.3 1 0.0000 30 C20 9.0900 2.3039 -0.8905 C.3 1 0.0000 31 H1 4.7179 3.6989 -3.2288 H 1 0.0000 32 H2 5.8219 2.9549 -4.4104 H 1 0.0000 33 H3 3.6045 7.0676 -6.9083 H 1 0.0000 34 H4 7.7296 6.5795 -7.9569 H 1 0.0000 35 H5 8.1706 5.4724 -5.8051 H 1 0.0000 36 H6 11.0707 0.0923 -4.8088 H 1 0.0000 37 H7 11.5380 3.0604 -1.7192 H 1 0.0000 38 H8 13.6932 4.0374 -0.0602 H 1 0.0000 39 H9 12.3254 2.9254 -0.3110 H 1 0.0000 40 H10 12.7142 4.1502 -1.5427 H 1 0.0000 41 H11 16.3127 -0.6345 -3.8782 H 1 0.0000 42 H12 15.0222 0.0322 -4.9068 H 1 0.0000 43 H13 14.6345 -1.1923 -3.6743 H 1 0.0000 44 H14 12.8045 -1.8193 -6.1623 H 1 0.0000 45 H15 12.0514 -0.2084 -6.0806 H 1 0.0000 46 H16 11.6659 -1.4339 -4.8496 H 1 0.0000 47 H17 8.1694 2.5678 -0.3698 H 1 0.0000 48 H18 9.8487 3.0614 -0.6936 H 1 0.0000 49 H19 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 10 16 1 18 8 17 2 19 2 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 22 24 1 27 24 25 1 28 21 26 1 29 26 27 1 30 20 28 1 31 28 29 1 32 1 30 1 33 7 31 1 34 7 32 1 35 11 33 1 36 13 34 1 37 14 35 1 38 19 36 1 39 23 37 1 40 25 38 1 41 25 39 1 42 25 40 1 43 27 41 1 44 27 42 1 45 27 43 1 46 29 44 1 47 29 45 1 48 29 46 1 49 30 47 1 50 30 48 1 51 30 49 1 @MOLECULE Ambinter-7215700241_1_9 49 51 0 0 0 SMALL NO_CHARGES VDW energy = 267.466186 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.9396 3.8767 -3.3908 C.3 1 0.0000 8 C4 6.7996 5.1019 -3.5106 C.2 1 0.0000 9 C5 6.5817 6.0645 -4.6432 C.ar 1 0.0000 10 C6 7.6093 6.9501 -5.0708 C.ar 1 0.0000 11 C7 7.4007 7.8547 -6.1172 C.ar 1 0.0000 12 C8 6.1672 7.9023 -6.7715 C.ar 1 0.0000 13 C9 5.1427 7.0360 -6.3734 C.ar 1 0.0000 14 C10 5.3401 6.1284 -5.3328 C.ar 1 0.0000 15 Cl1 5.8961 9.0043 -8.0510 Cl 1 0.0000 16 Cl2 9.1257 6.8996 -4.2822 Cl 1 0.0000 17 O1 7.6830 5.3168 -2.6824 O.2 1 0.0000 18 C11 11.0950 1.6150 -3.2750 C.ar 1 0.0000 19 C12 12.0770 2.6305 -3.1197 C.ar 1 0.0000 20 C13 13.4388 2.3194 -3.0333 C.ar 1 0.0000 21 C14 13.8616 0.9895 -3.0953 C.ar 1 0.0000 22 C15 12.9137 -0.0291 -3.2424 C.ar 1 0.0000 23 C16 11.5537 0.2713 -3.3274 C.ar 1 0.0000 24 O2 13.2808 -1.1914 -3.2976 0.3 1 0.0000 25 C17 12.0880 -1.9468 -3.4455 C.3 1 0.0000 26 O3 15.0465 0.7069 -3.0227 0.3 1 0.0000 27 C18 15.7135 1.9525 -2.8813 C.3 1 0.0000 28 O4 14.2623 3.2100 -2.9032 0.3 1 0.0000 29 C19 13.5042 4.4104 -2.8776 C.3 1 0.0000 30 C20 9.0900 2.3039 -0.8905 C.3 1 0.0000 31 H1 4.9365 4.1670 -3.0754 H 1 0.0000 32 H2 5.8849 3.3743 -4.3564 H 1 0.0000 33 H3 8.1955 8.5195 -6.4236 H 1 0.0000 34 H4 4.1888 7.0724 -6.8780 H 1 0.0000 35 H5 4.5354 5.4666 -5.0472 H 1 0.0000 36 H6 11.7596 3.6611 -3.0668 H 1 0.0000 37 H7 10.8414 -0.5334 -3.4353 H 1 0.0000 38 H8 12.3334 -3.0075 -3.5024 H 1 0.0000 39 H9 11.5756 -1.6425 -4.3584 H 1 0.0000 40 H10 11.4372 -1.7705 -2.5884 H 1 0.0000 41 H11 16.7873 1.7828 -2.8085 H 1 0.0000 42 H12 15.3622 2.4514 -1.9780 H 1 0.0000 43 H13 15.5015 2.5781 -3.7481 H 1 0.0000 44 H14 14.1757 5.2620 -2.7623 H 1 0.0000 45 H15 12.8068 4.3820 -2.0405 H 1 0.0000 46 H16 12.9485 4.5098 -3.8095 H 1 0.0000 47 H17 8.1694 2.5678 -0.3698 H 1 0.0000 48 H18 9.8487 3.0614 -0.6936 H 1 0.0000 49 H19 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 10 16 1 18 8 17 2 19 2 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 22 24 1 27 24 25 1 28 21 26 1 29 26 27 1 30 20 28 1 31 28 29 1 32 1 30 1 33 7 31 1 34 7 32 1 35 11 33 1 36 13 34 1 37 14 35 1 38 19 36 1 39 23 37 1 40 25 38 1 41 25 39 1 42 25 40 1 43 27 41 1 44 27 42 1 45 27 43 1 46 29 44 1 47 29 45 1 48 29 46 1 49 30 47 1 50 30 48 1 51 30 49 1 @MOLECULE Ambinter-7215700241_1_10 49 51 0 0 0 SMALL NO_CHARGES VDW energy = 269.181239 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.4752 1.8573 -3.1917 C.3 1 0.0000 8 C4 5.7624 0.3859 -3.1044 C.2 1 0.0000 9 C5 5.7104 -0.3118 -1.7750 C.ar 1 0.0000 10 C6 6.6406 -1.3336 -1.4377 C.ar 1 0.0000 11 C7 6.5830 -1.9911 -0.2044 C.ar 1 0.0000 12 C8 5.6027 -1.6495 0.7306 C.ar 1 0.0000 13 C9 4.6804 -0.6424 0.4246 C.ar 1 0.0000 14 C10 4.7297 0.0215 -0.8011 C.ar 1 0.0000 15 Cl1 5.5179 -2.4459 2.2418 Cl 1 0.0000 16 Cl2 7.8488 -1.7588 -2.5706 Cl 1 0.0000 17 O1 6.0412 -0.2478 -4.1208 O.2 1 0.0000 18 C11 11.0950 1.6150 -3.2750 C.ar 1 0.0000 19 C12 11.8594 1.2646 -4.4207 C.ar 1 0.0000 20 C13 13.2174 0.9417 -4.3191 C.ar 1 0.0000 21 C14 13.8539 0.9619 -3.0758 C.ar 1 0.0000 22 C15 13.1244 1.3090 -1.9334 C.ar 1 0.0000 23 C16 11.7705 1.6344 -2.0252 C.ar 1 0.0000 24 O2 13.6781 1.3265 -0.8463 0.3 1 0.0000 25 C17 12.6681 1.7113 0.0742 C.3 1 0.0000 26 O3 15.0370 0.6806 -2.9753 0.3 1 0.0000 27 C18 15.4582 0.3846 -4.2987 C.3 1 0.0000 28 O4 13.8508 0.6414 -5.3176 0.3 1 0.0000 29 C19 12.9157 0.7206 -6.3833 C.3 1 0.0000 30 C20 9.0900 2.3039 -0.8905 C.3 1 0.0000 31 H1 5.5660 2.1837 -4.2286 H 1 0.0000 32 H2 4.4632 2.0524 -2.8375 H 1 0.0000 33 H3 7.2991 -2.7658 0.0291 H 1 0.0000 34 H4 3.9221 -0.3779 1.1463 H 1 0.0000 35 H5 4.0098 0.7989 -1.0119 H 1 0.0000 36 H6 11.3772 1.2501 -5.3866 H 1 0.0000 37 H7 11.2309 1.9042 -1.1294 H 1 0.0000 38 H8 13.0879 1.7511 1.0796 H 1 0.0000 39 H9 11.8559 0.9848 0.0477 H 1 0.0000 40 H10 12.2839 2.6950 -0.1977 H 1 0.0000 41 H11 16.5156 0.1218 -4.2927 H 1 0.0000 42 H12 15.3042 1.2582 -4.9323 H 1 0.0000 43 H13 14.8771 -0.4523 -4.6858 H 1 0.0000 44 H14 13.4104 0.4636 -7.3207 H 1 0.0000 45 H15 12.5221 1.7349 -6.4467 H 1 0.0000 46 H16 12.0974 0.0245 -6.2019 H 1 0.0000 47 H17 8.1694 2.5678 -0.3698 H 1 0.0000 48 H18 9.8487 3.0614 -0.6936 H 1 0.0000 49 H19 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 10 16 1 18 8 17 2 19 2 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 22 24 1 27 24 25 1 28 21 26 1 29 26 27 1 30 20 28 1 31 28 29 1 32 1 30 1 33 7 31 1 34 7 32 1 35 11 33 1 36 13 34 1 37 14 35 1 38 19 36 1 39 23 37 1 40 25 38 1 41 25 39 1 42 25 40 1 43 27 41 1 44 27 42 1 45 27 43 1 46 29 44 1 47 29 45 1 48 29 46 1 49 30 47 1 50 30 48 1 51 30 49 1 @MOLECULE Chembridge-6078523_1_1 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 51.509612 @ATOM 1 S1 3.8779 -11.2974 -4.2472 S.o2 1 0.0000 2 C1 2.8990 -9.7980 -4.4310 C.3 1 0.0000 3 C2 3.4901 -8.9372 -5.5500 C.3 1 0.0000 4 C3 3.0038 -9.4408 -6.8787 C.2 1 0.0000 5 C4 3.9859 -9.7264 -7.9778 C.ar 1 0.0000 6 C5 4.0655 -11.0098 -8.5857 C.ar 1 0.0000 7 C6 4.9889 -11.2785 -9.6017 C.ar 1 0.0000 8 C7 5.8578 -10.2785 -10.0450 C.ar 1 0.0000 9 C8 5.7960 -9.0055 -9.4670 C.ar 1 0.0000 10 C9 4.8768 -8.7265 -8.4535 C.ar 1 0.0000 11 Cl1 6.9943 -10.5930 -11.2830 Cl 1 0.0000 12 O1 1.8017 -9.6190 -7.0667 O.2 1 0.0000 13 C10 2.9172 -9.0319 -3.1518 C.ar 1 0.0000 14 C11 4.1187 -8.4941 -2.6857 C.ar 1 0.0000 15 C12 4.1379 -7.7858 -1.4795 C.ar 1 0.0000 16 C13 2.9608 -7.6134 -0.7460 C.ar 1 0.0000 17 C14 1.7635 -8.1521 -1.2292 C.ar 1 0.0000 18 C15 1.7339 -8.8592 -2.4318 C.ar 1 0.0000 19 C16 3.3120 -12.2110 -2.8030 C.ar 1 0.0000 20 C17 2.2130 -13.1084 -2.8793 C.ar 1 0.0000 21 C18 1.7659 -13.8097 -1.7534 C.ar 1 0.0000 22 C19 2.4036 -13.6412 -0.5204 C.ar 1 0.0000 23 C20 3.4923 -12.7678 -0.4219 C.ar 1 0.0000 24 C21 3.9463 -12.0653 -1.5406 C.ar 1 0.0000 25 C22 1.9364 -14.3802 0.6882 C.3 1 0.0000 26 O2 5.2454 -10.9522 -4.0825 O.2 1 0.0000 27 O3 3.7297 -12.1043 -5.4062 O.2 1 0.0000 28 H1 1.8720 -10.0631 -4.6820 H 1 0.0000 29 H2 4.5783 -8.9928 -5.5159 H 1 0.0000 30 H3 3.1757 -7.9020 -5.4165 H 1 0.0000 31 H4 3.3942 -11.7867 -8.2519 H 1 0.0000 32 H5 5.0346 -12.2614 -10.0462 H 1 0.0000 33 H6 6.4661 -8.2312 -9.8098 H 1 0.0000 34 H7 4.8440 -7.7343 -8.0275 H 1 0.0000 35 H8 5.0332 -8.6191 -3.2478 H 1 0.0000 36 H9 5.0637 -7.3695 -1.1108 H 1 0.0000 37 H10 2.9660 -7.0701 0.1866 H 1 0.0000 38 H11 0.8527 -8.0189 -0.6640 H 1 0.0000 39 H12 0.8105 -9.2719 -2.8121 H 1 0.0000 40 H13 1.7155 -13.2479 -3.8286 H 1 0.0000 41 H14 0.9259 -14.4837 -1.8333 H 1 0.0000 42 H15 3.9866 -12.6367 0.5290 H 1 0.0000 43 H16 4.7928 -11.4020 -1.4390 H 1 0.0000 44 H17 2.5606 -14.1122 1.5407 H 1 0.0000 45 H18 2.0091 -15.4526 0.5086 H 1 0.0000 46 H19 0.9006 -14.1157 0.8986 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 4 12 2 13 2 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 1 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 22 25 1 28 1 26 2 29 1 27 2 30 2 28 1 31 3 29 1 32 3 30 1 33 6 31 1 34 7 32 1 35 9 33 1 36 10 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 20 40 1 43 21 41 1 44 23 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Chembridge-6078523_1_2 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 52.204686 @ATOM 1 S1 3.8779 -11.2974 -4.2472 S.o2 1 0.0000 2 C1 2.8990 -9.7980 -4.4310 C.3 1 0.0000 3 C2 3.4132 -8.9972 -5.6296 C.3 1 0.0000 4 C3 2.8279 -9.5576 -6.8941 C.2 1 0.0000 5 C4 3.7164 -9.8419 -8.0704 C.ar 1 0.0000 6 C5 4.6441 -8.8759 -8.5493 C.ar 1 0.0000 7 C6 5.4634 -9.1372 -9.6528 C.ar 1 0.0000 8 C7 5.3865 -10.3673 -10.3103 C.ar 1 0.0000 9 C8 4.4857 -11.3370 -9.8555 C.ar 1 0.0000 10 C9 3.6648 -11.0868 -8.7540 C.ar 1 0.0000 11 Cl1 6.3785 -10.6997 -11.6626 Cl 1 0.0000 12 O1 1.6213 -9.7833 -6.9663 O.2 1 0.0000 13 C10 3.0157 -8.9728 -3.1945 C.ar 1 0.0000 14 C11 4.2421 -8.3917 -2.8650 C.ar 1 0.0000 15 C12 4.3546 -7.6276 -1.6986 C.ar 1 0.0000 16 C13 3.2453 -7.4428 -0.8689 C.ar 1 0.0000 17 C14 2.0215 -8.0255 -1.2156 C.ar 1 0.0000 18 C15 1.8990 -8.7884 -2.3776 C.ar 1 0.0000 19 C16 3.3120 -12.2110 -2.8030 C.ar 1 0.0000 20 C17 2.3015 -13.2046 -2.9055 C.ar 1 0.0000 21 C18 1.8535 -13.9065 -1.7803 C.ar 1 0.0000 22 C19 2.4025 -13.6425 -0.5216 C.ar 1 0.0000 23 C20 3.4036 -12.6730 -0.3966 C.ar 1 0.0000 24 C21 3.8579 -11.9691 -1.5144 C.ar 1 0.0000 25 C22 1.9330 -14.3811 0.6864 C.3 1 0.0000 26 O2 5.2454 -10.9522 -4.0825 O.2 1 0.0000 27 O3 3.7297 -12.1043 -5.4062 O.2 1 0.0000 28 H1 1.8546 -10.0637 -4.5941 H 1 0.0000 29 H2 4.5006 -9.0626 -5.6718 H 1 0.0000 30 H3 3.1168 -7.9535 -5.5233 H 1 0.0000 31 H4 4.7128 -7.9245 -8.0436 H 1 0.0000 32 H5 6.1577 -8.3875 -10.0016 H 1 0.0000 33 H6 4.4264 -12.2889 -10.3620 H 1 0.0000 34 H7 2.9821 -11.8537 -8.4180 H 1 0.0000 35 H8 5.1045 -8.5260 -3.5024 H 1 0.0000 36 H9 5.3004 -7.1775 -1.4354 H 1 0.0000 37 H10 3.3227 -6.8566 0.0341 H 1 0.0000 38 H11 1.1630 -7.8829 -0.5759 H 1 0.0000 39 H12 0.9546 -9.2355 -2.6528 H 1 0.0000 40 H13 1.8732 -13.4182 -3.8746 H 1 0.0000 41 H14 1.0813 -14.6548 -1.8806 H 1 0.0000 42 H15 3.8294 -12.4680 0.5741 H 1 0.0000 43 H16 4.6363 -11.2302 -1.3917 H 1 0.0000 44 H17 2.4817 -14.0314 1.5609 H 1 0.0000 45 H18 2.1090 -15.4480 0.5507 H 1 0.0000 46 H19 0.8678 -14.2032 0.8304 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 4 12 2 13 2 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 1 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 22 25 1 28 1 26 2 29 1 27 2 30 2 28 1 31 3 29 1 32 3 30 1 33 6 31 1 34 7 32 1 35 9 33 1 36 10 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 20 40 1 43 21 41 1 44 23 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Chembridge-6078523_1_3 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 52.602578 @ATOM 1 S1 3.8779 -11.2974 -4.2472 S.o2 1 0.0000 2 C1 2.8990 -9.7980 -4.4310 C.3 1 0.0000 3 C2 3.4132 -8.9972 -5.6296 C.3 1 0.0000 4 C3 2.8088 -9.5420 -6.8919 C.2 1 0.0000 5 C4 3.6754 -9.7892 -8.0928 C.ar 1 0.0000 6 C5 3.6446 -11.0305 -8.7863 C.ar 1 0.0000 7 C6 4.4610 -11.2642 -9.8980 C.ar 1 0.0000 8 C7 5.3294 -10.2697 -10.3545 C.ar 1 0.0000 9 C8 5.3747 -9.0374 -9.6930 C.ar 1 0.0000 10 C9 4.5628 -8.7934 -8.5835 C.ar 1 0.0000 11 Cl1 6.3359 -10.5421 -11.7095 Cl 1 0.0000 12 O1 1.6045 -9.7855 -6.9422 O.2 1 0.0000 13 C10 3.0157 -8.9728 -3.1945 C.ar 1 0.0000 14 C11 1.9589 -8.9419 -2.2822 C.ar 1 0.0000 15 C12 2.0636 -8.1581 -1.1283 C.ar 1 0.0000 16 C13 3.2209 -7.4127 -0.8867 C.ar 1 0.0000 17 C14 4.2741 -7.4591 -1.8063 C.ar 1 0.0000 18 C15 4.1796 -8.2388 -2.9597 C.ar 1 0.0000 19 C16 3.3120 -12.2110 -2.8030 C.ar 1 0.0000 20 C17 2.2441 -13.1443 -2.8898 C.ar 1 0.0000 21 C18 1.7967 -13.8458 -1.7641 C.ar 1 0.0000 22 C19 2.4032 -13.6416 -0.5208 C.ar 1 0.0000 23 C20 3.4611 -12.7324 -0.4117 C.ar 1 0.0000 24 C21 3.9152 -12.0294 -1.5301 C.ar 1 0.0000 25 C22 1.9352 -14.3805 0.6876 C.3 1 0.0000 26 O2 5.2454 -10.9522 -4.0825 O.2 1 0.0000 27 O3 3.7297 -12.1043 -5.4062 O.2 1 0.0000 28 H1 1.8546 -10.0637 -4.5941 H 1 0.0000 29 H2 4.4992 -9.0772 -5.6822 H 1 0.0000 30 H3 3.1321 -7.9502 -5.5146 H 1 0.0000 31 H4 2.9727 -11.8026 -8.4425 H 1 0.0000 32 H5 4.4240 -12.2158 -10.4069 H 1 0.0000 33 H6 6.0444 -8.2672 -10.0458 H 1 0.0000 34 H7 4.6112 -7.8317 -8.0937 H 1 0.0000 35 H8 1.0615 -9.5178 -2.4588 H 1 0.0000 36 H9 1.2493 -8.1265 -0.4195 H 1 0.0000 37 H10 3.3102 -6.8036 -0.0002 H 1 0.0000 38 H11 5.1696 -6.8844 -1.6206 H 1 0.0000 39 H12 4.9927 -8.2826 -3.6700 H 1 0.0000 40 H13 1.7710 -13.3115 -3.8471 H 1 0.0000 41 H14 0.9806 -14.5476 -1.8522 H 1 0.0000 42 H15 3.9312 -12.5737 0.5471 H 1 0.0000 43 H16 4.7377 -11.3379 -1.4200 H 1 0.0000 44 H17 2.5327 -14.0820 1.5489 H 1 0.0000 45 H18 2.0459 -15.4521 0.5233 H 1 0.0000 46 H19 0.8873 -14.1471 0.8736 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 4 12 2 13 2 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 1 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 22 25 1 28 1 26 2 29 1 27 2 30 2 28 1 31 3 29 1 32 3 30 1 33 6 31 1 34 7 32 1 35 9 33 1 36 10 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 20 40 1 43 21 41 1 44 23 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Chembridge-6078523_1_4 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 52.963009 @ATOM 1 S1 3.8779 -11.2974 -4.2472 S.o2 1 0.0000 2 C1 2.8990 -9.7980 -4.4310 C.3 1 0.0000 3 C2 3.3130 -9.0729 -5.7136 C.3 1 0.0000 4 C3 2.3995 -7.9035 -5.9446 C.2 1 0.0000 5 C4 2.9742 -6.5561 -6.2740 C.ar 1 0.0000 6 C5 3.5800 -6.2966 -7.5344 C.ar 1 0.0000 7 C6 4.1258 -5.0444 -7.8362 C.ar 1 0.0000 8 C7 4.0825 -4.0129 -6.8951 C.ar 1 0.0000 9 C8 3.4870 -4.2408 -5.6494 C.ar 1 0.0000 10 C9 2.9378 -5.4864 -5.3389 C.ar 1 0.0000 11 Cl1 4.7489 -2.4784 -7.2482 Cl 1 0.0000 12 O1 1.1812 -8.0491 -5.8637 O.2 1 0.0000 13 C10 3.1301 -8.9060 -3.2587 C.ar 1 0.0000 14 C11 4.4110 -8.4075 -3.0117 C.ar 1 0.0000 15 C12 4.6302 -7.5805 -1.9049 C.ar 1 0.0000 16 C13 3.5729 -7.2511 -1.0525 C.ar 1 0.0000 17 C14 2.2938 -7.7525 -1.3165 C.ar 1 0.0000 18 C15 2.0648 -8.5772 -2.4187 C.ar 1 0.0000 19 C16 3.3120 -12.2110 -2.8030 C.ar 1 0.0000 20 C17 2.6951 -13.4849 -2.9285 C.ar 1 0.0000 21 C18 2.2447 -14.1896 -1.8061 C.ar 1 0.0000 22 C19 2.4001 -13.6483 -0.5262 C.ar 1 0.0000 23 C20 3.0106 -12.3982 -0.3768 C.ar 1 0.0000 24 C21 3.4647 -11.6887 -1.4911 C.ar 1 0.0000 25 C22 1.9227 -14.3871 0.6785 C.3 1 0.0000 26 O2 5.2454 -10.9522 -4.0825 O.2 1 0.0000 27 O3 3.7297 -12.1043 -5.4062 O.2 1 0.0000 28 H1 1.8422 -10.0587 -4.4873 H 1 0.0000 29 H2 3.2459 -9.7593 -6.5579 H 1 0.0000 30 H3 4.3393 -8.7185 -5.6155 H 1 0.0000 31 H4 3.6133 -7.0873 -8.2688 H 1 0.0000 32 H5 4.5845 -4.8710 -8.7981 H 1 0.0000 33 H6 3.4515 -3.4438 -4.9216 H 1 0.0000 34 H7 2.4778 -5.6359 -4.3728 H 1 0.0000 35 H8 5.2341 -8.6539 -3.6674 H 1 0.0000 36 H9 5.6186 -7.1936 -1.7055 H 1 0.0000 37 H10 3.7325 -6.6154 -0.1949 H 1 0.0000 38 H11 1.4753 -7.4980 -0.6592 H 1 0.0000 39 H12 1.0776 -8.9620 -2.6302 H 1 0.0000 40 H13 2.5734 -13.9132 -3.9133 H 1 0.0000 41 H14 1.7748 -15.1547 -1.9251 H 1 0.0000 42 H15 3.1322 -11.9785 0.6105 H 1 0.0000 43 H16 3.9382 -10.7285 -1.3478 H 1 0.0000 44 H17 2.1359 -13.8000 1.5718 H 1 0.0000 45 H18 2.4365 -15.3459 0.7436 H 1 0.0000 46 H19 0.8488 -14.5541 0.6010 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 4 12 2 13 2 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 1 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 22 25 1 28 1 26 2 29 1 27 2 30 2 28 1 31 3 29 1 32 3 30 1 33 6 31 1 34 7 32 1 35 9 33 1 36 10 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 20 40 1 43 21 41 1 44 23 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Chembridge-6078523_1_5 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 53.335730 @ATOM 1 S1 3.8779 -11.2974 -4.2472 S.o2 1 0.0000 2 C1 2.8990 -9.7980 -4.4310 C.3 1 0.0000 3 C2 3.5736 -8.8697 -5.4437 C.3 1 0.0000 4 C3 2.6268 -7.7659 -5.8189 C.2 1 0.0000 5 C4 3.1582 -6.3999 -6.1441 C.ar 1 0.0000 6 C5 2.6482 -5.2351 -5.5068 C.ar 1 0.0000 7 C6 3.1357 -3.9615 -5.8190 C.ar 1 0.0000 8 C7 4.1463 -3.8091 -6.7713 C.ar 1 0.0000 9 C8 4.6690 -4.9399 -7.4088 C.ar 1 0.0000 10 C9 4.1906 -6.2156 -7.1033 C.ar 1 0.0000 11 Cl1 4.7494 -2.2587 -7.1661 Cl 1 0.0000 12 O1 1.4167 -7.9806 -5.8596 O.2 1 0.0000 13 C10 2.7960 -9.1064 -3.1140 C.ar 1 0.0000 14 C11 3.9590 -8.7540 -2.4259 C.ar 1 0.0000 15 C12 3.8623 -8.1161 -1.1847 C.ar 1 0.0000 16 C13 2.6090 -7.8289 -0.6371 C.ar 1 0.0000 17 C14 1.4528 -8.1817 -1.3413 C.ar 1 0.0000 18 C15 1.5389 -8.8173 -2.5806 C.ar 1 0.0000 19 C16 3.3120 -12.2110 -2.8030 C.ar 1 0.0000 20 C17 1.9369 -12.5127 -2.6107 C.ar 1 0.0000 21 C18 1.4959 -13.2129 -1.4817 C.ar 1 0.0000 22 C19 2.4123 -13.6371 -0.5144 C.ar 1 0.0000 23 C20 3.7726 -13.3575 -0.6850 C.ar 1 0.0000 24 C21 4.2217 -12.6608 -1.8094 C.ar 1 0.0000 25 C22 1.9563 -14.3820 0.6948 C.3 1 0.0000 26 O2 5.2454 -10.9522 -4.0825 O.2 1 0.0000 27 O3 3.7297 -12.1043 -5.4062 O.2 1 0.0000 28 H1 1.9012 -10.0567 -4.7853 H 1 0.0000 29 H2 3.8425 -9.4371 -6.3350 H 1 0.0000 30 H3 4.4734 -8.4419 -5.0013 H 1 0.0000 31 H4 1.8703 -5.3450 -4.7663 H 1 0.0000 32 H5 2.7309 -3.0906 -5.3256 H 1 0.0000 33 H6 5.4513 -4.8236 -8.1441 H 1 0.0000 34 H7 4.6147 -7.0737 -7.6043 H 1 0.0000 35 H8 4.9326 -8.9688 -2.8431 H 1 0.0000 36 H9 4.7571 -7.8432 -0.6450 H 1 0.0000 37 H10 2.5241 -7.3387 0.3208 H 1 0.0000 38 H11 0.4833 -7.9596 -0.9199 H 1 0.0000 39 H12 0.6489 -9.0864 -3.1310 H 1 0.0000 40 H13 1.2212 -12.1920 -3.3544 H 1 0.0000 41 H14 0.4453 -13.4278 -1.3537 H 1 0.0000 42 H15 4.4820 -13.6845 0.0602 H 1 0.0000 43 H16 5.2779 -12.4634 -1.9203 H 1 0.0000 44 H17 2.8170 -14.6203 1.3198 H 1 0.0000 45 H18 1.4642 -15.3049 0.3885 H 1 0.0000 46 H19 1.2566 -13.7663 1.2591 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 4 12 2 13 2 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 1 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 22 25 1 28 1 26 2 29 1 27 2 30 2 28 1 31 3 29 1 32 3 30 1 33 6 31 1 34 7 32 1 35 9 33 1 36 10 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 20 40 1 43 21 41 1 44 23 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Chembridge-6078523_1_6 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 53.376038 @ATOM 1 S1 3.8779 -11.2974 -4.2472 S.o2 1 0.0000 2 C1 2.8990 -9.7980 -4.4310 C.3 1 0.0000 3 C2 3.4291 -8.9850 -5.6144 C.3 1 0.0000 4 C3 2.5252 -7.8110 -5.8600 C.2 1 0.0000 5 C4 3.1113 -6.4702 -6.1957 C.ar 1 0.0000 6 C5 2.6389 -5.2791 -5.5784 C.ar 1 0.0000 7 C6 3.1775 -4.0288 -5.9005 C.ar 1 0.0000 8 C7 4.2034 -3.9265 -6.8431 C.ar 1 0.0000 9 C8 4.6898 -5.0841 -7.4609 C.ar 1 0.0000 10 C9 4.1603 -6.3370 -7.1453 C.ar 1 0.0000 11 Cl1 4.8689 -2.4050 -7.2498 Cl 1 0.0000 12 O1 1.3053 -7.9476 -5.7859 O.2 1 0.0000 13 C10 2.9962 -8.9844 -3.1852 C.ar 1 0.0000 14 C11 4.2261 -8.4392 -2.8103 C.ar 1 0.0000 15 C12 4.3198 -7.6861 -1.6352 C.ar 1 0.0000 16 C13 3.1885 -7.4765 -0.8418 C.ar 1 0.0000 17 C14 1.9618 -8.0231 -1.2338 C.ar 1 0.0000 18 C15 1.8579 -8.7749 -2.4049 C.ar 1 0.0000 19 C16 3.3120 -12.2110 -2.8030 C.ar 1 0.0000 20 C17 2.4778 -13.3541 -2.9310 C.ar 1 0.0000 21 C18 2.0284 -14.0572 -1.8071 C.ar 1 0.0000 22 C19 2.4010 -13.6451 -0.5239 C.ar 1 0.0000 23 C20 3.2273 -12.5261 -0.3728 C.ar 1 0.0000 24 C21 3.6818 -11.8195 -1.4888 C.ar 1 0.0000 25 C22 1.9276 -14.3834 0.6828 C.3 1 0.0000 26 O2 5.2454 -10.9522 -4.0825 O.2 1 0.0000 27 O3 3.7297 -12.1043 -5.4062 O.2 1 0.0000 28 H1 1.8576 -10.0640 -4.6118 H 1 0.0000 29 H2 3.4585 -9.6140 -6.5043 H 1 0.0000 30 H3 4.4344 -8.6286 -5.3891 H 1 0.0000 31 H4 1.8494 -5.3503 -4.8454 H 1 0.0000 32 H5 2.8006 -3.1371 -5.4223 H 1 0.0000 33 H6 5.4839 -5.0066 -8.1886 H 1 0.0000 34 H7 4.5570 -7.2167 -7.6310 H 1 0.0000 35 H8 5.1056 -8.5929 -3.4194 H 1 0.0000 36 H9 5.2680 -7.2639 -1.3369 H 1 0.0000 37 H10 3.2512 -6.8985 0.0676 H 1 0.0000 38 H11 1.0863 -7.8612 -0.6223 H 1 0.0000 39 H12 0.9116 -9.1940 -2.7150 H 1 0.0000 40 H13 2.1870 -13.6825 -3.9188 H 1 0.0000 41 H14 1.3916 -14.9210 -1.9275 H 1 0.0000 42 H15 3.5167 -12.2064 0.6170 H 1 0.0000 43 H16 4.3239 -10.9628 -1.3450 H 1 0.0000 44 H17 2.3260 -13.9070 1.5786 H 1 0.0000 45 H18 2.2746 -15.4154 0.6362 H 1 0.0000 46 H19 0.8387 -14.3666 0.7156 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 4 12 2 13 2 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 1 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 22 25 1 28 1 26 2 29 1 27 2 30 2 28 1 31 3 29 1 32 3 30 1 33 6 31 1 34 7 32 1 35 9 33 1 36 10 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 20 40 1 43 21 41 1 44 23 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Chembridge-6078523_1_7 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 53.659600 @ATOM 1 S1 3.8779 -11.2974 -4.2472 S.o2 1 0.0000 2 C1 2.8990 -9.7980 -4.4310 C.3 1 0.0000 3 C2 3.6352 -8.8176 -5.3471 C.3 1 0.0000 4 C3 2.6862 -7.7440 -5.7969 C.2 1 0.0000 5 C4 3.2042 -6.3728 -6.1219 C.ar 1 0.0000 6 C5 3.8600 -5.5768 -5.1425 C.ar 1 0.0000 7 C6 4.3319 -4.2946 -5.4429 C.ar 1 0.0000 8 C7 4.1684 -3.7676 -6.7263 C.ar 1 0.0000 9 C8 3.5314 -4.5328 -7.7097 C.ar 1 0.0000 10 C9 3.0583 -5.8144 -7.4206 C.ar 1 0.0000 11 Cl1 4.7364 -2.2006 -7.1073 Cl 1 0.0000 12 O1 1.4852 -7.9876 -5.8988 O.2 1 0.0000 13 C10 2.6936 -9.1708 -3.0939 C.ar 1 0.0000 14 C11 1.4025 -8.8402 -2.6768 C.ar 1 0.0000 15 C12 1.2111 -8.2406 -1.4275 C.ar 1 0.0000 16 C13 2.3051 -7.9770 -0.5987 C.ar 1 0.0000 17 C14 3.5919 -8.3202 -1.0271 C.ar 1 0.0000 18 C15 3.7929 -8.9196 -2.2711 C.ar 1 0.0000 19 C16 3.3120 -12.2110 -2.8030 C.ar 1 0.0000 20 C17 1.9630 -12.6403 -2.6812 C.ar 1 0.0000 21 C18 1.5207 -13.3405 -1.5526 C.ar 1 0.0000 22 C19 2.4102 -13.6375 -0.5154 C.ar 1 0.0000 23 C20 3.7453 -13.2308 -0.6156 C.ar 1 0.0000 24 C21 4.1957 -12.5333 -1.7389 C.ar 1 0.0000 25 C22 1.9521 -14.3808 0.6940 C.3 1 0.0000 26 O2 5.2454 -10.9522 -4.0825 O.2 1 0.0000 27 O3 3.7297 -12.1043 -5.4062 O.2 1 0.0000 28 H1 1.9323 -10.0467 -4.8688 H 1 0.0000 29 H2 4.0201 -9.3508 -6.2167 H 1 0.0000 30 H3 4.4645 -8.3650 -4.8032 H 1 0.0000 31 H4 3.9944 -5.9788 -4.1495 H 1 0.0000 32 H5 4.8233 -3.7062 -4.6825 H 1 0.0000 33 H6 3.4057 -4.1273 -8.7026 H 1 0.0000 34 H7 2.5756 -6.3881 -8.1985 H 1 0.0000 35 H8 0.5501 -9.0435 -3.3094 H 1 0.0000 36 H9 0.2160 -7.9791 -1.0993 H 1 0.0000 37 H10 2.1677 -7.5130 0.3661 H 1 0.0000 38 H11 4.4384 -8.1180 -0.3873 H 1 0.0000 39 H12 4.7842 -9.1919 -2.6039 H 1 0.0000 40 H13 1.2685 -12.4184 -3.4791 H 1 0.0000 41 H14 0.4898 -13.6537 -1.4791 H 1 0.0000 42 H15 4.4340 -13.4596 0.1837 H 1 0.0000 43 H16 5.2328 -12.2363 -1.7943 H 1 0.0000 44 H17 2.7902 -14.5105 1.3788 H 1 0.0000 45 H18 1.5720 -15.3580 0.3971 H 1 0.0000 46 H19 1.1617 -13.8178 1.1893 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 4 12 2 13 2 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 1 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 22 25 1 28 1 26 2 29 1 27 2 30 2 28 1 31 3 29 1 32 3 30 1 33 6 31 1 34 7 32 1 35 9 33 1 36 10 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 20 40 1 43 21 41 1 44 23 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Chembridge-6078523_1_8 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 54.287760 @ATOM 1 S1 3.8779 -11.2974 -4.2472 S.o2 1 0.0000 2 C1 2.8990 -9.7980 -4.4310 C.3 1 0.0000 3 C2 3.4132 -8.9972 -5.6296 C.3 1 0.0000 4 C3 2.7899 -9.5262 -6.8894 C.2 1 0.0000 5 C4 3.5720 -9.5253 -8.1711 C.ar 1 0.0000 6 C5 4.5511 -8.5297 -8.4412 C.ar 1 0.0000 7 C6 5.2711 -8.5226 -9.6407 C.ar 1 0.0000 8 C7 5.0408 -9.5067 -10.6051 C.ar 1 0.0000 9 C8 4.0865 -10.5009 -10.3613 C.ar 1 0.0000 10 C9 3.3638 -10.5179 -9.1667 C.ar 1 0.0000 11 Cl1 5.9100 -9.5088 -12.0774 Cl 1 0.0000 12 O1 1.6394 -9.9599 -6.8716 O.2 1 0.0000 13 C10 3.0157 -8.9728 -3.1945 C.ar 1 0.0000 14 C11 4.2367 -8.3744 -2.8760 C.ar 1 0.0000 15 C12 4.3494 -7.6103 -1.7097 C.ar 1 0.0000 16 C13 3.2456 -7.4427 -0.8690 C.ar 1 0.0000 17 C14 2.0271 -8.0426 -1.2048 C.ar 1 0.0000 18 C15 1.9044 -8.8057 -2.3666 C.ar 1 0.0000 19 C16 3.3120 -12.2110 -2.8030 C.ar 1 0.0000 20 C17 2.2038 -13.0973 -2.8759 C.ar 1 0.0000 21 C18 1.7568 -13.7986 -1.7499 C.ar 1 0.0000 22 C19 2.4037 -13.6410 -0.5202 C.ar 1 0.0000 23 C20 3.5016 -12.7788 -0.4252 C.ar 1 0.0000 24 C21 3.9555 -12.0764 -1.5441 C.ar 1 0.0000 25 C22 1.9368 -14.3802 0.6884 C.3 1 0.0000 26 O2 5.2454 -10.9522 -4.0825 O.2 1 0.0000 27 O3 3.7297 -12.1043 -5.4062 O.2 1 0.0000 28 H1 1.8546 -10.0637 -4.5941 H 1 0.0000 29 H2 4.4974 -9.0917 -5.6926 H 1 0.0000 30 H3 3.1475 -7.9472 -5.5059 H 1 0.0000 31 H4 4.7383 -7.7684 -7.6989 H 1 0.0000 32 H5 6.0069 -7.7547 -9.8263 H 1 0.0000 33 H6 3.9086 -11.2630 -11.1053 H 1 0.0000 34 H7 2.6370 -11.2995 -8.9991 H 1 0.0000 35 H8 5.0948 -8.4954 -3.5219 H 1 0.0000 36 H9 5.2911 -7.1469 -1.4549 H 1 0.0000 37 H10 3.3233 -6.8566 0.0340 H 1 0.0000 38 H11 1.1728 -7.9132 -0.5566 H 1 0.0000 39 H12 0.9639 -9.2660 -2.6333 H 1 0.0000 40 H13 1.6991 -13.2283 -3.8226 H 1 0.0000 41 H14 0.9098 -14.4640 -1.8271 H 1 0.0000 42 H15 4.0030 -12.6561 0.5231 H 1 0.0000 43 H16 4.8091 -11.4218 -1.4452 H 1 0.0000 44 H17 2.5688 -14.1216 1.5380 H 1 0.0000 45 H18 1.9978 -15.4525 0.5042 H 1 0.0000 46 H19 0.9050 -14.1064 0.9062 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 4 12 2 13 2 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 1 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 22 25 1 28 1 26 2 29 1 27 2 30 2 28 1 31 3 29 1 32 3 30 1 33 6 31 1 34 7 32 1 35 9 33 1 36 10 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 20 40 1 43 21 41 1 44 23 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Chembridge-6078523_1_9 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 54.708749 @ATOM 1 S1 3.8779 -11.2974 -4.2472 S.o2 1 0.0000 2 C1 2.8990 -9.7980 -4.4310 C.3 1 0.0000 3 C2 3.4132 -8.9972 -5.6296 C.3 1 0.0000 4 C3 2.8667 -9.5879 -6.8977 C.2 1 0.0000 5 C4 3.7709 -9.7987 -8.0776 C.ar 1 0.0000 6 C5 4.7586 -8.8398 -8.4353 C.ar 1 0.0000 7 C6 5.5927 -9.0314 -9.5419 C.ar 1 0.0000 8 C7 5.4714 -10.1830 -10.3232 C.ar 1 0.0000 9 C8 4.5110 -11.1446 -9.9893 C.ar 1 0.0000 10 C9 3.6747 -10.9638 -8.8858 C.ar 1 0.0000 11 Cl1 6.4811 -10.4292 -11.6809 Cl 1 0.0000 12 O1 1.6792 -9.8987 -6.9699 O.2 1 0.0000 13 C10 3.0157 -8.9728 -3.1945 C.ar 1 0.0000 14 C11 2.0256 -9.0547 -2.2132 C.ar 1 0.0000 15 C12 2.1290 -8.2715 -1.0588 C.ar 1 0.0000 16 C13 3.2190 -7.4141 -0.8856 C.ar 1 0.0000 17 C14 4.2066 -7.3479 -1.8742 C.ar 1 0.0000 18 C15 4.1130 -8.1260 -3.0287 C.ar 1 0.0000 19 C16 3.3120 -12.2110 -2.8030 C.ar 1 0.0000 20 C17 2.2441 -13.1443 -2.8898 C.ar 1 0.0000 21 C18 1.7967 -13.8458 -1.7641 C.ar 1 0.0000 22 C19 2.4032 -13.6416 -0.5208 C.ar 1 0.0000 23 C20 3.4611 -12.7324 -0.4117 C.ar 1 0.0000 24 C21 3.9152 -12.0294 -1.5301 C.ar 1 0.0000 25 C22 1.9352 -14.3805 0.6876 C.3 1 0.0000 26 O2 5.2454 -10.9522 -4.0825 O.2 1 0.0000 27 O3 3.7297 -12.1043 -5.4062 O.2 1 0.0000 28 H1 1.8546 -10.0637 -4.5941 H 1 0.0000 29 H2 4.5026 -9.0332 -5.6513 H 1 0.0000 30 H3 3.0866 -7.9609 -5.5412 H 1 0.0000 31 H4 4.8618 -7.9493 -7.8337 H 1 0.0000 32 H5 6.3331 -8.2881 -9.7974 H 1 0.0000 33 H6 4.4172 -12.0360 -10.5916 H 1 0.0000 34 H7 2.9454 -11.7234 -8.6446 H 1 0.0000 35 H8 1.1809 -9.7176 -2.3367 H 1 0.0000 36 H9 1.3656 -8.3270 -0.2968 H 1 0.0000 37 H10 3.3065 -6.8045 0.0008 H 1 0.0000 38 H11 5.0502 -6.6865 -1.7414 H 1 0.0000 39 H12 4.8763 -8.0828 -3.7923 H 1 0.0000 40 H13 1.7710 -13.3115 -3.8471 H 1 0.0000 41 H14 0.9806 -14.5476 -1.8522 H 1 0.0000 42 H15 3.9312 -12.5737 0.5471 H 1 0.0000 43 H16 4.7377 -11.3379 -1.4200 H 1 0.0000 44 H17 2.5327 -14.0820 1.5489 H 1 0.0000 45 H18 2.0459 -15.4521 0.5233 H 1 0.0000 46 H19 0.8873 -14.1471 0.8736 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 4 12 2 13 2 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 1 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 22 25 1 28 1 26 2 29 1 27 2 30 2 28 1 31 3 29 1 32 3 30 1 33 6 31 1 34 7 32 1 35 9 33 1 36 10 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 20 40 1 43 21 41 1 44 23 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Chembridge-6078523_1_10 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 54.722755 @ATOM 1 S1 3.8779 -11.2974 -4.2472 S.o2 1 0.0000 2 C1 2.8990 -9.7980 -4.4310 C.3 1 0.0000 3 C2 3.5331 -8.9028 -5.4983 C.3 1 0.0000 4 C3 2.6768 -7.6864 -5.7043 C.2 1 0.0000 5 C4 3.3172 -6.3428 -5.9017 C.ar 1 0.0000 6 C5 2.6286 -5.1396 -5.5841 C.ar 1 0.0000 7 C6 3.2216 -3.8877 -5.7794 C.ar 1 0.0000 8 C7 4.5173 -3.7956 -6.2932 C.ar 1 0.0000 9 C8 5.2185 -4.9649 -6.6087 C.ar 1 0.0000 10 C9 4.6364 -6.2193 -6.4159 C.ar 1 0.0000 11 Cl1 5.2537 -2.2726 -6.5411 Cl 1 0.0000 12 O1 1.4515 -7.7904 -5.7111 O.2 1 0.0000 13 C10 2.8569 -9.0687 -3.1311 C.ar 1 0.0000 14 C11 4.0400 -8.5752 -2.5772 C.ar 1 0.0000 15 C12 4.0021 -7.9016 -1.3517 C.ar 1 0.0000 16 C13 2.7867 -7.7196 -0.6863 C.ar 1 0.0000 17 C14 1.6087 -8.2136 -1.2569 C.ar 1 0.0000 18 C15 1.6361 -8.8858 -2.4794 C.ar 1 0.0000 19 C16 3.3120 -12.2110 -2.8030 C.ar 1 0.0000 20 C17 2.2868 -13.1898 -2.9019 C.ar 1 0.0000 21 C18 1.8389 -13.8916 -1.7766 C.ar 1 0.0000 22 C19 2.4026 -13.6423 -0.5214 C.ar 1 0.0000 23 C20 3.4183 -12.6876 -0.4001 C.ar 1 0.0000 24 C21 3.8726 -11.9839 -1.5180 C.ar 1 0.0000 25 C22 1.9336 -14.3809 0.6867 C.3 1 0.0000 26 O2 5.2454 -10.9522 -4.0825 O.2 1 0.0000 27 O3 3.7297 -12.1043 -5.4062 O.2 1 0.0000 28 H1 1.8855 -10.0607 -4.7340 H 1 0.0000 29 H2 3.6134 -9.4543 -6.4352 H 1 0.0000 30 H3 4.5270 -8.5965 -5.1717 H 1 0.0000 31 H4 1.6285 -5.2025 -5.1822 H 1 0.0000 32 H5 2.6786 -2.9870 -5.5351 H 1 0.0000 33 H6 6.2208 -4.8951 -7.0045 H 1 0.0000 34 H7 5.2003 -7.1076 -6.6610 H 1 0.0000 35 H8 4.9842 -8.7080 -3.0862 H 1 0.0000 36 H9 4.9133 -7.5198 -0.9154 H 1 0.0000 37 H10 2.7476 -7.2030 0.2606 H 1 0.0000 38 H11 0.6684 -8.0729 -0.7443 H 1 0.0000 39 H12 0.7283 -9.2638 -2.9270 H 1 0.0000 40 H13 1.8470 -13.3920 -3.8683 H 1 0.0000 41 H14 1.0555 -14.6285 -1.8741 H 1 0.0000 42 H15 3.8555 -12.4939 0.5679 H 1 0.0000 43 H16 4.6623 -11.2566 -1.3982 H 1 0.0000 44 H17 2.4948 -14.0438 1.5582 H 1 0.0000 45 H18 2.0933 -15.4494 0.5436 H 1 0.0000 46 H19 0.8723 -14.1890 0.8411 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 4 12 2 13 2 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 1 19 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 19 24 ar 27 22 25 1 28 1 26 2 29 1 27 2 30 2 28 1 31 3 29 1 32 3 30 1 33 6 31 1 34 7 32 1 35 9 33 1 36 10 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 20 40 1 43 21 41 1 44 23 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Chembridge-6413136_1_1 39 41 0 0 0 SMALL NO_CHARGES VDW energy = 29.452449 @ATOM 1 S1 2.9812 -9.1545 -5.6426 S.3 1 0.0000 2 C1 4.7080 -8.6550 -5.5600 C.ar 1 0.0000 3 C2 5.6649 -9.1483 -6.5041 C.ar 1 0.0000 4 C3 6.9954 -8.7415 -6.4561 C.ar 1 0.0000 5 C4 7.4194 -7.8595 -5.4553 C.ar 1 0.0000 6 C5 6.5180 -7.3672 -4.4984 C.ar 1 0.0000 7 C6 5.1644 -7.7627 -4.5589 C.ar 1 0.0000 8 C7 4.2571 -7.2630 -3.6097 C.ar 1 0.0000 9 C8 4.6839 -6.3877 -2.6085 C.ar 1 0.0000 10 C9 6.0187 -6.0016 -2.5458 C.ar 1 0.0000 11 C10 6.9307 -6.4856 -3.4857 C.ar 1 0.0000 12 Cl1 9.0587 -7.3789 -5.4014 Cl 1 0.0000 13 O1 2.6370 -9.8640 -4.4620 0.3 1 0.0000 14 C11 1.5314 -9.4484 -4.1554 C.ar 1 0.0000 15 C12 1.3313 -8.8852 -2.8927 C.ar 1 0.0000 16 C13 0.0608 -8.4194 -2.5367 C.ar 1 0.0000 17 C14 -1.0011 -8.5127 -3.4400 C.ar 1 0.0000 18 C15 -0.7841 -9.0729 -4.7037 C.ar 1 0.0000 19 C16 0.4798 -9.5388 -5.0686 C.ar 1 0.0000 20 N1 -2.1822 -8.0863 -3.1219 N.am 1 0.0000 21 C17 -2.3921 -7.5630 -1.9450 C.2 1 0.0000 22 O2 -2.1943 -6.3632 -1.7614 O.2 1 0.0000 23 C18 -2.8754 -8.4269 -0.8147 C.3 1 0.0000 24 O3 2.1599 -8.0018 -5.7584 O.2 1 0.0000 25 O4 2.7844 -9.9914 -6.7727 O.2 1 0.0000 26 H1 5.3454 -9.8460 -7.2645 H 1 0.0000 27 H2 7.7037 -9.1020 -7.1872 H 1 0.0000 28 H3 3.2206 -7.5590 -3.6547 H 1 0.0000 29 H4 3.9823 -6.0077 -1.8809 H 1 0.0000 30 H5 6.3553 -5.3271 -1.7728 H 1 0.0000 31 H6 7.9649 -6.1786 -3.4311 H 1 0.0000 32 H7 2.1466 -8.8065 -2.1883 H 1 0.0000 33 H8 -0.1030 -7.9859 -1.5615 H 1 0.0000 34 H9 -1.6036 -9.1445 -5.4032 H 1 0.0000 35 H10 0.6558 -9.9670 -6.0447 H 1 0.0000 36 H11 -2.9487 -8.1606 -3.7910 H 1 0.0000 37 H12 -2.9923 -7.8179 0.0824 H 1 0.0000 38 H13 -2.1488 -9.2175 -0.6260 H 1 0.0000 39 H14 -3.8344 -8.8698 -1.0797 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 6 11 ar 13 5 12 1 14 1 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 1 24 2 27 1 25 2 28 3 26 1 29 4 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 23 37 1 40 23 38 1 41 23 39 1 @MOLECULE Chembridge-6413136_1_2 39 41 0 0 0 SMALL NO_CHARGES VDW energy = 60.545358 @ATOM 1 S1 2.9812 -9.1545 -5.6426 S.3 1 0.0000 2 C1 4.7080 -8.6550 -5.5600 C.ar 1 0.0000 3 C2 5.5841 -8.8401 -6.6775 C.ar 1 0.0000 4 C3 6.9132 -8.4298 -6.6226 C.ar 1 0.0000 5 C4 7.4173 -7.8530 -5.4510 C.ar 1 0.0000 6 C5 6.5977 -7.6711 -4.3260 C.ar 1 0.0000 7 C6 5.2444 -8.0676 -4.3879 C.ar 1 0.0000 8 C7 4.4182 -7.8765 -3.2677 C.ar 1 0.0000 9 C8 4.9252 -7.3062 -2.0979 C.ar 1 0.0000 10 C9 6.2598 -6.9198 -2.0351 C.ar 1 0.0000 11 C10 7.0914 -7.0982 -3.1424 C.ar 1 0.0000 12 Cl1 9.0546 -7.3658 -5.3942 Cl 1 0.0000 13 O1 2.6370 -9.8640 -4.4620 0.3 1 0.0000 14 C11 3.6065 -10.5648 -4.2216 C.ar 1 0.0000 15 C12 4.2291 -11.2620 -5.2599 C.ar 1 0.0000 16 C13 5.3334 -12.0751 -4.9824 C.ar 1 0.0000 17 C14 5.8142 -12.1861 -3.6752 C.ar 1 0.0000 18 C15 5.1849 -11.4765 -2.6465 C.ar 1 0.0000 19 C16 4.0837 -10.6619 -2.9136 C.ar 1 0.0000 20 N1 6.8350 -12.9365 -3.4051 N.am 1 0.0000 21 C17 7.4268 -13.6014 -4.3595 C.2 1 0.0000 22 O2 8.1714 -13.0178 -5.1453 O.2 1 0.0000 23 C18 7.1983 -15.0800 -4.4976 C.3 1 0.0000 24 O3 2.1599 -8.0018 -5.7584 O.2 1 0.0000 25 O4 2.7844 -9.9914 -6.7727 O.2 1 0.0000 26 H1 5.2037 -9.3048 -7.5755 H 1 0.0000 27 H2 7.5589 -8.5533 -7.4793 H 1 0.0000 28 H3 3.3821 -8.1740 -3.3119 H 1 0.0000 29 H4 4.2857 -7.1628 -1.2396 H 1 0.0000 30 H5 6.6583 -6.4805 -1.1329 H 1 0.0000 31 H6 8.1260 -6.7930 -3.0857 H 1 0.0000 32 H7 3.8661 -11.1807 -6.2742 H 1 0.0000 33 H8 5.8181 -12.6198 -5.7787 H 1 0.0000 34 H9 5.5561 -11.5606 -1.6360 H 1 0.0000 35 H10 3.5966 -10.1067 -2.1251 H 1 0.0000 36 H11 7.1757 -13.0086 -2.4463 H 1 0.0000 37 H12 7.7721 -15.4578 -5.3445 H 1 0.0000 38 H13 6.1373 -15.2692 -4.6630 H 1 0.0000 39 H14 7.5202 -15.5844 -3.5876 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 6 11 ar 13 5 12 1 14 1 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 1 24 2 27 1 25 2 28 3 26 1 29 4 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 23 37 1 40 23 38 1 41 23 39 1 @MOLECULE Chembridge-6413136_1_3 39 41 0 0 0 SMALL NO_CHARGES VDW energy = 79.417605 @ATOM 1 S1 2.9812 -9.1545 -5.6426 S.3 1 0.0000 2 C1 4.7080 -8.6550 -5.5600 C.ar 1 0.0000 3 C2 5.3044 -7.8843 -6.6092 C.ar 1 0.0000 4 C3 6.6329 -7.4757 -6.5329 C.ar 1 0.0000 5 C4 7.4138 -7.8440 -5.4310 C.ar 1 0.0000 6 C5 6.8739 -8.6154 -4.3899 C.ar 1 0.0000 7 C6 5.5210 -9.0123 -4.4563 C.ar 1 0.0000 8 C7 4.9740 -9.7748 -3.4105 C.ar 1 0.0000 9 C8 5.7569 -10.1459 -2.3151 C.ar 1 0.0000 10 C9 7.0913 -9.7589 -2.2516 C.ar 1 0.0000 11 C10 7.6470 -8.9962 -3.2808 C.ar 1 0.0000 12 Cl1 9.0470 -7.3457 -5.3573 Cl 1 0.0000 13 O1 2.6370 -9.8640 -4.4620 0.3 1 0.0000 14 C11 2.0567 -9.0496 -3.7627 C.ar 1 0.0000 15 C12 0.8216 -9.3792 -3.1990 C.ar 1 0.0000 16 C13 0.1505 -8.4411 -2.4069 C.ar 1 0.0000 17 C14 0.7139 -7.1833 -2.1769 C.ar 1 0.0000 18 C15 1.9548 -6.8698 -2.7423 C.ar 1 0.0000 19 C16 2.6325 -7.7992 -3.5325 C.ar 1 0.0000 20 N1 0.1020 -6.3057 -1.4465 N.am 1 0.0000 21 C17 0.6433 -5.1362 -1.2409 C.2 1 0.0000 22 O2 1.7995 -5.0575 -0.8292 O.2 1 0.0000 23 C18 -0.1465 -3.8861 -1.5074 C.3 1 0.0000 24 O3 2.1599 -8.0018 -5.7584 O.2 1 0.0000 25 O4 2.7844 -9.9914 -6.7727 O.2 1 0.0000 26 H1 4.7105 -7.6169 -7.4711 H 1 0.0000 27 H2 7.0659 -6.8753 -7.3191 H 1 0.0000 28 H3 3.9393 -10.0767 -3.4549 H 1 0.0000 29 H4 5.3315 -10.7329 -1.5147 H 1 0.0000 30 H5 7.7023 -10.0447 -1.4085 H 1 0.0000 31 H6 8.6835 -8.6979 -3.2222 H 1 0.0000 32 H7 0.3791 -10.3499 -3.3692 H 1 0.0000 33 H8 -0.8060 -8.6868 -1.9705 H 1 0.0000 34 H9 2.3918 -5.8986 -2.5643 H 1 0.0000 35 H10 3.5936 -7.5660 -3.9672 H 1 0.0000 36 H11 -0.8025 -6.5292 -1.0311 H 1 0.0000 37 H12 0.4675 -3.0141 -1.2796 H 1 0.0000 38 H13 -1.0371 -3.8788 -0.8785 H 1 0.0000 39 H14 -0.4409 -3.8584 -2.5556 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 6 11 ar 13 5 12 1 14 1 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 1 24 2 27 1 25 2 28 3 26 1 29 4 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 23 37 1 40 23 38 1 41 23 39 1 @MOLECULE Chembridge-6413136_1_4 39 41 0 0 0 SMALL NO_CHARGES VDW energy = 88.435907 @ATOM 1 S1 2.9812 -9.1545 -5.6426 S.3 1 0.0000 2 C1 4.7080 -8.6550 -5.5600 C.ar 1 0.0000 3 C2 5.3729 -8.1058 -6.7031 C.ar 1 0.0000 4 C3 6.7011 -7.6952 -6.6318 C.ar 1 0.0000 5 C4 7.4142 -7.8446 -5.4365 C.ar 1 0.0000 6 C5 6.8061 -8.3963 -4.2979 C.ar 1 0.0000 7 C6 5.4532 -8.7935 -4.3633 C.ar 1 0.0000 8 C7 4.8379 -9.3355 -3.2223 C.ar 1 0.0000 9 C8 5.5534 -9.4889 -2.0326 C.ar 1 0.0000 10 C9 6.8878 -9.1020 -1.9694 C.ar 1 0.0000 11 C10 7.5109 -8.5566 -3.0936 C.ar 1 0.0000 12 Cl1 9.0481 -7.3477 -5.3678 Cl 1 0.0000 13 O1 2.6370 -9.8640 -4.4620 0.3 1 0.0000 14 C11 2.9356 -11.0243 -4.6933 C.ar 1 0.0000 15 C12 2.0047 -12.0379 -4.4527 C.ar 1 0.0000 16 C13 2.3512 -13.3696 -4.7066 C.ar 1 0.0000 17 C14 3.6191 -13.6841 -5.2021 C.ar 1 0.0000 18 C15 4.5387 -12.6579 -5.4448 C.ar 1 0.0000 19 C16 4.2020 -11.3265 -5.1961 C.ar 1 0.0000 20 N1 3.9524 -14.9132 -5.4400 N.am 1 0.0000 21 C17 5.1406 -15.1890 -5.9039 C.2 1 0.0000 22 O2 5.5185 -14.6901 -6.9626 O.2 1 0.0000 23 C18 6.0466 -16.1160 -5.1441 C.3 1 0.0000 24 O3 2.1599 -8.0018 -5.7584 O.2 1 0.0000 25 O4 2.7844 -9.9914 -6.7727 O.2 1 0.0000 26 H1 4.8318 -8.0093 -7.6331 H 1 0.0000 27 H2 7.1859 -7.2611 -7.4936 H 1 0.0000 28 H3 3.8029 -9.6363 -3.2663 H 1 0.0000 29 H4 5.0756 -9.9072 -1.1591 H 1 0.0000 30 H5 7.4469 -9.2203 -1.0533 H 1 0.0000 31 H6 8.5469 -8.2565 -3.0349 H 1 0.0000 32 H7 1.0211 -11.8043 -4.0719 H 1 0.0000 33 H8 1.6386 -14.1591 -4.5202 H 1 0.0000 34 H9 5.5186 -12.8995 -5.8288 H 1 0.0000 35 H10 4.9050 -10.5287 -5.3868 H 1 0.0000 36 H11 3.2857 -15.6654 -5.2658 H 1 0.0000 37 H12 6.9885 -16.2243 -5.6829 H 1 0.0000 38 H13 5.5686 -17.0911 -5.0466 H 1 0.0000 39 H14 6.2402 -15.7051 -4.1543 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 6 11 ar 13 5 12 1 14 1 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 1 24 2 27 1 25 2 28 3 26 1 29 4 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 23 37 1 40 23 38 1 41 23 39 1 @MOLECULE Chembridge-6413136_1_5 39 41 0 0 0 SMALL NO_CHARGES VDW energy = 97.613855 @ATOM 1 S1 2.9812 -9.1545 -5.6426 S.3 1 0.0000 2 C1 4.7080 -8.6550 -5.5600 C.ar 1 0.0000 3 C2 5.4619 -8.8024 -4.3516 C.ar 1 0.0000 4 C3 6.8049 -8.4403 -4.2953 C.ar 1 0.0000 5 C4 7.4284 -7.8959 -5.4241 C.ar 1 0.0000 6 C5 6.7206 -7.7163 -6.6230 C.ar 1 0.0000 7 C6 5.3645 -8.1026 -6.6872 C.ar 1 0.0000 8 C7 4.6561 -7.9350 -7.8889 C.ar 1 0.0000 9 C8 5.2789 -7.3861 -9.0120 C.ar 1 0.0000 10 C9 6.6139 -7.0009 -8.9476 C.ar 1 0.0000 11 C10 7.3322 -7.1668 -7.7618 C.ar 1 0.0000 12 Cl1 9.0745 -7.4442 -5.3362 Cl 1 0.0000 13 O1 2.6370 -9.8640 -4.4620 0.3 1 0.0000 14 C11 3.0645 -10.9934 -4.6372 C.ar 1 0.0000 15 C12 4.1051 -11.2047 -5.5450 C.ar 1 0.0000 16 C13 4.5873 -12.5014 -5.7548 C.ar 1 0.0000 17 C14 4.0346 -13.5786 -5.0574 C.ar 1 0.0000 18 C15 2.9975 -13.3509 -4.1461 C.ar 1 0.0000 19 C16 2.5108 -12.0611 -3.9290 C.ar 1 0.0000 20 N1 4.4714 -14.7839 -5.2436 N.am 1 0.0000 21 C17 5.4382 -15.0038 -6.0921 C.2 1 0.0000 22 O2 6.5630 -14.5580 -5.8718 O.2 1 0.0000 23 C18 5.1766 -15.8018 -7.3380 C.3 1 0.0000 24 O3 2.1599 -8.0018 -5.7584 O.2 1 0.0000 25 O4 2.7844 -9.9914 -6.7727 O.2 1 0.0000 26 H1 4.9778 -9.2021 -3.4724 H 1 0.0000 27 H2 7.3701 -8.5772 -3.3854 H 1 0.0000 28 H3 3.6207 -8.2329 -7.9439 H 1 0.0000 29 H4 4.7291 -7.2585 -9.9327 H 1 0.0000 30 H5 7.1003 -6.5737 -9.8117 H 1 0.0000 31 H6 8.3692 -6.8672 -7.7214 H 1 0.0000 32 H7 4.5404 -10.3779 -6.0872 H 1 0.0000 33 H8 5.3890 -12.6735 -6.4572 H 1 0.0000 34 H9 2.5703 -14.1824 -3.6057 H 1 0.0000 35 H10 1.7144 -11.8773 -3.2226 H 1 0.0000 36 H11 4.0588 -15.5613 -4.7279 H 1 0.0000 37 H12 6.0966 -15.8794 -7.9184 H 1 0.0000 38 H13 4.4111 -15.3038 -7.9337 H 1 0.0000 39 H14 4.8342 -16.7992 -7.0659 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 6 11 ar 13 5 12 1 14 1 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 1 24 2 27 1 25 2 28 3 26 1 29 4 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 23 37 1 40 23 38 1 41 23 39 1 @MOLECULE Chembridge-6413136_1_6 39 41 0 0 0 SMALL NO_CHARGES VDW energy = 101.076973 @ATOM 1 S1 2.9812 -9.1545 -5.6426 S.3 1 0.0000 2 C1 4.7080 -8.6550 -5.5600 C.ar 1 0.0000 3 C2 5.3257 -7.9522 -6.6440 C.ar 1 0.0000 4 C3 6.6541 -7.5429 -6.5692 C.ar 1 0.0000 5 C4 7.4139 -7.8441 -5.4328 C.ar 1 0.0000 6 C5 6.8528 -8.5482 -4.3557 C.ar 1 0.0000 7 C6 5.4999 -8.9452 -4.4219 C.ar 1 0.0000 8 C7 4.9317 -9.6401 -3.3409 C.ar 1 0.0000 9 C8 5.6936 -9.9445 -2.2106 C.ar 1 0.0000 10 C9 7.0281 -9.5575 -2.1473 C.ar 1 0.0000 11 C10 7.6047 -8.8614 -3.2115 C.ar 1 0.0000 12 Cl1 9.0473 -7.3461 -5.3607 Cl 1 0.0000 13 O1 2.6370 -9.8640 -4.4620 0.3 1 0.0000 14 C11 2.8593 -11.0353 -4.7221 C.ar 1 0.0000 15 C12 1.9863 -12.0230 -4.2595 C.ar 1 0.0000 16 C13 2.2476 -13.3671 -4.5476 C.ar 1 0.0000 17 C14 3.3727 -13.7198 -5.2973 C.ar 1 0.0000 18 C15 4.2344 -12.7192 -5.7599 C.ar 1 0.0000 19 C16 3.9814 -11.3757 -5.4790 C.ar 1 0.0000 20 N1 3.6263 -14.9606 -5.5696 N.am 1 0.0000 21 C17 2.8272 -15.8992 -5.1413 C.2 1 0.0000 22 O2 2.7906 -16.1765 -3.9437 O.2 1 0.0000 23 C18 1.9518 -16.6406 -6.1117 C.3 1 0.0000 24 O3 2.1599 -8.0018 -5.7584 O.2 1 0.0000 25 O4 2.7844 -9.9914 -6.7727 O.2 1 0.0000 26 H1 4.7482 -7.7373 -7.5314 H 1 0.0000 27 H2 7.1031 -6.9934 -7.3832 H 1 0.0000 28 H3 3.8969 -9.9417 -3.3852 H 1 0.0000 29 H4 5.2520 -10.4798 -1.3832 H 1 0.0000 30 H5 7.6230 -9.7920 -1.2772 H 1 0.0000 31 H6 8.6411 -8.5625 -3.1528 H 1 0.0000 32 H7 1.1126 -11.7600 -3.6811 H 1 0.0000 33 H8 1.5797 -14.1367 -4.1908 H 1 0.0000 34 H9 5.1036 -12.9903 -6.3404 H 1 0.0000 35 H10 4.6393 -10.5976 -5.8380 H 1 0.0000 36 H11 4.4512 -15.2042 -6.1180 H 1 0.0000 37 H12 1.3591 -17.3805 -5.5727 H 1 0.0000 38 H13 2.5752 -17.1425 -6.8521 H 1 0.0000 39 H14 1.2869 -15.9379 -6.6120 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 6 11 ar 13 5 12 1 14 1 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 1 24 2 27 1 25 2 28 3 26 1 29 4 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 23 37 1 40 23 38 1 41 23 39 1 @MOLECULE Chembridge-6413136_1_7 39 41 0 0 0 SMALL NO_CHARGES VDW energy = 112.931307 @ATOM 1 S1 2.9812 -9.1545 -5.6426 S.3 1 0.0000 2 C1 4.7080 -8.6550 -5.5600 C.ar 1 0.0000 3 C2 5.6564 -9.1147 -6.5293 C.ar 1 0.0000 4 C3 6.9867 -8.7074 -6.4806 C.ar 1 0.0000 5 C4 7.4192 -7.8587 -5.4549 C.ar 1 0.0000 6 C5 6.5264 -7.4003 -4.4733 C.ar 1 0.0000 7 C6 5.1729 -7.7959 -4.5340 C.ar 1 0.0000 8 C7 4.2740 -7.3299 -3.5599 C.ar 1 0.0000 9 C8 4.7093 -6.4878 -2.5341 C.ar 1 0.0000 10 C9 6.0441 -6.1017 -2.4714 C.ar 1 0.0000 11 C10 6.9476 -6.5524 -3.4358 C.ar 1 0.0000 12 Cl1 9.0582 -7.3772 -5.4008 Cl 1 0.0000 13 O1 2.6370 -9.8640 -4.4620 0.3 1 0.0000 14 C11 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 15 C12 0.7893 -9.7801 -5.7677 C.ar 1 0.0000 16 C13 -0.5612 -10.1102 -5.9253 C.ar 1 0.0000 17 C14 -1.2327 -10.8206 -4.9270 C.ar 1 0.0000 18 C15 -0.5443 -11.2014 -3.7700 C.ar 1 0.0000 19 C16 0.8032 -10.8781 -3.6042 C.ar 1 0.0000 20 N1 -2.4833 -11.1311 -5.0605 N.am 1 0.0000 21 C17 -3.0946 -11.7961 -4.1187 C.2 1 0.0000 22 O2 -3.5971 -11.1968 -3.1696 O.2 1 0.0000 23 C18 -3.1844 -13.2940 -4.1944 C.3 1 0.0000 24 O3 2.1599 -8.0018 -5.7584 O.2 1 0.0000 25 O4 2.7844 -9.9914 -6.7727 O.2 1 0.0000 26 H1 5.3305 -9.7872 -7.3095 H 1 0.0000 27 H2 7.6883 -9.0420 -7.2301 H 1 0.0000 28 H3 3.2376 -7.6261 -3.6048 H 1 0.0000 29 H4 4.0143 -6.1336 -1.7874 H 1 0.0000 30 H5 6.3872 -5.4529 -1.6795 H 1 0.0000 31 H6 7.9818 -6.2455 -3.3809 H 1 0.0000 32 H7 1.3006 -9.2327 -6.5462 H 1 0.0000 33 H8 -1.0891 -9.8165 -6.8202 H 1 0.0000 34 H9 -1.0617 -11.7514 -2.9982 H 1 0.0000 35 H10 1.3424 -11.1742 -2.7161 H 1 0.0000 36 H11 -2.9899 -10.8568 -5.9023 H 1 0.0000 37 H12 -3.7271 -13.6688 -3.3259 H 1 0.0000 38 H13 -2.1798 -13.7175 -4.2067 H 1 0.0000 39 H14 -3.7115 -13.5813 -5.1031 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 6 11 ar 13 5 12 1 14 1 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 1 24 2 27 1 25 2 28 3 26 1 29 4 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 23 37 1 40 23 38 1 41 23 39 1 @MOLECULE Chembridge-6413136_1_8 39 41 0 0 0 SMALL NO_CHARGES VDW energy = 112.973745 @ATOM 1 S1 2.9812 -9.1545 -5.6426 S.3 1 0.0000 2 C1 4.7080 -8.6550 -5.5600 C.ar 1 0.0000 3 C2 5.6607 -9.1316 -6.5169 C.ar 1 0.0000 4 C3 6.9911 -8.7246 -6.4685 C.ar 1 0.0000 5 C4 7.4193 -7.8591 -5.4551 C.ar 1 0.0000 6 C5 6.5222 -7.3836 -4.4857 C.ar 1 0.0000 7 C6 5.1686 -7.7792 -4.5463 C.ar 1 0.0000 8 C7 4.2655 -7.2962 -3.5845 C.ar 1 0.0000 9 C8 4.6965 -6.4375 -2.5709 C.ar 1 0.0000 10 C9 6.0313 -6.0513 -2.5081 C.ar 1 0.0000 11 C10 6.9391 -6.5188 -3.4605 C.ar 1 0.0000 12 Cl1 9.0585 -7.3781 -5.4011 Cl 1 0.0000 13 O1 2.6370 -9.8640 -4.4620 0.3 1 0.0000 14 C11 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 15 C12 0.7893 -9.7801 -5.7677 C.ar 1 0.0000 16 C13 -0.5612 -10.1102 -5.9253 C.ar 1 0.0000 17 C14 -1.2327 -10.8206 -4.9270 C.ar 1 0.0000 18 C15 -0.5443 -11.2014 -3.7700 C.ar 1 0.0000 19 C16 0.8032 -10.8781 -3.6042 C.ar 1 0.0000 20 N1 -2.4833 -11.1311 -5.0605 N.am 1 0.0000 21 C17 -3.1318 -10.7789 -6.1368 C.2 1 0.0000 22 O2 -3.1606 -11.5295 -7.1107 O.2 1 0.0000 23 C18 -3.8434 -9.4565 -6.1856 C.3 1 0.0000 24 O3 2.1599 -8.0018 -5.7584 O.2 1 0.0000 25 O4 2.7844 -9.9914 -6.7727 O.2 1 0.0000 26 H1 5.3380 -9.8168 -7.2873 H 1 0.0000 27 H2 7.6961 -9.0722 -7.2089 H 1 0.0000 28 H3 3.2291 -7.5924 -3.6295 H 1 0.0000 29 H4 3.9981 -6.0702 -1.8336 H 1 0.0000 30 H5 6.3711 -5.3896 -1.7256 H 1 0.0000 31 H6 7.9733 -6.2119 -3.4057 H 1 0.0000 32 H7 1.3006 -9.2327 -6.5462 H 1 0.0000 33 H8 -1.0891 -9.8165 -6.8202 H 1 0.0000 34 H9 -1.0617 -11.7514 -2.9982 H 1 0.0000 35 H10 1.3424 -11.1742 -2.7161 H 1 0.0000 36 H11 -2.9615 -11.6500 -4.3238 H 1 0.0000 37 H12 -4.3243 -9.3395 -7.1573 H 1 0.0000 38 H13 -3.1234 -8.6515 -6.0362 H 1 0.0000 39 H14 -4.5978 -9.4202 -5.4009 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 6 11 ar 13 5 12 1 14 1 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 1 24 2 27 1 25 2 28 3 26 1 29 4 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 23 37 1 40 23 38 1 41 23 39 1 @MOLECULE Chembridge-6413136_1_9 39 41 0 0 0 SMALL NO_CHARGES VDW energy = 113.835235 @ATOM 1 S1 2.9812 -9.1545 -5.6426 S.3 1 0.0000 2 C1 4.7080 -8.6550 -5.5600 C.ar 1 0.0000 3 C2 5.5149 -8.9741 -4.4209 C.ar 1 0.0000 4 C3 6.8576 -8.6105 -4.3685 C.ar 1 0.0000 5 C4 7.4288 -7.8964 -5.4284 C.ar 1 0.0000 6 C5 6.6683 -7.5465 -6.5552 C.ar 1 0.0000 7 C6 5.3122 -7.9330 -6.6185 C.ar 1 0.0000 8 C7 4.5509 -7.5945 -7.7499 C.ar 1 0.0000 9 C8 5.1217 -6.8768 -8.8034 C.ar 1 0.0000 10 C9 6.4566 -6.4918 -8.7391 C.ar 1 0.0000 11 C10 7.2270 -6.8260 -7.6236 C.ar 1 0.0000 12 Cl1 9.0754 -7.4459 -5.3442 Cl 1 0.0000 13 O1 2.6370 -9.8640 -4.4620 0.3 1 0.0000 14 C11 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 15 C12 0.7893 -9.7801 -5.7677 C.ar 1 0.0000 16 C13 -0.5612 -10.1102 -5.9253 C.ar 1 0.0000 17 C14 -1.2327 -10.8206 -4.9270 C.ar 1 0.0000 18 C15 -0.5443 -11.2014 -3.7700 C.ar 1 0.0000 19 C16 0.8032 -10.8781 -3.6042 C.ar 1 0.0000 20 N1 -2.4833 -11.1311 -5.0605 N.am 1 0.0000 21 C17 -3.0946 -11.7961 -4.1187 C.2 1 0.0000 22 O2 -3.5971 -11.1968 -3.1696 O.2 1 0.0000 23 C18 -3.1844 -13.2940 -4.1944 C.3 1 0.0000 24 O3 2.1599 -8.0018 -5.7584 O.2 1 0.0000 25 O4 2.7844 -9.9914 -6.7727 O.2 1 0.0000 26 H1 5.0714 -9.5061 -3.5918 H 1 0.0000 27 H2 7.4628 -8.8764 -3.5145 H 1 0.0000 28 H3 3.5153 -7.8916 -7.8046 H 1 0.0000 29 H4 4.5314 -6.6184 -9.6700 H 1 0.0000 30 H5 6.9029 -5.9348 -9.5493 H 1 0.0000 31 H6 8.2636 -6.5251 -7.5831 H 1 0.0000 32 H7 1.3006 -9.2327 -6.5462 H 1 0.0000 33 H8 -1.0891 -9.8165 -6.8202 H 1 0.0000 34 H9 -1.0617 -11.7514 -2.9982 H 1 0.0000 35 H10 1.3424 -11.1742 -2.7161 H 1 0.0000 36 H11 -2.9899 -10.8568 -5.9023 H 1 0.0000 37 H12 -3.7271 -13.6688 -3.3259 H 1 0.0000 38 H13 -2.1798 -13.7175 -4.2067 H 1 0.0000 39 H14 -3.7115 -13.5813 -5.1031 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 6 11 ar 13 5 12 1 14 1 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 1 24 2 27 1 25 2 28 3 26 1 29 4 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 23 37 1 40 23 38 1 41 23 39 1 @MOLECULE Chembridge-6413136_1_10 39 41 0 0 0 SMALL NO_CHARGES VDW energy = 114.125250 @ATOM 1 S1 2.9812 -9.1545 -5.6426 S.3 1 0.0000 2 C1 4.7080 -8.6550 -5.5600 C.ar 1 0.0000 3 C2 5.5149 -8.9741 -4.4209 C.ar 1 0.0000 4 C3 6.8576 -8.6105 -4.3685 C.ar 1 0.0000 5 C4 7.4288 -7.8964 -5.4284 C.ar 1 0.0000 6 C5 6.6683 -7.5465 -6.5552 C.ar 1 0.0000 7 C6 5.3122 -7.9330 -6.6185 C.ar 1 0.0000 8 C7 4.5509 -7.5945 -7.7499 C.ar 1 0.0000 9 C8 5.1217 -6.8768 -8.8034 C.ar 1 0.0000 10 C9 6.4566 -6.4918 -8.7391 C.ar 1 0.0000 11 C10 7.2270 -6.8260 -7.6236 C.ar 1 0.0000 12 Cl1 9.0754 -7.4459 -5.3442 Cl 1 0.0000 13 O1 2.6370 -9.8640 -4.4620 0.3 1 0.0000 14 C11 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 15 C12 0.7893 -9.7801 -5.7677 C.ar 1 0.0000 16 C13 -0.5612 -10.1102 -5.9253 C.ar 1 0.0000 17 C14 -1.2327 -10.8206 -4.9270 C.ar 1 0.0000 18 C15 -0.5443 -11.2014 -3.7700 C.ar 1 0.0000 19 C16 0.8032 -10.8781 -3.6042 C.ar 1 0.0000 20 N1 -2.4833 -11.1311 -5.0605 N.am 1 0.0000 21 C17 -3.1318 -10.7789 -6.1368 C.2 1 0.0000 22 O2 -3.0260 -11.4462 -7.1645 O.2 1 0.0000 23 C18 -4.0078 -9.5583 -6.1198 C.3 1 0.0000 24 O3 2.1599 -8.0018 -5.7584 O.2 1 0.0000 25 O4 2.7844 -9.9914 -6.7727 O.2 1 0.0000 26 H1 5.0714 -9.5061 -3.5918 H 1 0.0000 27 H2 7.4628 -8.8764 -3.5145 H 1 0.0000 28 H3 3.5153 -7.8916 -7.8046 H 1 0.0000 29 H4 4.5314 -6.6184 -9.6700 H 1 0.0000 30 H5 6.9029 -5.9348 -9.5493 H 1 0.0000 31 H6 8.2636 -6.5251 -7.5831 H 1 0.0000 32 H7 1.3006 -9.2327 -6.5462 H 1 0.0000 33 H8 -1.0891 -9.8165 -6.8202 H 1 0.0000 34 H9 -1.0617 -11.7514 -2.9982 H 1 0.0000 35 H10 1.3424 -11.1742 -2.7161 H 1 0.0000 36 H11 -2.9615 -11.6500 -4.3238 H 1 0.0000 37 H12 -4.4634 -9.4257 -7.1017 H 1 0.0000 38 H13 -3.4052 -8.6828 -5.8767 H 1 0.0000 39 H14 -4.7891 -9.6817 -5.3712 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 6 11 ar 13 5 12 1 14 1 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 1 24 2 27 1 25 2 28 3 26 1 29 4 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 23 37 1 40 23 38 1 41 23 39 1 @MOLECULE Chembridge-6998789_1_1 33 33 0 0 0 SMALL NO_CHARGES VDW energy = 19.238765 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 C1 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 3 C2 0.4911 -9.1576 -4.5979 C.ar 1 0.0000 4 C3 -0.8576 -9.4982 -4.7486 C.ar 1 0.0000 5 C4 -1.2311 -10.8357 -4.9096 C.ar 1 0.0000 6 C5 -0.2460 -11.8289 -4.9201 C.ar 1 0.0000 7 C6 1.1017 -11.4989 -4.7722 C.ar 1 0.0000 8 Cl1 -0.7005 -13.4661 -5.1168 Cl 1 0.0000 9 O1 -2.4044 -11.1452 -5.0393 0.3 1 0.0000 10 C7 -3.1164 -9.9176 -4.9825 C.3 1 0.0000 11 Cl2 0.9334 -7.5167 -4.4079 Cl 1 0.0000 12 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 13 C8 3.3874 -9.9264 -6.8990 C.3 1 0.0000 14 C9 3.2500 -9.1545 -8.2122 C.3 1 0.0000 15 C10 4.5000 -8.3732 -5.4794 C.3 1 0.0000 16 C11 4.2778 -6.8834 -5.2115 C.3 1 0.0000 17 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 18 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 19 H1 -1.6153 -8.7289 -4.7417 H 1 0.0000 20 H2 1.8665 -12.2617 -4.7851 H 1 0.0000 21 H3 -4.1829 -10.1109 -5.0908 H 1 0.0000 22 H4 -2.7803 -9.2655 -5.7888 H 1 0.0000 23 H5 -2.9303 -9.4336 -4.0228 H 1 0.0000 24 H6 2.6211 -10.7003 -6.8507 H 1 0.0000 25 H7 4.3729 -10.3878 -6.8502 H 1 0.0000 26 H8 3.3723 -9.8397 -9.0513 H 1 0.0000 27 H9 4.0163 -8.3806 -8.2605 H 1 0.0000 28 H10 2.2637 -8.6931 -8.2622 H 1 0.0000 29 H11 5.1732 -8.4932 -6.3288 H 1 0.0000 30 H12 4.9418 -8.8392 -4.5983 H 1 0.0000 31 H13 5.2330 -6.4074 -4.9892 H 1 0.0000 32 H14 3.6059 -6.7631 -4.3616 H 1 0.0000 33 H15 3.8360 -6.4174 -6.0925 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 6 8 1 9 5 9 1 10 9 10 1 11 3 11 1 12 1 12 1 13 12 13 1 14 13 14 1 15 12 15 1 16 15 16 1 17 1 17 2 18 1 18 2 19 4 19 1 20 7 20 1 21 10 21 1 22 10 22 1 23 10 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 @MOLECULE Chembridge-6998789_1_2 33 33 0 0 0 SMALL NO_CHARGES VDW energy = 19.454628 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 C1 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 3 C2 0.5074 -9.1518 -4.7451 C.ar 1 0.0000 4 C3 -0.8416 -9.4910 -4.8959 C.ar 1 0.0000 5 C4 -1.2316 -10.8335 -4.9103 C.ar 1 0.0000 6 C5 -0.2626 -11.8332 -4.7744 C.ar 1 0.0000 7 C6 1.0854 -11.5048 -4.6252 C.ar 1 0.0000 8 Cl1 -0.7372 -13.4764 -4.7917 Cl 1 0.0000 9 O1 -2.4054 -11.1414 -5.0386 0.3 1 0.0000 10 C7 -3.0992 -9.9069 -5.1477 C.3 1 0.0000 11 Cl2 0.9702 -7.5056 -4.7352 Cl 1 0.0000 12 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 13 C8 3.3191 -9.9132 -6.9175 C.3 1 0.0000 14 C9 2.3337 -9.4729 -8.0011 C.3 1 0.0000 15 C10 4.5331 -8.4323 -5.5037 C.3 1 0.0000 16 C11 4.7457 -7.2051 -6.3923 C.3 1 0.0000 17 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 18 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 19 H1 -1.5868 -8.7168 -5.0022 H 1 0.0000 20 H2 1.8380 -12.2733 -4.5254 H 1 0.0000 21 H3 -4.1650 -10.0983 -5.2650 H 1 0.0000 22 H4 -2.7296 -9.3583 -6.0142 H 1 0.0000 23 H5 -2.9330 -9.3158 -4.2461 H 1 0.0000 24 H6 3.0787 -10.9275 -6.5983 H 1 0.0000 25 H7 4.3324 -9.8887 -7.3163 H 1 0.0000 26 H8 2.4050 -10.1486 -8.8537 H 1 0.0000 27 H9 2.5740 -8.4587 -8.3203 H 1 0.0000 28 H10 1.3193 -9.4980 -7.6031 H 1 0.0000 29 H11 5.3075 -9.1710 -5.7132 H 1 0.0000 30 H12 4.5885 -8.1365 -4.4559 H 1 0.0000 31 H13 5.7256 -6.7734 -6.1879 H 1 0.0000 32 H14 3.9725 -6.4659 -6.1823 H 1 0.0000 33 H15 4.6903 -7.5008 -7.4401 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 6 8 1 9 5 9 1 10 9 10 1 11 3 11 1 12 1 12 1 13 12 13 1 14 13 14 1 15 12 15 1 16 15 16 1 17 1 17 2 18 1 18 2 19 4 19 1 20 7 20 1 21 10 21 1 22 10 22 1 23 10 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 @MOLECULE Chembridge-6998789_1_3 33 33 0 0 0 SMALL NO_CHARGES VDW energy = 19.897506 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 C1 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 3 C2 0.5166 -9.1552 -4.8143 C.ar 1 0.0000 4 C3 -0.8326 -9.4937 -4.9652 C.ar 1 0.0000 5 C4 -1.2318 -10.8324 -4.9108 C.ar 1 0.0000 6 C5 -0.2719 -11.8291 -4.7060 C.ar 1 0.0000 7 C6 1.0762 -11.5015 -4.5560 C.ar 1 0.0000 8 Cl1 -0.7579 -13.4677 -4.6390 Cl 1 0.0000 9 O1 -2.4059 -11.1396 -5.0384 0.3 1 0.0000 10 C7 -3.0893 -9.9087 -5.2256 C.3 1 0.0000 11 Cl2 0.9908 -7.5139 -4.8891 Cl 1 0.0000 12 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 13 C8 3.3191 -9.9132 -6.9175 C.3 1 0.0000 14 C9 2.8115 -9.2040 -8.1738 C.3 1 0.0000 15 C10 4.5331 -8.4323 -5.5037 C.3 1 0.0000 16 C11 4.3705 -6.9658 -5.0993 C.3 1 0.0000 17 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 18 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 19 H1 -1.5707 -8.7219 -5.1247 H 1 0.0000 20 H2 1.8219 -12.2680 -4.4032 H 1 0.0000 21 H3 -4.1548 -10.0996 -5.3472 H 1 0.0000 22 H4 -2.7039 -9.4114 -6.1158 H 1 0.0000 23 H5 -2.9315 -9.2695 -4.3558 H 1 0.0000 24 H6 2.7125 -10.7995 -6.7305 H 1 0.0000 25 H7 4.3578 -10.2080 -7.0613 H 1 0.0000 26 H8 2.8828 -9.8795 -9.0266 H 1 0.0000 27 H9 3.4182 -8.3177 -8.3608 H 1 0.0000 28 H10 1.7719 -8.9093 -8.0311 H 1 0.0000 29 H11 5.1527 -8.4958 -6.3989 H 1 0.0000 30 H12 5.0108 -8.9823 -4.6927 H 1 0.0000 31 H13 5.3504 -6.5339 -4.8954 H 1 0.0000 32 H14 3.7522 -6.9020 -4.2038 H 1 0.0000 33 H15 3.8927 -6.4157 -5.9104 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 6 8 1 9 5 9 1 10 9 10 1 11 3 11 1 12 1 12 1 13 12 13 1 14 13 14 1 15 12 15 1 16 15 16 1 17 1 17 2 18 1 18 2 19 4 19 1 20 7 20 1 21 10 21 1 22 10 22 1 23 10 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 @MOLECULE Chembridge-6998789_1_4 33 33 0 0 0 SMALL NO_CHARGES VDW energy = 20.863685 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 C1 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 3 C2 0.4975 -9.1530 -4.6610 C.ar 1 0.0000 4 C3 -0.8513 -9.4930 -4.8117 C.ar 1 0.0000 5 C4 -1.2313 -10.8348 -4.9099 C.ar 1 0.0000 6 C5 -0.2526 -11.8329 -4.8577 C.ar 1 0.0000 7 C6 1.0952 -11.5036 -4.7092 C.ar 1 0.0000 8 Cl1 -0.7151 -13.4753 -4.9775 Cl 1 0.0000 9 O1 -2.4048 -11.1436 -5.0390 0.3 1 0.0000 10 C7 -3.1096 -9.9106 -5.0532 C.3 1 0.0000 11 Cl2 0.9480 -7.5072 -4.5481 Cl 1 0.0000 12 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 13 C8 3.3646 -9.9224 -6.9054 C.3 1 0.0000 14 C9 2.9584 -9.2062 -8.1943 C.3 1 0.0000 15 C10 4.5114 -8.3928 -5.4873 C.3 1 0.0000 16 C11 4.4582 -6.9066 -5.8466 C.3 1 0.0000 17 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 18 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 19 H1 -1.6040 -8.7199 -4.8532 H 1 0.0000 20 H2 1.8553 -12.2705 -4.6739 H 1 0.0000 21 H3 -4.1759 -10.1029 -5.1653 H 1 0.0000 22 H4 -2.7592 -9.3019 -5.8869 H 1 0.0000 23 H5 -2.9325 -9.3799 -4.1167 H 1 0.0000 24 H6 2.7218 -10.7896 -6.7537 H 1 0.0000 25 H7 4.4013 -10.2478 -6.9819 H 1 0.0000 26 H8 3.0637 -9.8885 -9.0381 H 1 0.0000 27 H9 3.6013 -8.3389 -8.3460 H 1 0.0000 28 H10 1.9209 -8.8808 -8.1189 H 1 0.0000 29 H11 5.2893 -8.8812 -6.0752 H 1 0.0000 30 H12 4.7365 -8.5026 -4.4262 H 1 0.0000 31 H13 5.4220 -6.4454 -5.6301 H 1 0.0000 32 H14 3.6816 -6.4179 -5.2582 H 1 0.0000 33 H15 4.2331 -6.7969 -6.9077 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 6 8 1 9 5 9 1 10 9 10 1 11 3 11 1 12 1 12 1 13 12 13 1 14 13 14 1 15 12 15 1 16 15 16 1 17 1 17 2 18 1 18 2 19 4 19 1 20 7 20 1 21 10 21 1 22 10 22 1 23 10 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 @MOLECULE Chembridge-6998789_1_5 33 33 0 0 0 SMALL NO_CHARGES VDW energy = 24.374502 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 C1 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 3 C2 1.1105 -11.1885 -5.4816 C.ar 1 0.0000 4 C3 -0.2376 -11.5211 -5.6538 C.ar 1 0.0000 5 C4 -1.2275 -10.8319 -4.9472 C.ar 1 0.0000 6 C5 -0.8590 -9.8093 -4.0667 C.ar 1 0.0000 7 C6 0.4829 -9.4714 -3.8871 C.ar 1 0.0000 8 Cl1 -2.0684 -8.9645 -3.2011 Cl 1 0.0000 9 O1 -2.4067 -11.1113 -5.0912 0.3 1 0.0000 10 C7 -2.4203 -12.1707 -6.0371 C.3 1 0.0000 11 Cl2 2.3108 -12.0444 -6.3483 Cl 1 0.0000 12 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 13 C8 4.6747 -8.8820 -5.7330 C.3 1 0.0000 14 C9 5.3095 -9.9782 -6.5900 C.3 1 0.0000 15 C10 2.6187 -7.6835 -5.7807 C.3 1 0.0000 16 C11 1.7640 -7.5150 -7.0384 C.3 1 0.0000 17 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 18 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 19 H1 -0.5184 -12.3122 -6.3331 H 1 0.0000 20 H2 0.7729 -8.6862 -3.2042 H 1 0.0000 21 H3 -3.4483 -12.4792 -6.2223 H 1 0.0000 22 H4 -1.8512 -13.0141 -5.6456 H 1 0.0000 23 H5 -1.9692 -11.8303 -6.9702 H 1 0.0000 24 H6 5.0167 -8.9826 -4.7028 H 1 0.0000 25 H7 4.9654 -7.9055 -6.1183 H 1 0.0000 26 H8 6.3950 -9.8829 -6.5567 H 1 0.0000 27 H9 4.9675 -9.8776 -7.6202 H 1 0.0000 28 H10 5.0197 -10.9557 -6.2046 H 1 0.0000 29 H11 3.4034 -6.9261 -5.7705 H 1 0.0000 30 H12 1.9915 -7.5674 -4.8966 H 1 0.0000 31 H13 1.3125 -6.5227 -7.0411 H 1 0.0000 32 H14 0.9788 -8.2710 -7.0483 H 1 0.0000 33 H15 2.3912 -7.6311 -7.9226 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 6 8 1 9 5 9 1 10 9 10 1 11 3 11 1 12 1 12 1 13 12 13 1 14 13 14 1 15 12 15 1 16 15 16 1 17 1 17 2 18 1 18 2 19 4 19 1 20 7 20 1 21 10 21 1 22 10 22 1 23 10 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 @MOLECULE Chembridge-6998789_1_6 33 33 0 0 0 SMALL NO_CHARGES VDW energy = 24.391332 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 C1 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 3 C2 0.5427 -9.1795 -4.9798 C.ar 1 0.0000 4 C3 -0.8068 -9.5164 -5.1311 C.ar 1 0.0000 5 C4 -1.2323 -10.8300 -4.9121 C.ar 1 0.0000 6 C5 -0.2981 -11.8034 -4.5424 C.ar 1 0.0000 7 C6 1.0502 -11.4774 -4.3907 C.ar 1 0.0000 8 Cl1 -0.8162 -13.4113 -4.2739 Cl 1 0.0000 9 O1 -2.4070 -11.1352 -5.0385 0.3 1 0.0000 10 C7 -3.0611 -9.9312 -5.4123 C.3 1 0.0000 11 Cl2 1.0494 -7.5699 -5.2568 Cl 1 0.0000 12 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 13 C8 3.3191 -9.9132 -6.9175 C.3 1 0.0000 14 C9 3.0808 -9.1303 -8.2095 C.3 1 0.0000 15 C10 4.5331 -8.4323 -5.5037 C.3 1 0.0000 16 C11 4.3601 -7.0708 -4.8277 C.3 1 0.0000 17 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 18 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 19 H1 -1.5250 -8.7629 -5.4181 H 1 0.0000 20 H2 1.7762 -12.2267 -4.1107 H 1 0.0000 21 H3 -4.1253 -10.1218 -5.5445 H 1 0.0000 22 H4 -2.6376 -9.5633 -6.3471 H 1 0.0000 23 H5 -2.9200 -9.1833 -4.6308 H 1 0.0000 24 H6 2.5673 -10.6971 -6.8239 H 1 0.0000 25 H7 4.3110 -10.3626 -6.9428 H 1 0.0000 26 H8 3.1520 -9.8057 -9.0623 H 1 0.0000 27 H9 3.8326 -8.3464 -8.3031 H 1 0.0000 28 H10 2.0881 -8.6809 -8.1854 H 1 0.0000 29 H11 5.0778 -8.3064 -6.4401 H 1 0.0000 30 H12 5.0931 -9.0967 -4.8453 H 1 0.0000 31 H13 5.3400 -6.6388 -4.6237 H 1 0.0000 32 H14 3.8168 -7.1964 -3.8910 H 1 0.0000 33 H15 3.8001 -6.4063 -5.4861 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 6 8 1 9 5 9 1 10 9 10 1 11 3 11 1 12 1 12 1 13 12 13 1 14 13 14 1 15 12 15 1 16 15 16 1 17 1 17 2 18 1 18 2 19 4 19 1 20 7 20 1 21 10 21 1 22 10 22 1 23 10 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 @MOLECULE Chembridge-6998789_1_7 33 33 0 0 0 SMALL NO_CHARGES VDW energy = 25.275253 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 C1 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 3 C2 1.0968 -11.0841 -5.5859 C.ar 1 0.0000 4 C3 -0.2517 -11.4157 -5.7571 C.ar 1 0.0000 5 C4 -1.2282 -10.8298 -4.9462 C.ar 1 0.0000 6 C5 -0.8457 -9.9116 -3.9625 C.ar 1 0.0000 7 C6 0.4967 -9.5759 -3.7831 C.ar 1 0.0000 8 Cl1 -2.0386 -9.1934 -2.9691 Cl 1 0.0000 9 O1 -2.4076 -11.1092 -5.0879 0.3 1 0.0000 10 C7 -2.4368 -12.0505 -6.1511 C.3 1 0.0000 11 Cl2 2.2806 -11.8133 -6.5813 Cl 1 0.0000 12 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 13 C8 4.5437 -8.4519 -5.5121 C.3 1 0.0000 14 C9 5.5928 -9.2205 -6.3167 C.3 1 0.0000 15 C10 2.2884 -7.9293 -6.0659 C.3 1 0.0000 16 C11 2.6259 -7.3115 -7.4243 C.3 1 0.0000 17 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 18 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 19 H1 -0.5433 -12.1260 -6.5163 H 1 0.0000 20 H2 0.7976 -8.8715 -3.0212 H 1 0.0000 21 H3 -3.4661 -12.3515 -6.3415 H 1 0.0000 22 H4 -1.8457 -12.9248 -5.8780 H 1 0.0000 23 H5 -2.0186 -11.5961 -7.0503 H 1 0.0000 24 H6 4.7671 -8.5375 -4.4485 H 1 0.0000 25 H7 4.5598 -7.4023 -5.8031 H 1 0.0000 26 H8 6.5805 -8.8037 -6.1183 H 1 0.0000 27 H9 5.3694 -9.1349 -7.3803 H 1 0.0000 28 H10 5.5779 -10.2708 -6.0256 H 1 0.0000 29 H11 2.3639 -7.1659 -5.2907 H 1 0.0000 30 H12 1.2723 -8.3238 -6.0881 H 1 0.0000 31 H13 1.9270 -6.5031 -7.6399 H 1 0.0000 32 H14 2.5493 -8.0740 -8.1995 H 1 0.0000 33 H15 3.6420 -6.9170 -7.4020 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 6 8 1 9 5 9 1 10 9 10 1 11 3 11 1 12 1 12 1 13 12 13 1 14 13 14 1 15 12 15 1 16 15 16 1 17 1 17 2 18 1 18 2 19 4 19 1 20 7 20 1 21 10 21 1 22 10 22 1 23 10 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 @MOLECULE Chembridge-6998789_1_8 33 33 0 0 0 SMALL NO_CHARGES VDW energy = 25.690953 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 C1 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 3 C2 0.4768 -9.1906 -4.4109 C.ar 1 0.0000 4 C3 -0.8714 -9.5331 -4.5618 C.ar 1 0.0000 5 C4 -1.2304 -10.8388 -4.9091 C.ar 1 0.0000 6 C5 -0.2314 -11.7981 -5.1055 C.ar 1 0.0000 7 C6 1.1158 -11.4657 -4.9589 C.ar 1 0.0000 8 Cl1 -0.6682 -13.3963 -5.5304 Cl 1 0.0000 9 O1 -2.4030 -11.1499 -5.0409 0.3 1 0.0000 10 C7 -3.1310 -9.9600 -4.7734 C.3 1 0.0000 11 Cl2 0.9011 -7.5880 -3.9916 Cl 1 0.0000 12 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 13 C8 3.4784 -9.9390 -6.8713 C.3 1 0.0000 14 C9 2.6514 -9.5297 -8.0911 C.3 1 0.0000 15 C10 4.4511 -8.2962 -5.4498 C.3 1 0.0000 16 C11 4.1297 -6.8258 -5.1752 C.3 1 0.0000 17 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 18 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 19 H1 -1.6399 -8.7896 -4.4110 H 1 0.0000 20 H2 1.8912 -12.2016 -5.1149 H 1 0.0000 21 H3 -4.1978 -10.1573 -4.8704 H 1 0.0000 22 H4 -2.8369 -9.1872 -5.4837 H 1 0.0000 23 H5 -2.9146 -9.6220 -3.7590 H 1 0.0000 24 H6 3.1986 -10.9469 -6.5644 H 1 0.0000 25 H7 4.5371 -9.9179 -7.1265 H 1 0.0000 26 H8 2.8419 -10.2247 -8.9092 H 1 0.0000 27 H9 2.9312 -8.5218 -8.3980 H 1 0.0000 28 H10 1.5918 -9.5513 -7.8368 H 1 0.0000 29 H11 5.1466 -8.3659 -6.2869 H 1 0.0000 30 H12 4.9048 -8.7408 -4.5638 H 1 0.0000 31 H13 5.0484 -6.2922 -4.9309 H 1 0.0000 32 H14 3.4355 -6.7557 -4.3377 H 1 0.0000 33 H15 3.6760 -6.3812 -6.0612 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 6 8 1 9 5 9 1 10 9 10 1 11 3 11 1 12 1 12 1 13 12 13 1 14 13 14 1 15 12 15 1 16 15 16 1 17 1 17 2 18 1 18 2 19 4 19 1 20 7 20 1 21 10 21 1 22 10 22 1 23 10 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 @MOLECULE Chembridge-6998789_1_9 33 33 0 0 0 SMALL NO_CHARGES VDW energy = 25.719550 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 C1 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 3 C2 0.5166 -9.1552 -4.8143 C.ar 1 0.0000 4 C3 -0.8326 -9.4937 -4.9652 C.ar 1 0.0000 5 C4 -1.2318 -10.8324 -4.9108 C.ar 1 0.0000 6 C5 -0.2719 -11.8291 -4.7060 C.ar 1 0.0000 7 C6 1.0762 -11.5015 -4.5560 C.ar 1 0.0000 8 Cl1 -0.7579 -13.4677 -4.6390 Cl 1 0.0000 9 O1 -2.4059 -11.1396 -5.0384 0.3 1 0.0000 10 C7 -3.0893 -9.9087 -5.2256 C.3 1 0.0000 11 Cl2 0.9908 -7.5139 -4.8891 Cl 1 0.0000 12 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 13 C8 3.4557 -9.9364 -6.8786 C.3 1 0.0000 14 C9 2.1765 -10.0776 -7.7049 C.3 1 0.0000 15 C10 4.4638 -8.3152 -5.4569 C.3 1 0.0000 16 C11 4.1481 -6.8889 -5.0026 C.3 1 0.0000 17 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 18 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 19 H1 -1.5707 -8.7219 -5.1247 H 1 0.0000 20 H2 1.8219 -12.2680 -4.4032 H 1 0.0000 21 H3 -4.1548 -10.0996 -5.3472 H 1 0.0000 22 H4 -2.7039 -9.4114 -6.1158 H 1 0.0000 23 H5 -2.9315 -9.2695 -4.3558 H 1 0.0000 24 H6 3.7398 -10.9103 -6.4797 H 1 0.0000 25 H7 4.2565 -9.5554 -7.5110 H 1 0.0000 26 H8 2.3501 -10.7707 -8.5283 H 1 0.0000 27 H9 1.8923 -9.1036 -8.1038 H 1 0.0000 28 H10 1.3747 -10.4595 -7.0730 H 1 0.0000 29 H11 5.1011 -8.2823 -6.3412 H 1 0.0000 30 H12 4.9813 -8.8455 -4.6570 H 1 0.0000 31 H13 5.0763 -6.3694 -4.7636 H 1 0.0000 32 H14 3.5122 -6.9214 -4.1178 H 1 0.0000 33 H15 3.6307 -6.3586 -5.8024 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 6 8 1 9 5 9 1 10 9 10 1 11 3 11 1 12 1 12 1 13 12 13 1 14 13 14 1 15 12 15 1 16 15 16 1 17 1 17 2 18 1 18 2 19 4 19 1 20 7 20 1 21 10 21 1 22 10 22 1 23 10 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 @MOLECULE Chembridge-6998789_1_10 33 33 0 0 0 SMALL NO_CHARGES VDW energy = 26.541188 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 C1 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 3 C2 0.5166 -9.1552 -4.8143 C.ar 1 0.0000 4 C3 -0.8326 -9.4937 -4.9652 C.ar 1 0.0000 5 C4 -1.2318 -10.8324 -4.9108 C.ar 1 0.0000 6 C5 -0.2719 -11.8291 -4.7060 C.ar 1 0.0000 7 C6 1.0762 -11.5015 -4.5560 C.ar 1 0.0000 8 Cl1 -0.7579 -13.4677 -4.6390 Cl 1 0.0000 9 O1 -2.4059 -11.1396 -5.0384 0.3 1 0.0000 10 C7 -3.0893 -9.9087 -5.2256 C.3 1 0.0000 11 Cl2 0.9908 -7.5139 -4.8891 Cl 1 0.0000 12 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 13 C8 3.0493 -9.8295 -6.9703 C.3 1 0.0000 14 C9 2.9193 -8.9242 -8.1961 C.3 1 0.0000 15 C10 4.6330 -8.6758 -5.6187 C.3 1 0.0000 16 C11 4.7731 -7.4934 -4.6580 C.3 1 0.0000 17 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 18 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 19 H1 -1.5707 -8.7219 -5.1247 H 1 0.0000 20 H2 1.8219 -12.2680 -4.4032 H 1 0.0000 21 H3 -4.1548 -10.0996 -5.3472 H 1 0.0000 22 H4 -2.7039 -9.4114 -6.1158 H 1 0.0000 23 H5 -2.9315 -9.2695 -4.3558 H 1 0.0000 24 H6 2.1477 -10.4336 -6.8676 H 1 0.0000 25 H7 3.9123 -10.4831 -7.0913 H 1 0.0000 26 H8 2.7889 -9.5369 -9.0884 H 1 0.0000 27 H9 3.8210 -8.3202 -8.2989 H 1 0.0000 28 H10 2.0555 -8.2704 -8.0763 H 1 0.0000 29 H11 5.0546 -8.4082 -6.5882 H 1 0.0000 30 H12 5.1675 -9.5366 -5.2163 H 1 0.0000 31 H13 5.8276 -7.2435 -4.5401 H 1 0.0000 32 H14 4.3529 -7.7610 -3.6885 H 1 0.0000 33 H15 4.2386 -6.6326 -5.0604 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 6 8 1 9 5 9 1 10 9 10 1 11 3 11 1 12 1 12 1 13 12 13 1 14 13 14 1 15 12 15 1 16 15 16 1 17 1 17 2 18 1 18 2 19 4 19 1 20 7 20 1 21 10 21 1 22 10 22 1 23 10 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 @MOLECULE Ambinter-BESP0000395_1_1 43 44 0 0 0 SMALL NO_CHARGES VDW energy = 63.982710 @ATOM 1 C1 3.7544 -11.1140 -4.5482 C.2 1 0.0000 2 C2 3.3840 -11.5460 -3.1580 C.ar 1 0.0000 3 C3 4.0357 -12.6382 -2.5242 C.ar 1 0.0000 4 C4 3.6814 -13.0473 -1.2339 C.ar 1 0.0000 5 C5 2.6708 -12.3799 -0.5368 C.ar 1 0.0000 6 C6 2.0186 -11.2967 -1.1372 C.ar 1 0.0000 7 C7 2.3667 -10.8802 -2.4224 C.ar 1 0.0000 8 I1 5.5454 -13.6407 -3.5455 I 1 0.0000 9 O1 3.5910 -11.8820 -5.4950 0.3 1 0.0000 10 C8 3.1526 -11.0580 -6.5650 C.3 1 0.0000 11 C9 3.2717 -11.8252 -7.8826 C.3 1 0.0000 12 N1 4.4469 -11.3619 -8.6115 N.4 1 0.0000 13 C10 5.6340 -12.0322 -8.0949 C.3 1 0.0000 14 C11 6.8079 -11.1179 -8.2048 C.ar 1 0.0000 15 C12 7.6601 -11.2165 -9.3076 C.ar 1 0.0000 16 C13 8.7683 -10.3691 -9.4036 C.ar 1 0.0000 17 C14 9.0187 -9.4238 -8.4066 C.ar 1 0.0000 18 C15 8.1545 -9.3307 -7.3106 C.ar 1 0.0000 19 C16 7.0448 -10.1728 -7.2072 C.ar 1 0.0000 20 C17 4.2920 -11.6720 -10.0273 C.3 1 0.0000 21 C18 1.6920 -10.6600 -6.3369 C.3 1 0.0000 22 O2 4.2210 -9.9921 -4.7396 O.2 1 0.0000 23 H1 4.1889 -13.8816 -0.7724 H 1 0.0000 24 H2 2.3883 -12.6901 0.4582 H 1 0.0000 25 H3 1.2382 -10.7783 -0.5994 H 1 0.0000 26 H4 1.8533 -10.0376 -2.8616 H 1 0.0000 27 H5 3.7695 -10.1610 -6.6094 H 1 0.0000 28 H6 3.3700 -12.8909 -7.6770 H 1 0.0000 29 H7 2.3802 -11.6515 -8.4852 H 1 0.0000 30 H8 4.5463 -10.3556 -8.4916 H 1 0.0000 31 H9 5.4759 -12.2977 -7.0496 H 1 0.0000 32 H10 5.8211 -12.9354 -8.6751 H 1 0.0000 33 H11 7.4723 -11.9426 -10.0865 H 1 0.0000 34 H12 9.4332 -10.4420 -10.2529 H 1 0.0000 35 H13 9.8714 -8.7647 -8.4708 H 1 0.0000 36 H14 8.3457 -8.5997 -6.5411 H 1 0.0000 37 H15 6.3693 -10.1009 -6.3671 H 1 0.0000 38 H16 5.1705 -11.3255 -10.5744 H 1 0.0000 39 H17 3.4048 -11.1714 -10.4149 H 1 0.0000 40 H18 4.1867 -12.7481 -10.1558 H 1 0.0000 41 H19 1.3550 -10.0273 -7.1578 H 1 0.0000 42 H20 1.6068 -10.1130 -5.3979 H 1 0.0000 43 H21 1.0744 -11.5576 -6.2924 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 3 8 1 9 1 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 12 20 1 22 10 21 1 23 1 22 2 24 4 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 @MOLECULE Ambinter-BESP0000395_1_2 43 44 0 0 0 SMALL NO_CHARGES VDW energy = 68.588416 @ATOM 1 C1 3.7544 -11.1140 -4.5482 C.2 1 0.0000 2 C2 3.3840 -11.5460 -3.1580 C.ar 1 0.0000 3 C3 2.5751 -10.7312 -2.3206 C.ar 1 0.0000 4 C4 2.2409 -11.1292 -1.0216 C.ar 1 0.0000 5 C5 2.6997 -12.3502 -0.5199 C.ar 1 0.0000 6 C6 3.4923 -13.1735 -1.3278 C.ar 1 0.0000 7 C7 3.8287 -12.7860 -2.6251 C.ar 1 0.0000 8 I1 1.8799 -8.9123 -3.0526 I 1 0.0000 9 O1 3.5910 -11.8820 -5.4950 0.3 1 0.0000 10 C8 3.0406 -11.0790 -6.5286 C.3 1 0.0000 11 C9 3.4012 -11.6788 -7.8884 C.3 1 0.0000 12 N1 4.8461 -11.8566 -7.9747 N.4 1 0.0000 13 C10 5.1580 -12.7742 -9.0640 C.3 1 0.0000 14 C11 5.0189 -14.1800 -8.5840 C.ar 1 0.0000 15 C12 4.0588 -15.0154 -9.1604 C.ar 1 0.0000 16 C13 3.9187 -16.3287 -8.7008 C.ar 1 0.0000 17 C14 4.7389 -16.8060 -7.6762 C.ar 1 0.0000 18 C15 5.7007 -15.9617 -7.1117 C.ar 1 0.0000 19 C16 5.8477 -14.6486 -7.5651 C.ar 1 0.0000 20 C17 5.4783 -10.5682 -8.2296 C.3 1 0.0000 21 C18 1.5177 -11.0303 -6.3804 C.3 1 0.0000 22 O2 4.2210 -9.9921 -4.7396 O.2 1 0.0000 23 H1 1.6264 -10.4928 -0.4020 H 1 0.0000 24 H2 2.4495 -12.6646 0.4825 H 1 0.0000 25 H3 3.8466 -14.1185 -0.9425 H 1 0.0000 26 H4 4.4362 -13.4417 -3.2314 H 1 0.0000 27 H5 3.4436 -10.0692 -6.4581 H 1 0.0000 28 H6 2.9099 -12.6448 -8.0033 H 1 0.0000 29 H7 3.0712 -11.0063 -8.6803 H 1 0.0000 30 H8 5.1943 -12.2399 -7.0980 H 1 0.0000 31 H9 4.4707 -12.6025 -9.8922 H 1 0.0000 32 H10 6.1808 -12.6039 -9.3990 H 1 0.0000 33 H11 3.4217 -14.6562 -9.9568 H 1 0.0000 34 H12 3.1759 -16.9796 -9.1406 H 1 0.0000 35 H13 4.6392 -17.8181 -7.3139 H 1 0.0000 36 H14 6.3360 -16.3298 -6.3217 H 1 0.0000 37 H15 6.5937 -13.9938 -7.1385 H 1 0.0000 38 H16 6.5598 -10.6994 -8.2941 H 1 0.0000 39 H17 5.2459 -9.8812 -7.4160 H 1 0.0000 40 H18 5.1067 -10.1585 -9.1676 H 1 0.0000 41 H19 1.0945 -10.4139 -7.1734 H 1 0.0000 42 H20 1.2603 -10.6026 -5.4113 H 1 0.0000 43 H21 1.1140 -12.0408 -6.4508 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 3 8 1 9 1 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 12 20 1 22 10 21 1 23 1 22 2 24 4 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 @MOLECULE Ambinter-BESP0000395_1_3 43 44 0 0 0 SMALL NO_CHARGES VDW energy = 69.787328 @ATOM 1 C1 3.7544 -11.1140 -4.5482 C.2 1 0.0000 2 C2 3.3840 -11.5460 -3.1580 C.ar 1 0.0000 3 C3 4.3652 -11.6815 -2.1391 C.ar 1 0.0000 4 C4 4.0207 -12.0958 -0.8478 C.ar 1 0.0000 5 C5 2.6900 -12.3843 -0.5330 C.ar 1 0.0000 6 C6 1.7042 -12.2517 -1.5177 C.ar 1 0.0000 7 C7 2.0381 -11.8371 -2.8073 C.ar 1 0.0000 8 I1 6.3504 -11.2523 -2.5888 I 1 0.0000 9 O1 3.5910 -11.8820 -5.4950 0.3 1 0.0000 10 C8 3.5741 -11.0492 -6.6449 C.3 1 0.0000 11 C9 3.8242 -11.8966 -7.8932 C.3 1 0.0000 12 N1 4.9890 -12.7475 -7.6790 N.4 1 0.0000 13 C10 4.9580 -13.8592 -8.6218 C.3 1 0.0000 14 C11 4.2189 -15.0043 -8.0150 C.ar 1 0.0000 15 C12 4.8231 -15.7613 -7.0080 C.ar 1 0.0000 16 C13 4.1360 -16.8434 -6.4491 C.ar 1 0.0000 17 C14 2.8495 -17.1620 -6.8892 C.ar 1 0.0000 18 C15 2.2529 -16.3925 -7.8936 C.ar 1 0.0000 19 C16 2.9320 -15.3096 -8.4569 C.ar 1 0.0000 20 C17 6.2031 -11.9682 -7.8875 C.3 1 0.0000 21 C18 2.2098 -10.3641 -6.7585 C.3 1 0.0000 22 O2 4.2210 -9.9921 -4.7396 O.2 1 0.0000 23 H1 4.7835 -12.1939 -0.0896 H 1 0.0000 24 H2 2.4148 -12.7075 0.4599 H 1 0.0000 25 H3 0.6747 -12.4726 -1.2760 H 1 0.0000 26 H4 1.2584 -11.7361 -3.5479 H 1 0.0000 27 H5 4.3530 -10.2924 -6.5570 H 1 0.0000 28 H6 2.9523 -12.5195 -8.0923 H 1 0.0000 29 H7 4.0059 -11.2418 -8.7455 H 1 0.0000 30 H8 4.9752 -13.1093 -6.7273 H 1 0.0000 31 H9 4.4561 -13.5458 -9.5372 H 1 0.0000 32 H10 5.9777 -14.1662 -8.8531 H 1 0.0000 33 H11 5.8173 -15.5201 -6.6579 H 1 0.0000 34 H12 4.5988 -17.4350 -5.6715 H 1 0.0000 35 H13 2.3101 -17.9953 -6.4646 H 1 0.0000 36 H14 1.2587 -16.6365 -8.2328 H 1 0.0000 37 H15 2.4740 -14.7067 -9.2276 H 1 0.0000 38 H16 7.0759 -12.6034 -7.7272 H 1 0.0000 39 H17 6.2275 -11.1367 -7.1832 H 1 0.0000 40 H18 6.2185 -11.5819 -8.9055 H 1 0.0000 41 H19 2.1963 -9.7245 -7.6408 H 1 0.0000 42 H20 2.0314 -9.7598 -5.8690 H 1 0.0000 43 H21 1.4301 -11.1213 -6.8463 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 3 8 1 9 1 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 12 20 1 22 10 21 1 23 1 22 2 24 4 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 @MOLECULE Ambinter-BESP0000395_1_4 43 44 0 0 0 SMALL NO_CHARGES VDW energy = 69.808899 @ATOM 1 C1 3.7544 -11.1140 -4.5482 C.2 1 0.0000 2 C2 3.3840 -11.5460 -3.1580 C.ar 1 0.0000 3 C3 4.0779 -12.5972 -2.5002 C.ar 1 0.0000 4 C4 3.7241 -13.0069 -1.2100 C.ar 1 0.0000 5 C5 2.6717 -12.3806 -0.5368 C.ar 1 0.0000 6 C6 1.9773 -11.3380 -1.1610 C.ar 1 0.0000 7 C7 2.3245 -10.9212 -2.4464 C.ar 1 0.0000 8 I1 5.6498 -13.5381 -3.4858 I 1 0.0000 9 O1 3.5910 -11.8820 -5.4950 0.3 1 0.0000 10 C8 3.3142 -11.0420 -6.6058 C.3 1 0.0000 11 C9 3.4350 -11.8491 -7.8993 C.3 1 0.0000 12 N1 3.9270 -10.9866 -8.9674 N.4 1 0.0000 13 C10 5.2307 -11.4627 -9.4141 C.3 1 0.0000 14 C11 6.2486 -11.1851 -8.3592 C.ar 1 0.0000 15 C12 6.6512 -9.8694 -8.1162 C.ar 1 0.0000 16 C13 7.6157 -9.6105 -7.1374 C.ar 1 0.0000 17 C14 8.1687 -10.6602 -6.4006 C.ar 1 0.0000 18 C15 7.7526 -11.9724 -6.6490 C.ar 1 0.0000 19 C16 6.7893 -12.2398 -7.6246 C.ar 1 0.0000 20 C17 2.9907 -11.0168 -10.0843 C.3 1 0.0000 21 C18 1.8934 -10.4854 -6.4829 C.3 1 0.0000 22 O2 4.2210 -9.9921 -4.7396 O.2 1 0.0000 23 H1 4.2641 -13.8097 -0.7301 H 1 0.0000 24 H2 2.3893 -12.6917 0.4580 H 1 0.0000 25 H3 1.1645 -10.8513 -0.6417 H 1 0.0000 26 H4 1.7778 -10.1101 -2.9042 H 1 0.0000 27 H5 4.0258 -10.2172 -6.6241 H 1 0.0000 28 H6 4.1308 -12.6746 -7.7509 H 1 0.0000 29 H7 2.4564 -12.2429 -8.1736 H 1 0.0000 30 H8 4.0144 -10.0330 -8.6213 H 1 0.0000 31 H9 5.1820 -12.5356 -9.5998 H 1 0.0000 32 H10 5.5091 -10.9469 -10.3327 H 1 0.0000 33 H11 6.2259 -9.0497 -8.6787 H 1 0.0000 34 H12 7.9337 -8.5951 -6.9462 H 1 0.0000 35 H13 8.9140 -10.4715 -5.6426 H 1 0.0000 36 H14 8.1776 -12.7835 -6.0793 H 1 0.0000 37 H15 6.4581 -13.2502 -7.8160 H 1 0.0000 38 H16 3.3572 -10.3715 -10.8845 H 1 0.0000 39 H17 2.0156 -10.6611 -9.7517 H 1 0.0000 40 H18 2.8979 -12.0364 -10.4552 H 1 0.0000 41 H19 1.6804 -9.8403 -7.3351 H 1 0.0000 42 H20 1.8071 -9.9099 -5.5611 H 1 0.0000 43 H21 1.1810 -11.3107 -6.4645 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 3 8 1 9 1 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 12 20 1 22 10 21 1 23 1 22 2 24 4 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 @MOLECULE Ambinter-BESP0000395_1_5 43 44 0 0 0 SMALL NO_CHARGES VDW energy = 70.510828 @ATOM 1 C1 3.7544 -11.1140 -4.5482 C.2 1 0.0000 2 C2 3.3840 -11.5460 -3.1580 C.ar 1 0.0000 3 C3 4.0500 -12.6248 -2.5162 C.ar 1 0.0000 4 C4 3.6959 -13.0341 -1.2259 C.ar 1 0.0000 5 C5 2.6711 -12.3801 -0.5368 C.ar 1 0.0000 6 C6 2.0046 -11.3102 -1.1451 C.ar 1 0.0000 7 C7 2.3524 -10.8936 -2.4304 C.ar 1 0.0000 8 I1 5.5808 -13.6071 -3.5256 I 1 0.0000 9 O1 3.5910 -11.8820 -5.4950 0.3 1 0.0000 10 C8 2.7888 -11.1611 -6.4185 C.3 1 0.0000 11 C9 2.7660 -11.8973 -7.7589 C.3 1 0.0000 12 N1 2.8665 -10.9315 -8.8469 N.4 1 0.0000 13 C10 3.2919 -11.6132 -10.0635 C.3 1 0.0000 14 C11 4.7818 -11.6049 -10.1421 C.ar 1 0.0000 15 C12 5.4471 -10.4386 -10.5286 C.ar 1 0.0000 16 C13 6.8427 -10.4348 -10.6161 C.ar 1 0.0000 17 C14 7.5691 -11.5880 -10.3118 C.ar 1 0.0000 18 C15 6.8917 -12.7475 -9.9199 C.ar 1 0.0000 19 C16 5.4978 -12.7598 -9.8294 C.ar 1 0.0000 20 C17 1.5652 -10.3128 -9.0672 C.3 1 0.0000 21 C18 1.3623 -11.0473 -5.8749 C.3 1 0.0000 22 O2 4.2210 -9.9921 -4.7396 O.2 1 0.0000 23 H1 4.2145 -13.8581 -0.7583 H 1 0.0000 24 H2 2.3886 -12.6907 0.4582 H 1 0.0000 25 H3 1.2132 -10.8022 -0.6134 H 1 0.0000 26 H4 1.8277 -10.0613 -2.8758 H 1 0.0000 27 H5 3.2035 -10.1634 -6.5587 H 1 0.0000 28 H6 3.6066 -12.5891 -7.8098 H 1 0.0000 29 H7 1.8323 -12.4519 -7.8521 H 1 0.0000 30 H8 3.5480 -10.2151 -8.6036 H 1 0.0000 31 H9 2.9339 -12.6426 -10.0476 H 1 0.0000 32 H10 2.8791 -11.0980 -10.9303 H 1 0.0000 33 H11 4.8936 -9.5396 -10.7625 H 1 0.0000 34 H12 7.3635 -9.5365 -10.9172 H 1 0.0000 35 H13 8.6468 -11.5960 -10.3761 H 1 0.0000 36 H14 7.4518 -13.6381 -9.6828 H 1 0.0000 37 H15 4.9691 -13.6498 -9.5200 H 1 0.0000 38 H16 1.6387 -9.5894 -9.8810 H 1 0.0000 39 H17 1.2459 -9.8027 -8.1584 H 1 0.0000 40 H18 0.8365 -11.0787 -9.3284 H 1 0.0000 41 H19 0.7461 -10.4939 -6.5832 H 1 0.0000 42 H20 1.3782 -10.5225 -4.9197 H 1 0.0000 43 H21 0.9471 -12.0459 -5.7344 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 3 8 1 9 1 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 12 20 1 22 10 21 1 23 1 22 2 24 4 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 @MOLECULE Ambinter-BESP0000395_1_6 43 44 0 0 0 SMALL NO_CHARGES VDW energy = 71.168355 @ATOM 1 C1 3.7544 -11.1140 -4.5482 C.2 1 0.0000 2 C2 3.3840 -11.5460 -3.1580 C.ar 1 0.0000 3 C3 3.0136 -10.6011 -2.1634 C.ar 1 0.0000 4 C4 2.6806 -11.0037 -0.8654 C.ar 1 0.0000 5 C5 2.7041 -12.3579 -0.5211 C.ar 1 0.0000 6 C6 3.0590 -13.3084 -1.4852 C.ar 1 0.0000 7 C7 3.3904 -12.9165 -2.7825 C.ar 1 0.0000 8 I1 2.9693 -8.5814 -2.6595 I 1 0.0000 9 O1 3.5910 -11.8820 -5.4950 0.3 1 0.0000 10 C8 3.3142 -11.0420 -6.6058 C.3 1 0.0000 11 C9 4.6282 -10.5950 -7.2483 C.3 1 0.0000 12 N1 4.6070 -9.1503 -7.4461 N.4 1 0.0000 13 C10 5.9171 -8.7039 -7.9044 C.3 1 0.0000 14 C11 6.0510 -7.2363 -7.6712 C.ar 1 0.0000 15 C12 5.7715 -6.3431 -8.7086 C.ar 1 0.0000 16 C13 5.9107 -4.9683 -8.4944 C.ar 1 0.0000 17 C14 6.3197 -4.4891 -7.2480 C.ar 1 0.0000 18 C15 6.5904 -5.3932 -6.2155 C.ar 1 0.0000 19 C16 6.4534 -6.7681 -6.4208 C.ar 1 0.0000 20 C17 3.6021 -8.8132 -8.4468 C.3 1 0.0000 21 C18 2.4806 -11.8126 -7.6329 C.3 1 0.0000 22 O2 4.2210 -9.9921 -4.7396 O.2 1 0.0000 23 H1 2.4042 -10.2678 -0.1249 H 1 0.0000 24 H2 2.4516 -12.6781 0.4788 H 1 0.0000 25 H3 3.0761 -14.3560 -1.2215 H 1 0.0000 26 H4 3.6545 -13.6694 -3.5104 H 1 0.0000 27 H5 2.7575 -10.1676 -6.2705 H 1 0.0000 28 H6 5.4613 -10.8593 -6.5973 H 1 0.0000 29 H7 4.7477 -11.0907 -8.2117 H 1 0.0000 30 H8 4.3803 -8.6901 -6.5665 H 1 0.0000 31 H9 6.6947 -9.2326 -7.3533 H 1 0.0000 32 H10 6.0190 -8.9136 -8.9688 H 1 0.0000 33 H11 5.4505 -6.7044 -9.6759 H 1 0.0000 34 H12 5.6987 -4.2719 -9.2936 H 1 0.0000 35 H13 6.4304 -3.4298 -7.0718 H 1 0.0000 36 H14 6.9044 -5.0242 -5.2520 H 1 0.0000 37 H15 6.6536 -7.4713 -5.6253 H 1 0.0000 38 H16 3.5846 -7.7322 -8.5958 H 1 0.0000 39 H17 2.6221 -9.1464 -8.1054 H 1 0.0000 40 H18 3.8449 -9.3045 -9.3877 H 1 0.0000 41 H19 2.2676 -11.1683 -8.4857 H 1 0.0000 42 H20 1.5439 -12.1311 -7.1753 H 1 0.0000 43 H21 3.0376 -12.6880 -7.9686 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 3 8 1 9 1 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 12 20 1 22 10 21 1 23 1 22 2 24 4 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 @MOLECULE Ambinter-BESP0000395_1_7 43 44 0 0 0 SMALL NO_CHARGES VDW energy = 72.596451 @ATOM 1 C1 3.7544 -11.1140 -4.5482 C.2 1 0.0000 2 C2 3.3840 -11.5460 -3.1580 C.ar 1 0.0000 3 C3 2.2726 -10.9786 -2.4781 C.ar 1 0.0000 4 C4 1.9360 -11.3731 -1.1786 C.ar 1 0.0000 5 C5 2.6938 -12.3451 -0.5199 C.ar 1 0.0000 6 C6 3.7892 -12.9238 -1.1711 C.ar 1 0.0000 7 C7 4.1310 -12.5383 -2.4677 C.ar 1 0.0000 8 I1 1.1309 -9.5334 -3.4452 I 1 0.0000 9 O1 3.5910 -11.8820 -5.4950 0.3 1 0.0000 10 C8 3.2213 -11.0492 -6.5839 C.3 1 0.0000 11 C9 4.4689 -10.6682 -7.3823 C.3 1 0.0000 12 N1 4.4584 -9.2342 -7.6475 N.4 1 0.0000 13 C10 5.8295 -8.7422 -7.7105 C.3 1 0.0000 14 C11 6.3830 -8.9883 -9.0740 C.ar 1 0.0000 15 C12 6.6798 -10.2936 -9.4743 C.ar 1 0.0000 16 C13 7.2119 -10.5229 -10.7470 C.ar 1 0.0000 17 C14 7.4388 -9.4542 -11.6169 C.ar 1 0.0000 18 C15 7.1315 -8.1527 -11.2067 C.ar 1 0.0000 19 C16 6.5991 -7.9148 -9.9373 C.ar 1 0.0000 20 C17 3.7934 -8.9817 -8.9197 C.3 1 0.0000 21 C18 2.2445 -11.8006 -7.4921 C.3 1 0.0000 22 O2 4.2210 -9.9921 -4.7396 O.2 1 0.0000 23 H1 1.0881 -10.9267 -0.6803 H 1 0.0000 24 H2 2.4435 -12.6540 0.4842 H 1 0.0000 25 H3 4.3753 -13.6766 -0.6643 H 1 0.0000 26 H4 4.9767 -13.0043 -2.9514 H 1 0.0000 27 H5 2.7424 -10.1468 -6.2052 H 1 0.0000 28 H6 5.3606 -10.9243 -6.8105 H 1 0.0000 29 H7 4.4743 -11.2111 -8.3275 H 1 0.0000 30 H8 3.9597 -8.7541 -6.9007 H 1 0.0000 31 H9 5.8421 -7.6729 -7.4999 H 1 0.0000 32 H10 6.4361 -9.2655 -6.9720 H 1 0.0000 33 H11 6.5040 -11.1279 -8.8093 H 1 0.0000 34 H12 7.4464 -11.5301 -11.0621 H 1 0.0000 35 H13 7.8492 -9.6200 -12.6016 H 1 0.0000 36 H14 7.3044 -7.3269 -11.8784 H 1 0.0000 37 H15 6.3526 -6.9128 -9.6172 H 1 0.0000 38 H16 3.7843 -7.9088 -9.1195 H 1 0.0000 39 H17 2.7682 -9.3490 -8.8740 H 1 0.0000 40 H18 4.3271 -9.4942 -9.7186 H 1 0.0000 41 H19 1.9601 -11.1618 -8.3281 H 1 0.0000 42 H20 1.3550 -12.0721 -6.9234 H 1 0.0000 43 H21 2.7236 -12.7039 -7.8712 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 3 8 1 9 1 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 12 20 1 22 10 21 1 23 1 22 2 24 4 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 @MOLECULE Ambinter-BESP0000395_1_8 43 44 0 0 0 SMALL NO_CHARGES VDW energy = 73.737779 @ATOM 1 C1 3.7544 -11.1140 -4.5482 C.2 1 0.0000 2 C2 3.3840 -11.5460 -3.1580 C.ar 1 0.0000 3 C3 4.2177 -11.2529 -2.0452 C.ar 1 0.0000 4 C4 3.8776 -11.6664 -0.7525 C.ar 1 0.0000 5 C5 2.6973 -12.3809 -0.5300 C.ar 1 0.0000 6 C6 1.8562 -12.6759 -1.6091 C.ar 1 0.0000 7 C7 2.1859 -12.2656 -2.9011 C.ar 1 0.0000 8 I1 5.9764 -10.1867 -2.3573 I 1 0.0000 9 O1 3.5910 -11.8820 -5.4950 0.3 1 0.0000 10 C8 2.8696 -11.1289 -6.4586 C.3 1 0.0000 11 C9 3.2837 -11.5673 -7.8641 C.3 1 0.0000 12 N1 3.2929 -10.4106 -8.7522 N.4 1 0.0000 13 C10 4.5569 -9.6983 -8.6086 C.3 1 0.0000 14 C11 4.3525 -8.2552 -8.9274 C.ar 1 0.0000 15 C12 4.2426 -7.8505 -10.2602 C.ar 1 0.0000 16 C13 4.0653 -6.4962 -10.5597 C.ar 1 0.0000 17 C14 3.9907 -5.5531 -9.5324 C.ar 1 0.0000 18 C15 4.0957 -5.9717 -8.2018 C.ar 1 0.0000 19 C16 4.2724 -7.3226 -7.8937 C.ar 1 0.0000 20 C17 3.1419 -10.8577 -10.1314 C.3 1 0.0000 21 C18 1.3688 -11.3660 -6.2720 C.3 1 0.0000 22 O2 4.2210 -9.9921 -4.7396 O.2 1 0.0000 23 H1 4.5275 -11.4343 0.0783 H 1 0.0000 24 H2 2.4278 -12.7069 0.4636 H 1 0.0000 25 H3 0.9424 -13.2266 -1.4390 H 1 0.0000 26 H4 1.5172 -12.4998 -3.7163 H 1 0.0000 27 H5 3.0875 -10.0693 -6.3292 H 1 0.0000 28 H6 4.2807 -12.0062 -7.8307 H 1 0.0000 29 H7 2.5737 -12.3051 -8.2377 H 1 0.0000 30 H8 2.5238 -9.7892 -8.5089 H 1 0.0000 31 H9 4.9159 -9.7976 -7.5843 H 1 0.0000 32 H10 5.2908 -10.1216 -9.2938 H 1 0.0000 33 H11 4.2952 -8.5737 -11.0623 H 1 0.0000 34 H12 3.9823 -6.1759 -11.5889 H 1 0.0000 35 H13 3.8540 -4.5050 -9.7524 H 1 0.0000 36 H14 4.0363 -5.2445 -7.4076 H 1 0.0000 37 H15 4.3466 -7.6534 -6.8679 H 1 0.0000 38 H16 3.1481 -9.9932 -10.7974 H 1 0.0000 39 H17 2.1972 -11.3904 -10.2402 H 1 0.0000 40 H18 3.9648 -11.5215 -10.3920 H 1 0.0000 41 H19 0.8145 -10.7881 -7.0112 H 1 0.0000 42 H20 1.0733 -11.0535 -5.2704 H 1 0.0000 43 H21 1.1504 -12.4266 -6.4013 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 3 8 1 9 1 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 12 20 1 22 10 21 1 23 1 22 2 24 4 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 @MOLECULE Ambinter-BESP0000395_1_9 43 44 0 0 0 SMALL NO_CHARGES VDW energy = 74.338136 @ATOM 1 C1 3.7544 -11.1140 -4.5482 C.2 1 0.0000 2 C2 3.3840 -11.5460 -3.1580 C.ar 1 0.0000 3 C3 2.1558 -12.2094 -2.8917 C.ar 1 0.0000 4 C4 1.8065 -12.6004 -1.5945 C.ar 1 0.0000 5 C5 2.6703 -12.3450 -0.5261 C.ar 1 0.0000 6 C6 3.8890 -11.6990 -0.7639 C.ar 1 0.0000 7 C7 4.2467 -11.3075 -2.0543 C.ar 1 0.0000 8 I1 0.8597 -12.6014 -4.4709 I 1 0.0000 9 O1 3.5910 -11.8820 -5.4950 0.3 1 0.0000 10 C8 4.1876 -11.2284 -6.6053 C.3 1 0.0000 11 C9 5.7094 -11.3487 -6.5118 C.3 1 0.0000 12 N1 6.3301 -10.4157 -7.4451 N.4 1 0.0000 13 C10 6.7493 -9.2178 -6.7273 C.3 1 0.0000 14 C11 6.7394 -8.0521 -7.6585 C.ar 1 0.0000 15 C12 7.9268 -7.6499 -8.2752 C.ar 1 0.0000 16 C13 7.9204 -6.5486 -9.1368 C.ar 1 0.0000 17 C14 6.7322 -5.8583 -9.3863 C.ar 1 0.0000 18 C15 5.5488 -6.2748 -8.7677 C.ar 1 0.0000 19 C16 5.5462 -7.3742 -7.9060 C.ar 1 0.0000 20 C17 7.4928 -11.0456 -8.0584 C.3 1 0.0000 21 C18 3.7032 -11.8815 -7.9024 C.3 1 0.0000 22 O2 4.2210 -9.9921 -4.7396 O.2 1 0.0000 23 H1 0.8668 -13.1015 -1.4151 H 1 0.0000 24 H2 2.4082 -12.6404 0.4790 H 1 0.0000 25 H3 4.5589 -11.5021 0.0604 H 1 0.0000 26 H4 5.1954 -10.8164 -2.2132 H 1 0.0000 27 H5 3.9052 -10.1761 -6.6025 H 1 0.0000 28 H6 6.0325 -11.1151 -5.4975 H 1 0.0000 29 H7 6.0088 -12.3660 -6.7639 H 1 0.0000 30 H8 5.6593 -10.1609 -8.1676 H 1 0.0000 31 H9 6.0632 -9.0300 -5.9014 H 1 0.0000 32 H10 7.7564 -9.3633 -6.3376 H 1 0.0000 33 H11 8.8509 -8.1803 -8.0914 H 1 0.0000 34 H12 8.8362 -6.2303 -9.6151 H 1 0.0000 35 H13 6.7160 -5.0067 -10.0497 H 1 0.0000 36 H14 4.6303 -5.7436 -8.9611 H 1 0.0000 37 H15 4.6341 -7.7056 -7.4310 H 1 0.0000 38 H16 7.9583 -10.3487 -8.7575 H 1 0.0000 39 H17 7.1808 -11.9412 -8.5954 H 1 0.0000 40 H18 8.2106 -11.3172 -7.2860 H 1 0.0000 41 H19 4.1607 -11.3800 -8.7551 H 1 0.0000 42 H20 2.6186 -11.7957 -7.9695 H 1 0.0000 43 H21 3.9857 -12.9347 -7.9055 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 3 8 1 9 1 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 12 20 1 22 10 21 1 23 1 22 2 24 4 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 @MOLECULE Ambinter-BESP0000395_1_10 43 44 0 0 0 SMALL NO_CHARGES VDW energy = 74.410174 @ATOM 1 C1 3.7544 -11.1140 -4.5482 C.2 1 0.0000 2 C2 3.3840 -11.5460 -3.1580 C.ar 1 0.0000 3 C3 2.8150 -10.6356 -2.2270 C.ar 1 0.0000 4 C4 2.4817 -11.0362 -0.9285 C.ar 1 0.0000 5 C5 2.7026 -12.3544 -0.5204 C.ar 1 0.0000 6 C6 3.2557 -13.2716 -1.4214 C.ar 1 0.0000 7 C7 3.5890 -12.8818 -2.7188 C.ar 1 0.0000 8 I1 2.4754 -8.6704 -2.8188 I 1 0.0000 9 O1 3.5910 -11.8820 -5.4950 0.3 1 0.0000 10 C8 2.9536 -11.1015 -6.4953 C.3 1 0.0000 11 C9 3.3458 -11.6241 -7.8781 C.3 1 0.0000 12 N1 4.6940 -11.1739 -8.2047 N.4 1 0.0000 13 C10 5.6565 -12.1927 -7.8031 C.3 1 0.0000 14 C11 7.0102 -11.8242 -8.3107 C.ar 1 0.0000 15 C12 7.4429 -12.3151 -9.5452 C.ar 1 0.0000 16 C13 8.7172 -11.9813 -10.0145 C.ar 1 0.0000 17 C14 9.5509 -11.1555 -9.2574 C.ar 1 0.0000 18 C15 9.1037 -10.6652 -8.0259 C.ar 1 0.0000 19 C16 7.8321 -10.9933 -7.5500 C.ar 1 0.0000 20 C17 4.7952 -10.9503 -9.6415 C.3 1 0.0000 21 C18 1.4351 -11.1966 -6.3261 C.3 1 0.0000 22 O2 4.2210 -9.9921 -4.7396 O.2 1 0.0000 23 H1 2.0521 -10.3265 -0.2369 H 1 0.0000 24 H2 2.4513 -12.6722 0.4806 H 1 0.0000 25 H3 3.4256 -14.2915 -1.1084 H 1 0.0000 26 H4 4.0084 -13.6097 -3.3975 H 1 0.0000 27 H5 3.2643 -10.0618 -6.3980 H 1 0.0000 28 H6 3.3178 -12.7136 -7.8781 H 1 0.0000 29 H7 2.6464 -11.2421 -8.6218 H 1 0.0000 30 H8 4.8918 -10.3064 -7.7097 H 1 0.0000 31 H9 5.6815 -12.2608 -6.7156 H 1 0.0000 32 H10 5.3610 -13.1546 -8.2210 H 1 0.0000 33 H11 6.8031 -12.9520 -10.1404 H 1 0.0000 34 H12 9.0592 -12.3600 -10.9676 H 1 0.0000 35 H13 10.5365 -10.8916 -9.6102 H 1 0.0000 36 H14 9.7460 -10.0258 -7.4414 H 1 0.0000 37 H15 7.4778 -10.6118 -6.6033 H 1 0.0000 38 H16 5.8035 -10.6129 -9.8876 H 1 0.0000 39 H17 4.0761 -10.1888 -9.9431 H 1 0.0000 40 H18 4.5845 -11.8782 -10.1710 H 1 0.0000 41 H19 0.9453 -10.5975 -7.0935 H 1 0.0000 42 H20 1.1553 -10.8240 -5.3406 H 1 0.0000 43 H21 1.1240 -12.2372 -6.4233 H 1 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 3 8 1 9 1 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 12 20 1 22 10 21 1 23 1 22 2 24 4 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 @MOLECULE Ambinter-YAKV0000634_1_1 36 38 0 0 0 SMALL NO_CHARGES VDW energy = 33.372466 @ATOM 1 O1 3.5990 -9.1160 -5.3380 O.2 1 0.0000 2 C1 2.8985 -9.7983 -4.4305 C.ar 1 0.0000 3 N1 3.6120 -10.1240 -3.3530 N.ar 1 0.0000 4 N2 4.8710 -9.6120 -3.5790 N.ar 1 0.0000 5 C2 4.8320 -9.0250 -4.7550 C.ar 1 0.0000 6 S1 5.7830 -8.4110 -5.3730 S.3 1 0.0000 7 C3 5.0486 -6.7759 -5.2059 C.3 1 0.0000 8 C4 6.1152 -5.7299 -5.3657 C.2 1 0.0000 9 C5 7.1652 -5.5597 -4.3047 C.ar 1 0.0000 10 C6 6.8394 -5.6233 -2.9225 C.ar 1 0.0000 11 C7 7.8155 -5.4507 -1.9364 C.ar 1 0.0000 12 C8 9.1457 -5.2163 -2.2958 C.ar 1 0.0000 13 C9 9.4926 -5.1563 -3.6493 C.ar 1 0.0000 14 C10 8.5272 -5.3274 -4.6415 C.ar 1 0.0000 15 Cl1 10.3516 -5.0027 -1.1010 Cl 1 0.0000 16 O2 6.1286 -5.0118 -6.3644 O.2 1 0.0000 17 C11 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 18 C12 0.5207 -9.7183 -3.6714 C.ar 1 0.0000 19 C13 -0.8249 -10.0687 -3.8272 C.ar 1 0.0000 20 C14 -1.2263 -10.8532 -4.9114 C.ar 1 0.0000 21 C15 -0.2735 -11.2836 -5.8413 C.ar 1 0.0000 22 C16 1.0707 -10.9380 -5.6954 C.ar 1 0.0000 23 C17 -2.6576 -11.2365 -5.0895 C.3 1 0.0000 24 H1 4.5926 -6.6821 -4.2201 H 1 0.0000 25 H2 4.2877 -6.6392 -5.9730 H 1 0.0000 26 H3 5.8153 -5.8086 -2.6353 H 1 0.0000 27 H4 7.5434 -5.4991 -0.8923 H 1 0.0000 28 H5 10.5209 -4.9758 -3.9282 H 1 0.0000 29 H6 8.8216 -5.2819 -5.6794 H 1 0.0000 30 H7 0.8213 -9.1088 -2.8319 H 1 0.0000 31 H8 -1.5580 -9.7334 -3.1089 H 1 0.0000 32 H9 -0.5817 -11.8890 -6.6800 H 1 0.0000 33 H10 1.8108 -11.2628 -6.4132 H 1 0.0000 34 H11 -2.7617 -11.8444 -5.9884 H 1 0.0000 35 H12 -3.2651 -10.3370 -5.1862 H 1 0.0000 36 H13 -2.9909 -11.8085 -4.2235 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 8 16 2 18 2 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 17 22 ar 25 20 23 1 26 7 24 1 27 7 25 1 28 10 26 1 29 11 27 1 30 13 28 1 31 14 29 1 32 18 30 1 33 19 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 23 35 1 38 23 36 1 @MOLECULE Ambinter-YAKV0000634_1_2 36 38 0 0 0 SMALL NO_CHARGES VDW energy = 33.686601 @ATOM 1 O1 3.5990 -9.1160 -5.3380 O.2 1 0.0000 2 C1 2.8985 -9.7983 -4.4305 C.ar 1 0.0000 3 N1 3.6120 -10.1240 -3.3530 N.ar 1 0.0000 4 N2 4.8710 -9.6120 -3.5790 N.ar 1 0.0000 5 C2 4.8320 -9.0250 -4.7550 C.ar 1 0.0000 6 S1 5.7830 -8.4110 -5.3730 S.3 1 0.0000 7 C3 5.0337 -6.7802 -5.2331 C.3 1 0.0000 8 C4 6.0966 -5.7277 -5.3731 C.2 1 0.0000 9 C5 7.1595 -5.5889 -4.3204 C.ar 1 0.0000 10 C6 8.5201 -5.3652 -4.6658 C.ar 1 0.0000 11 C7 9.5102 -5.2503 -3.6852 C.ar 1 0.0000 12 C8 9.1752 -5.3477 -2.3318 C.ar 1 0.0000 13 C9 7.8423 -5.5606 -1.9662 C.ar 1 0.0000 14 C10 6.8463 -5.6765 -2.9360 C.ar 1 0.0000 15 Cl1 10.3752 -5.2097 -1.1200 Cl 1 0.0000 16 O2 6.0965 -4.9785 -6.3489 O.2 1 0.0000 17 C11 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 18 C12 0.5884 -10.0595 -3.5185 C.ar 1 0.0000 19 C13 -0.7564 -10.4114 -3.6778 C.ar 1 0.0000 20 C14 -1.2246 -10.8577 -4.9163 C.ar 1 0.0000 21 C15 -0.3396 -10.9477 -5.9963 C.ar 1 0.0000 22 C16 1.0031 -10.5975 -5.8477 C.ar 1 0.0000 23 C17 -2.6558 -11.2384 -5.1007 C.3 1 0.0000 24 H1 4.5534 -6.6840 -4.2591 H 1 0.0000 25 H2 4.2906 -6.6530 -6.0191 H 1 0.0000 26 H3 8.7877 -5.2838 -5.7086 H 1 0.0000 27 H4 10.5382 -5.0846 -3.9719 H 1 0.0000 28 H5 7.5822 -5.6354 -0.9200 H 1 0.0000 29 H6 5.8237 -5.8352 -2.6276 H 1 0.0000 30 H7 0.9407 -9.7125 -2.5583 H 1 0.0000 31 H8 -1.4373 -10.3390 -2.8429 H 1 0.0000 32 H9 -0.6994 -11.2913 -6.9541 H 1 0.0000 33 H10 1.6907 -10.6596 -6.6796 H 1 0.0000 34 H11 -2.8171 -11.5570 -6.1307 H 1 0.0000 35 H12 -3.2909 -10.3805 -4.8815 H 1 0.0000 36 H13 -2.9041 -12.0564 -4.4244 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 8 16 2 18 2 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 17 22 ar 25 20 23 1 26 7 24 1 27 7 25 1 28 10 26 1 29 11 27 1 30 13 28 1 31 14 29 1 32 18 30 1 33 19 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 23 35 1 38 23 36 1 @MOLECULE Ambinter-YAKV0000634_1_3 36 38 0 0 0 SMALL NO_CHARGES VDW energy = 33.989566 @ATOM 1 O1 3.5990 -9.1160 -5.3380 O.2 1 0.0000 2 C1 2.8985 -9.7983 -4.4305 C.ar 1 0.0000 3 N1 3.6120 -10.1240 -3.3530 N.ar 1 0.0000 4 N2 4.8710 -9.6120 -3.5790 N.ar 1 0.0000 5 C2 4.8320 -9.0250 -4.7550 C.ar 1 0.0000 6 S1 5.7830 -8.4110 -5.3730 S.3 1 0.0000 7 C3 5.8050 -9.5326 -6.7809 C.3 1 0.0000 8 C4 7.1016 -9.3775 -7.5238 C.2 1 0.0000 9 C5 8.3877 -9.8300 -6.8926 C.ar 1 0.0000 10 C6 9.5977 -9.1067 -7.0752 C.ar 1 0.0000 11 C7 10.7965 -9.5369 -6.4985 C.ar 1 0.0000 12 C8 10.8261 -10.6958 -5.7176 C.ar 1 0.0000 13 C9 9.6472 -11.4210 -5.5173 C.ar 1 0.0000 14 C10 8.4455 -11.0009 -6.0875 C.ar 1 0.0000 15 Cl1 12.2852 -11.2356 -5.0055 Cl 1 0.0000 16 O2 7.1110 -8.8790 -8.6484 O.2 1 0.0000 17 C11 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 18 C12 0.5270 -9.7538 -3.6492 C.ar 1 0.0000 19 C13 -0.8185 -10.1045 -3.8053 C.ar 1 0.0000 20 C14 -1.2261 -10.8538 -4.9119 C.ar 1 0.0000 21 C15 -0.2796 -11.2487 -5.8637 C.ar 1 0.0000 22 C16 1.0644 -10.9026 -5.7175 C.ar 1 0.0000 23 C17 -2.6574 -11.2369 -5.0907 C.3 1 0.0000 24 H1 4.9745 -9.2958 -7.4463 H 1 0.0000 25 H2 5.7081 -10.5589 -6.4295 H 1 0.0000 26 H3 9.5836 -8.2077 -7.6729 H 1 0.0000 27 H4 11.7044 -8.9731 -6.6547 H 1 0.0000 28 H5 9.6689 -12.3168 -4.9131 H 1 0.0000 29 H6 7.5480 -11.5754 -5.9133 H 1 0.0000 30 H7 0.8324 -9.1716 -2.7922 H 1 0.0000 31 H8 -1.5468 -9.7965 -3.0700 H 1 0.0000 32 H9 -0.5926 -11.8268 -6.7197 H 1 0.0000 33 H10 1.7997 -11.1999 -6.4521 H 1 0.0000 34 H11 -2.7668 -11.8147 -6.0087 H 1 0.0000 35 H12 -3.2692 -10.3372 -5.1519 H 1 0.0000 36 H13 -2.9810 -11.8391 -4.2417 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 8 16 2 18 2 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 17 22 ar 25 20 23 1 26 7 24 1 27 7 25 1 28 10 26 1 29 11 27 1 30 13 28 1 31 14 29 1 32 18 30 1 33 19 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 23 35 1 38 23 36 1 @MOLECULE Ambinter-YAKV0000634_1_4 36 38 0 0 0 SMALL NO_CHARGES VDW energy = 34.320877 @ATOM 1 O1 3.5990 -9.1160 -5.3380 O.2 1 0.0000 2 C1 2.8985 -9.7983 -4.4305 C.ar 1 0.0000 3 N1 3.6120 -10.1240 -3.3530 N.ar 1 0.0000 4 N2 4.8710 -9.6120 -3.5790 N.ar 1 0.0000 5 C2 4.8320 -9.0250 -4.7550 C.ar 1 0.0000 6 S1 5.7830 -8.4110 -5.3730 S.3 1 0.0000 7 C3 5.9740 -9.6640 -6.6513 C.3 1 0.0000 8 C4 6.3608 -10.9701 -6.0177 C.2 1 0.0000 9 C5 7.6585 -11.0868 -5.2696 C.ar 1 0.0000 10 C6 7.6997 -11.5412 -3.9233 C.ar 1 0.0000 11 C7 8.9067 -11.6359 -3.2241 C.ar 1 0.0000 12 C8 10.1094 -11.2878 -3.8454 C.ar 1 0.0000 13 C9 10.0959 -10.8446 -5.1717 C.ar 1 0.0000 14 C10 8.8975 -10.7465 -5.8790 C.ar 1 0.0000 15 Cl1 11.5947 -11.3978 -3.0031 Cl 1 0.0000 16 O2 5.6160 -11.9447 -6.1120 O.2 1 0.0000 17 C11 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 18 C12 0.5406 -9.8269 -3.6085 C.ar 1 0.0000 19 C13 -0.8048 -10.1780 -3.7653 C.ar 1 0.0000 20 C14 -1.2257 -10.8549 -4.9129 C.ar 1 0.0000 21 C15 -0.2928 -11.1768 -5.9048 C.ar 1 0.0000 22 C16 1.0509 -10.8296 -5.7581 C.ar 1 0.0000 23 C17 -2.6569 -11.2375 -5.0931 C.3 1 0.0000 24 H1 6.7521 -9.3544 -7.3493 H 1 0.0000 25 H2 5.0328 -9.7841 -7.1860 H 1 0.0000 26 H3 6.7762 -11.8169 -3.4366 H 1 0.0000 27 H4 8.9128 -11.9799 -2.2003 H 1 0.0000 28 H5 11.0253 -10.5759 -5.6532 H 1 0.0000 29 H6 8.9145 -10.4067 -6.9038 H 1 0.0000 30 H7 0.8563 -9.3009 -2.7195 H 1 0.0000 31 H8 -1.5226 -9.9264 -2.9990 H 1 0.0000 32 H9 -0.6161 -11.6989 -6.7923 H 1 0.0000 33 H10 1.7756 -11.0705 -6.5232 H 1 0.0000 34 H11 -2.7778 -11.7534 -6.0459 H 1 0.0000 35 H12 -3.2765 -10.3411 -5.0835 H 1 0.0000 36 H13 -2.9613 -11.8981 -4.2813 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 8 16 2 18 2 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 17 22 ar 25 20 23 1 26 7 24 1 27 7 25 1 28 10 26 1 29 11 27 1 30 13 28 1 31 14 29 1 32 18 30 1 33 19 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 23 35 1 38 23 36 1 @MOLECULE Ambinter-YAKV0000634_1_5 36 38 0 0 0 SMALL NO_CHARGES VDW energy = 34.533866 @ATOM 1 O1 3.5990 -9.1160 -5.3380 O.2 1 0.0000 2 C1 2.8985 -9.7983 -4.4305 C.ar 1 0.0000 3 N1 3.6120 -10.1240 -3.3530 N.ar 1 0.0000 4 N2 4.8710 -9.6120 -3.5790 N.ar 1 0.0000 5 C2 4.8320 -9.0250 -4.7550 C.ar 1 0.0000 6 S1 5.7830 -8.4110 -5.3730 S.3 1 0.0000 7 C3 6.6372 -9.9129 -5.8781 C.3 1 0.0000 8 C4 7.6166 -9.5882 -6.9701 C.2 1 0.0000 9 C5 7.1198 -9.1584 -8.3213 C.ar 1 0.0000 10 C6 5.8938 -9.6464 -8.8499 C.ar 1 0.0000 11 C7 5.4398 -9.2562 -10.1134 C.ar 1 0.0000 12 C8 6.1886 -8.3639 -10.8860 C.ar 1 0.0000 13 C9 7.3948 -7.8642 -10.3850 C.ar 1 0.0000 14 C10 7.8572 -8.2464 -9.1255 C.ar 1 0.0000 15 Cl1 5.6468 -7.8772 -12.4342 Cl 1 0.0000 16 O2 8.8254 -9.6750 -6.7588 O.2 1 0.0000 17 C11 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 18 C12 0.5415 -9.1774 -4.9740 C.ar 1 0.0000 19 C13 -0.8081 -9.5148 -5.1247 C.ar 1 0.0000 20 C14 -1.2326 -10.8286 -4.9108 C.ar 1 0.0000 21 C15 -0.2982 -11.8047 -4.5474 C.ar 1 0.0000 22 C16 1.0502 -11.4782 -4.3961 C.ar 1 0.0000 23 C17 -2.6690 -11.2029 -5.0658 C.3 1 0.0000 24 H1 5.9102 -10.6374 -6.2459 H 1 0.0000 25 H2 7.1694 -10.3326 -5.0256 H 1 0.0000 26 H3 5.3063 -10.3324 -8.2584 H 1 0.0000 27 H4 4.5070 -9.6436 -10.4960 H 1 0.0000 28 H5 7.9741 -7.1737 -10.9812 H 1 0.0000 29 H6 8.7890 -7.8421 -8.7591 H 1 0.0000 30 H7 0.8610 -8.1599 -5.1446 H 1 0.0000 31 H8 -1.5263 -8.7597 -5.4071 H 1 0.0000 32 H9 -0.6240 -12.8203 -4.3825 H 1 0.0000 33 H10 1.7779 -12.2288 -4.1208 H 1 0.0000 34 H11 -2.7921 -12.2657 -4.8565 H 1 0.0000 35 H12 -2.9909 -10.9932 -6.0855 H 1 0.0000 36 H13 -3.2728 -10.6229 -4.3678 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 8 16 2 18 2 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 17 22 ar 25 20 23 1 26 7 24 1 27 7 25 1 28 10 26 1 29 11 27 1 30 13 28 1 31 14 29 1 32 18 30 1 33 19 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 23 35 1 38 23 36 1 @MOLECULE Ambinter-YAKV0000634_1_6 36 38 0 0 0 SMALL NO_CHARGES VDW energy = 34.592806 @ATOM 1 O1 3.5990 -9.1160 -5.3380 O.2 1 0.0000 2 C1 2.8985 -9.7983 -4.4305 C.ar 1 0.0000 3 N1 3.6120 -10.1240 -3.3530 N.ar 1 0.0000 4 N2 4.8710 -9.6120 -3.5790 N.ar 1 0.0000 5 C2 4.8320 -9.0250 -4.7550 C.ar 1 0.0000 6 S1 5.7830 -8.4110 -5.3730 S.3 1 0.0000 7 C3 4.8437 -6.8994 -5.6440 C.3 1 0.0000 8 C4 5.7849 -5.7813 -5.9920 C.2 1 0.0000 9 C5 6.7428 -5.2572 -4.9600 C.ar 1 0.0000 10 C6 6.3870 -5.1886 -3.5855 C.ar 1 0.0000 11 C7 7.2746 -4.6876 -2.6284 C.ar 1 0.0000 12 C8 8.5449 -4.2461 -3.0092 C.ar 1 0.0000 13 C9 8.9212 -4.3100 -4.3546 C.ar 1 0.0000 14 C10 8.0438 -4.8082 -5.3179 C.ar 1 0.0000 15 Cl1 9.6424 -3.6300 -1.8500 Cl 1 0.0000 16 O2 5.7709 -5.2936 -7.1213 O.2 1 0.0000 17 C11 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 18 C12 1.0976 -11.0895 -5.5822 C.ar 1 0.0000 19 C13 -0.2511 -11.4205 -5.7533 C.ar 1 0.0000 20 C14 -1.2279 -10.8295 -4.9479 C.ar 1 0.0000 21 C15 -0.8474 -9.9064 -3.9676 C.ar 1 0.0000 22 C16 0.4953 -9.5710 -3.7883 C.ar 1 0.0000 23 C17 -2.6704 -11.1712 -5.1202 C.3 1 0.0000 24 H1 4.2968 -6.6445 -4.7360 H 1 0.0000 25 H2 4.1404 -7.0502 -6.4618 H 1 0.0000 26 H3 5.4095 -5.5318 -3.2812 H 1 0.0000 27 H4 6.9805 -4.6413 -1.5902 H 1 0.0000 28 H5 9.9034 -3.9695 -4.6499 H 1 0.0000 29 H6 8.3603 -4.8521 -6.3493 H 1 0.0000 30 H7 1.8461 -11.5538 -6.2072 H 1 0.0000 31 H8 -0.5412 -12.1347 -6.5094 H 1 0.0000 32 H9 -1.6004 -9.4494 -3.3439 H 1 0.0000 33 H10 0.7963 -8.8627 -3.0292 H 1 0.0000 34 H11 -3.2656 -10.6076 -4.4015 H 1 0.0000 35 H12 -2.8132 -12.2386 -4.9534 H 1 0.0000 36 H13 -2.9857 -10.9164 -6.1321 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 8 16 2 18 2 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 17 22 ar 25 20 23 1 26 7 24 1 27 7 25 1 28 10 26 1 29 11 27 1 30 13 28 1 31 14 29 1 32 18 30 1 33 19 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 23 35 1 38 23 36 1 @MOLECULE Ambinter-YAKV0000634_1_7 36 38 0 0 0 SMALL NO_CHARGES VDW energy = 34.788978 @ATOM 1 O1 3.5990 -9.1160 -5.3380 O.2 1 0.0000 2 C1 2.8985 -9.7983 -4.4305 C.ar 1 0.0000 3 N1 3.6120 -10.1240 -3.3530 N.ar 1 0.0000 4 N2 4.8710 -9.6120 -3.5790 N.ar 1 0.0000 5 C2 4.8320 -9.0250 -4.7550 C.ar 1 0.0000 6 S1 5.7830 -8.4110 -5.3730 S.3 1 0.0000 7 C3 4.7636 -7.0188 -5.8859 C.3 1 0.0000 8 C4 5.6445 -5.8439 -6.2032 C.2 1 0.0000 9 C5 6.5105 -5.2435 -5.1323 C.ar 1 0.0000 10 C6 7.8685 -4.9047 -5.3805 C.ar 1 0.0000 11 C7 8.6769 -4.3591 -4.3787 C.ar 1 0.0000 12 C8 8.1567 -4.1280 -3.1021 C.ar 1 0.0000 13 C9 6.8214 -4.4464 -2.8350 C.ar 1 0.0000 14 C10 6.0056 -4.9910 -3.8270 C.ar 1 0.0000 15 Cl1 9.1333 -3.4614 -1.8654 Cl 1 0.0000 16 O2 5.6563 -5.3722 -7.3393 O.2 1 0.0000 17 C11 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 18 C12 0.4820 -9.1715 -4.4934 C.ar 1 0.0000 19 C13 -0.8664 -9.5138 -4.6438 C.ar 1 0.0000 20 C14 -1.2310 -10.8365 -4.9074 C.ar 1 0.0000 21 C15 -0.2381 -11.8156 -5.0224 C.ar 1 0.0000 22 C16 1.1095 -11.4839 -4.8755 C.ar 1 0.0000 23 C17 -2.6652 -11.2168 -5.0683 C.3 1 0.0000 24 H1 4.0801 -6.7530 -5.0791 H 1 0.0000 25 H2 4.1917 -7.2937 -6.7711 H 1 0.0000 26 H3 8.2778 -5.0752 -6.3649 H 1 0.0000 27 H4 9.7073 -4.1134 -4.5896 H 1 0.0000 28 H5 6.4181 -4.2676 -1.8486 H 1 0.0000 29 H6 4.9765 -5.2231 -3.5970 H 1 0.0000 30 H7 0.7547 -8.1459 -4.2930 H 1 0.0000 31 H8 -1.6301 -8.7555 -4.5565 H 1 0.0000 32 H9 -0.5176 -12.8379 -5.2269 H 1 0.0000 33 H10 1.8817 -12.2346 -4.9686 H 1 0.0000 34 H11 -2.7373 -12.2863 -5.2671 H 1 0.0000 35 H12 -3.0968 -10.6620 -5.9010 H 1 0.0000 36 H13 -3.2086 -10.9800 -4.1535 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 8 16 2 18 2 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 17 22 ar 25 20 23 1 26 7 24 1 27 7 25 1 28 10 26 1 29 11 27 1 30 13 28 1 31 14 29 1 32 18 30 1 33 19 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 23 35 1 38 23 36 1 @MOLECULE Ambinter-YAKV0000634_1_8 36 38 0 0 0 SMALL NO_CHARGES VDW energy = 34.816083 @ATOM 1 O1 3.5990 -9.1160 -5.3380 O.2 1 0.0000 2 C1 2.8985 -9.7983 -4.4305 C.ar 1 0.0000 3 N1 3.6120 -10.1240 -3.3530 N.ar 1 0.0000 4 N2 4.8710 -9.6120 -3.5790 N.ar 1 0.0000 5 C2 4.8320 -9.0250 -4.7550 C.ar 1 0.0000 6 S1 5.7830 -8.4110 -5.3730 S.3 1 0.0000 7 C3 6.6203 -9.9133 -5.9045 C.3 1 0.0000 8 C4 5.7476 -10.6552 -6.8767 C.2 1 0.0000 9 C5 5.4145 -10.0412 -8.2068 C.ar 1 0.0000 10 C6 6.3674 -9.2704 -8.9269 C.ar 1 0.0000 11 C7 6.0511 -8.6881 -10.1581 C.ar 1 0.0000 12 C8 4.7798 -8.8607 -10.7127 C.ar 1 0.0000 13 C9 3.8270 -9.6206 -10.0269 C.ar 1 0.0000 14 C10 4.1317 -10.2064 -8.7981 C.ar 1 0.0000 15 Cl1 4.3773 -8.1541 -12.2182 Cl 1 0.0000 16 O2 5.3045 -11.7648 -6.5838 O.2 1 0.0000 17 C11 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 18 C12 1.0641 -10.8858 -5.7300 C.ar 1 0.0000 19 C13 -0.2852 -11.2154 -5.8991 C.ar 1 0.0000 20 C14 -1.2291 -10.8259 -4.9454 C.ar 1 0.0000 21 C15 -0.8149 -10.1063 -3.8192 C.ar 1 0.0000 22 C16 0.5288 -9.7742 -3.6409 C.ar 1 0.0000 23 C17 -2.6720 -11.1685 -5.1132 C.3 1 0.0000 24 H1 6.8170 -10.5449 -5.0379 H 1 0.0000 25 H2 7.5618 -9.6536 -6.3863 H 1 0.0000 26 H3 7.3535 -9.1356 -8.5086 H 1 0.0000 27 H4 6.7904 -8.1030 -10.6851 H 1 0.0000 28 H5 2.8440 -9.7552 -10.4552 H 1 0.0000 29 H6 3.3802 -10.7931 -8.2910 H 1 0.0000 30 H7 1.7871 -11.1939 -6.4709 H 1 0.0000 31 H8 -0.6014 -11.7724 -6.7683 H 1 0.0000 32 H9 -1.5423 -9.8053 -3.0808 H 1 0.0000 33 H10 0.8561 -9.2232 -2.7703 H 1 0.0000 34 H11 -3.2388 -10.7773 -4.2681 H 1 0.0000 35 H12 -2.7853 -12.2513 -5.1575 H 1 0.0000 36 H13 -3.0452 -10.7261 -6.0369 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 8 16 2 18 2 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 17 22 ar 25 20 23 1 26 7 24 1 27 7 25 1 28 10 26 1 29 11 27 1 30 13 28 1 31 14 29 1 32 18 30 1 33 19 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 23 35 1 38 23 36 1 @MOLECULE Ambinter-YAKV0000634_1_9 36 38 0 0 0 SMALL NO_CHARGES VDW energy = 35.119521 @ATOM 1 O1 3.5990 -9.1160 -5.3380 O.2 1 0.0000 2 C1 2.8985 -9.7983 -4.4305 C.ar 1 0.0000 3 N1 3.6120 -10.1240 -3.3530 N.ar 1 0.0000 4 N2 4.8710 -9.6120 -3.5790 N.ar 1 0.0000 5 C2 4.8320 -9.0250 -4.7550 C.ar 1 0.0000 6 S1 5.7830 -8.4110 -5.3730 S.3 1 0.0000 7 C3 5.0486 -6.7759 -5.2059 C.3 1 0.0000 8 C4 6.1152 -5.7299 -5.3657 C.2 1 0.0000 9 C5 6.3204 -4.6968 -4.2944 C.ar 1 0.0000 10 C6 5.3546 -3.6834 -4.0472 C.ar 1 0.0000 11 C7 5.5536 -2.7143 -3.0592 C.ar 1 0.0000 12 C8 6.7161 -2.7283 -2.2833 C.ar 1 0.0000 13 C9 7.6781 -3.7194 -2.5025 C.ar 1 0.0000 14 C10 7.4899 -4.6914 -3.4853 C.ar 1 0.0000 15 Cl1 6.9745 -1.5491 -1.0707 Cl 1 0.0000 16 O2 6.8200 -5.7182 -6.3739 O.2 1 0.0000 17 C11 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 18 C12 1.0564 -11.4844 -4.4150 C.ar 1 0.0000 19 C13 -0.2889 -11.8271 -4.5898 C.ar 1 0.0000 20 C14 -1.2226 -10.8510 -4.9470 C.ar 1 0.0000 21 C15 -0.8030 -9.5283 -5.1260 C.ar 1 0.0000 22 C16 0.5363 -9.1764 -4.9526 C.ar 1 0.0000 23 C17 -2.6604 -11.2020 -5.1388 C.3 1 0.0000 24 H1 4.5926 -6.6821 -4.2201 H 1 0.0000 25 H2 4.2877 -6.6392 -5.9730 H 1 0.0000 26 H3 4.4514 -3.6674 -4.6385 H 1 0.0000 27 H4 4.8075 -1.9514 -2.8923 H 1 0.0000 28 H5 8.5769 -3.7315 -1.9027 H 1 0.0000 29 H6 8.2452 -5.4491 -3.6313 H 1 0.0000 30 H7 1.7705 -12.2451 -4.1358 H 1 0.0000 31 H8 -0.6098 -12.8484 -4.4489 H 1 0.0000 32 H9 -1.5228 -8.7726 -5.4011 H 1 0.0000 33 H10 0.8659 -8.1552 -5.0841 H 1 0.0000 34 H11 -3.2194 -10.3070 -5.4127 H 1 0.0000 35 H12 -3.0610 -11.6118 -4.2119 H 1 0.0000 36 H13 -2.7505 -11.9436 -5.9325 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 8 16 2 18 2 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 17 22 ar 25 20 23 1 26 7 24 1 27 7 25 1 28 10 26 1 29 11 27 1 30 13 28 1 31 14 29 1 32 18 30 1 33 19 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 23 35 1 38 23 36 1 @MOLECULE Ambinter-YAKV0000634_1_10 36 38 0 0 0 SMALL NO_CHARGES VDW energy = 35.247044 @ATOM 1 O1 3.5990 -9.1160 -5.3380 O.2 1 0.0000 2 C1 2.8985 -9.7983 -4.4305 C.ar 1 0.0000 3 N1 3.6120 -10.1240 -3.3530 N.ar 1 0.0000 4 N2 4.8710 -9.6120 -3.5790 N.ar 1 0.0000 5 C2 4.8320 -9.0250 -4.7550 C.ar 1 0.0000 6 S1 5.7830 -8.4110 -5.3730 S.3 1 0.0000 7 C3 4.7368 -7.0825 -5.9903 C.3 1 0.0000 8 C4 5.5956 -5.9227 -6.4084 C.2 1 0.0000 9 C5 6.4713 -6.0363 -7.6238 C.ar 1 0.0000 10 C6 6.0374 -6.7267 -8.7882 C.ar 1 0.0000 11 C7 6.8591 -6.8434 -9.9133 C.ar 1 0.0000 12 C8 8.1343 -6.2712 -9.9162 C.ar 1 0.0000 13 C9 8.5815 -5.5807 -8.7853 C.ar 1 0.0000 14 C10 7.7700 -5.4578 -7.6573 C.ar 1 0.0000 15 Cl1 9.1520 -6.4057 -11.2851 Cl 1 0.0000 16 O2 5.5829 -4.8803 -5.7552 O.2 1 0.0000 17 C11 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 18 C12 0.5185 -9.1556 -4.8291 C.ar 1 0.0000 19 C13 -0.8307 -9.4945 -4.9795 C.ar 1 0.0000 20 C14 -1.2322 -10.8309 -4.9094 C.ar 1 0.0000 21 C15 -0.2751 -11.8278 -4.6903 C.ar 1 0.0000 22 C16 1.0731 -11.4999 -4.5406 C.ar 1 0.0000 23 C17 -2.6679 -11.2072 -5.0659 C.3 1 0.0000 24 H1 4.0535 -6.7633 -5.2031 H 1 0.0000 25 H2 4.1648 -7.4381 -6.8461 H 1 0.0000 26 H3 5.0520 -7.1679 -8.7969 H 1 0.0000 27 H4 6.5093 -7.3764 -10.7852 H 1 0.0000 28 H5 9.5670 -5.1374 -8.7867 H 1 0.0000 29 H6 8.1364 -4.9151 -6.7987 H 1 0.0000 30 H7 0.8200 -8.1201 -4.8880 H 1 0.0000 31 H8 -1.5666 -8.7230 -5.1504 H 1 0.0000 32 H9 -0.5830 -12.8608 -4.6367 H 1 0.0000 33 H10 1.8181 -12.2658 -4.3766 H 1 0.0000 34 H11 -2.7713 -12.2891 -4.9796 H 1 0.0000 35 H12 -3.0233 -10.8846 -6.0442 H 1 0.0000 36 H13 -3.2573 -10.7227 -4.2875 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 12 15 1 17 8 16 2 18 2 17 1 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 17 22 ar 25 20 23 1 26 7 24 1 27 7 25 1 28 10 26 1 29 11 27 1 30 13 28 1 31 14 29 1 32 18 30 1 33 19 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 23 35 1 38 23 36 1 @MOLECULE Ambinter-CTI-STOL-0000025_1_1 54 56 0 0 0 SMALL NO_CHARGES VDW energy = -4.921370 @ATOM 1 C1 -3.1639 2.0270 5.6551 C.2 1 0.0000 2 C2 -3.6960 0.8083 4.9550 C.3 1 0.0000 3 N1 -5.0866 0.5683 5.3137 N.am 1 0.0000 4 C3 -5.8905 1.4483 5.9570 C.2 1 0.0000 5 N2 -5.2920 2.5691 6.4495 N.am 1 0.0000 6 C4 -3.9513 2.8657 6.3529 C.2 1 0.0000 7 C5 -3.4848 4.1058 7.0389 C.3 1 0.0000 8 S1 -7.1584 1.2714 6.1157 S.2 1 0.0000 9 C6 -2.8580 -0.4070 5.3580 C.ar 1 0.0000 10 C7 -2.3543 -1.3140 4.3876 C.ar 1 0.0000 11 C8 -1.5987 -2.4321 4.7581 C.ar 1 0.0000 12 C9 -1.3193 -2.6770 6.1047 C.ar 1 0.0000 13 C10 -1.7987 -1.7941 7.0791 C.ar 1 0.0000 14 C11 -2.5516 -0.6756 6.7195 C.ar 1 0.0000 15 O1 -1.5550 -2.0056 8.2560 0.3 1 0.0000 16 C12 -1.9889 -0.8380 8.9374 C.3 1 0.0000 17 O2 -2.5892 -1.1072 3.2085 0.3 1 0.0000 18 C13 -1.9781 -2.1865 2.5161 C.3 1 0.0000 19 C14 -1.8250 2.3080 5.5890 C.2 1 0.0000 20 N3 -1.0241 1.5212 4.9229 N.am 1 0.0000 21 C15 0.4203 1.6640 5.0646 C.ar 1 0.0000 22 C16 1.1702 2.4953 4.1895 C.ar 1 0.0000 23 C17 2.5585 2.6232 4.3177 C.ar 1 0.0000 24 C18 3.2376 1.9301 5.3219 C.ar 1 0.0000 25 C19 2.5208 1.1107 6.2010 C.ar 1 0.0000 26 C20 1.1353 0.9786 6.0826 C.ar 1 0.0000 27 C21 3.3184 3.5009 3.3816 C.3 1 0.0000 28 C22 0.4563 3.2437 3.1149 C.3 1 0.0000 29 O3 -1.3763 3.3024 6.1576 O.2 1 0.0000 30 H1 -3.6261 0.9570 3.8774 H 1 0.0000 31 H2 -5.2981 -0.3631 4.9853 H 1 0.0000 32 H3 -5.9874 3.1489 6.8971 H 1 0.0000 33 H4 -2.4120 4.2239 6.8861 H 1 0.0000 34 H5 -3.6938 4.0313 8.1060 H 1 0.0000 35 H6 -4.0078 4.9683 6.6256 H 1 0.0000 36 H7 -1.2287 -3.1100 4.0023 H 1 0.0000 37 H8 -0.7388 -3.5385 6.4019 H 1 0.0000 38 H9 -2.9055 -0.0061 7.4895 H 1 0.0000 39 H10 -1.8037 -0.9502 10.0049 H 1 0.0000 40 H11 -3.0553 -0.6931 8.7668 H 1 0.0000 41 H12 -1.4406 0.0259 8.5615 H 1 0.0000 42 H13 -2.1451 -2.0732 1.4462 H 1 0.0000 43 H14 -2.4127 -3.1267 2.8554 H 1 0.0000 44 H15 -0.9069 -2.1870 2.7193 H 1 0.0000 45 H16 -1.4085 0.8082 4.3041 H 1 0.0000 46 H17 4.3083 2.0190 5.4272 H 1 0.0000 47 H18 3.0442 0.5751 6.9797 H 1 0.0000 48 H19 0.6028 0.3447 6.7763 H 1 0.0000 49 H20 4.3774 3.4733 3.6360 H 1 0.0000 50 H21 2.9510 4.5242 3.4656 H 1 0.0000 51 H22 3.1802 3.1486 2.3591 H 1 0.0000 52 H23 1.1742 3.8274 2.5379 H 1 0.0000 53 H24 -0.2788 3.9117 3.5636 H 1 0.0000 54 H25 -0.0492 2.5373 2.4554 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 2 7 6 7 1 8 4 8 2 9 2 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 13 15 1 17 15 16 1 18 10 17 1 19 17 18 1 20 1 19 1 21 19 20 1 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 23 27 1 30 22 28 1 31 19 29 2 32 2 30 1 33 3 31 1 34 5 32 1 35 7 33 1 36 7 34 1 37 7 35 1 38 11 36 1 39 12 37 1 40 14 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 18 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @MOLECULE Ambinter-CTI-STOL-0000025_1_2 54 56 0 0 0 SMALL NO_CHARGES VDW energy = -3.558704 @ATOM 1 C1 -3.1639 2.0270 5.6551 C.2 1 0.0000 2 C2 -3.6960 0.8083 4.9550 C.3 1 0.0000 3 N1 -5.0866 0.5683 5.3137 N.am 1 0.0000 4 C3 -5.8905 1.4483 5.9570 C.2 1 0.0000 5 N2 -5.2920 2.5691 6.4495 N.am 1 0.0000 6 C4 -3.9513 2.8657 6.3529 C.2 1 0.0000 7 C5 -3.4848 4.1058 7.0389 C.3 1 0.0000 8 S1 -7.1584 1.2714 6.1157 S.2 1 0.0000 9 C6 -2.8580 -0.4070 5.3580 C.ar 1 0.0000 10 C7 -2.7244 -0.7965 6.7176 C.ar 1 0.0000 11 C8 -1.9475 -1.9006 7.0863 C.ar 1 0.0000 12 C9 -1.2849 -2.6509 6.1119 C.ar 1 0.0000 13 C10 -1.4067 -2.2912 4.7648 C.ar 1 0.0000 14 C11 -2.1802 -1.1930 4.3871 C.ar 1 0.0000 15 O1 -0.8295 -2.9458 3.9120 0.3 1 0.0000 16 C12 -0.1123 -3.9374 4.6319 C.3 1 0.0000 17 O2 -3.3020 -0.1504 7.5761 0.3 1 0.0000 18 C13 -2.9514 -0.7726 8.8040 C.3 1 0.0000 19 C14 -1.8250 2.3080 5.5890 C.2 1 0.0000 20 N3 -1.0241 1.5212 4.9229 N.am 1 0.0000 21 C15 0.3430 1.3130 5.3862 C.ar 1 0.0000 22 C16 1.4574 1.5929 4.5501 C.ar 1 0.0000 23 C17 2.7695 1.3817 4.9903 C.ar 1 0.0000 24 C18 3.0084 0.8896 6.2751 C.ar 1 0.0000 25 C19 1.9281 0.6131 7.1203 C.ar 1 0.0000 26 C20 0.6154 0.8228 6.6911 C.ar 1 0.0000 27 C21 3.9185 1.6817 4.0881 C.3 1 0.0000 28 C22 1.2159 2.1221 3.1768 C.3 1 0.0000 29 O3 -1.3763 3.3024 6.1576 O.2 1 0.0000 30 H1 -3.6261 0.9570 3.8774 H 1 0.0000 31 H2 -5.2981 -0.3631 4.9853 H 1 0.0000 32 H3 -5.9874 3.1489 6.8971 H 1 0.0000 33 H4 -2.4120 4.2239 6.8861 H 1 0.0000 34 H5 -3.6938 4.0313 8.1060 H 1 0.0000 35 H6 -4.0078 4.9683 6.6256 H 1 0.0000 36 H7 -1.8580 -2.1761 8.1273 H 1 0.0000 37 H8 -0.6807 -3.5038 6.3858 H 1 0.0000 38 H9 -2.2632 -0.9389 3.3407 H 1 0.0000 39 H10 0.4348 -4.5694 3.9334 H 1 0.0000 40 H11 -0.8109 -4.5477 5.2036 H 1 0.0000 41 H12 0.5892 -3.4549 5.3125 H 1 0.0000 42 H13 -3.4328 -0.2481 9.6278 H 1 0.0000 43 H14 -1.8696 -0.7372 8.9318 H 1 0.0000 44 H15 -3.2822 -1.8114 8.7910 H 1 0.0000 45 H16 -1.3543 1.0534 4.0796 H 1 0.0000 46 H17 4.0162 0.7200 6.6230 H 1 0.0000 47 H18 2.1109 0.2340 8.1154 H 1 0.0000 48 H19 -0.2020 0.6074 7.3632 H 1 0.0000 49 H20 4.8526 1.4565 4.6016 H 1 0.0000 50 H21 3.8991 2.7374 3.8155 H 1 0.0000 51 H22 3.8424 1.0729 3.1869 H 1 0.0000 52 H23 2.1702 2.2798 2.6733 H 1 0.0000 53 H24 0.6777 3.0678 3.2408 H 1 0.0000 54 H25 0.6221 1.4037 2.6104 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 2 7 6 7 1 8 4 8 2 9 2 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 13 15 1 17 15 16 1 18 10 17 1 19 17 18 1 20 1 19 1 21 19 20 1 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 23 27 1 30 22 28 1 31 19 29 2 32 2 30 1 33 3 31 1 34 5 32 1 35 7 33 1 36 7 34 1 37 7 35 1 38 11 36 1 39 12 37 1 40 14 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 18 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @MOLECULE Ambinter-CTI-STOL-0000025_1_3 54 56 0 0 0 SMALL NO_CHARGES VDW energy = -3.288207 @ATOM 1 C1 -3.1639 2.0270 5.6551 C.2 1 0.0000 2 C2 -3.6960 0.8083 4.9550 C.3 1 0.0000 3 N1 -5.0866 0.5683 5.3137 N.am 1 0.0000 4 C3 -5.8905 1.4483 5.9570 C.2 1 0.0000 5 N2 -5.2920 2.5691 6.4495 N.am 1 0.0000 6 C4 -3.9513 2.8657 6.3529 C.2 1 0.0000 7 C5 -3.4848 4.1058 7.0389 C.3 1 0.0000 8 S1 -7.1584 1.2714 6.1157 S.2 1 0.0000 9 C6 -2.8580 -0.4070 5.3580 C.ar 1 0.0000 10 C7 -2.6189 -1.4750 4.4523 C.ar 1 0.0000 11 C8 -1.8630 -2.5919 4.8260 C.ar 1 0.0000 12 C9 -1.3200 -2.6756 6.1103 C.ar 1 0.0000 13 C10 -1.5357 -1.6328 7.0185 C.ar 1 0.0000 14 C11 -2.2867 -0.5144 6.6549 C.ar 1 0.0000 15 O1 -1.0615 -1.7035 8.1406 0.3 1 0.0000 16 C12 -0.3137 -2.9105 8.1488 C.3 1 0.0000 17 O2 -3.0854 -1.4101 3.3270 0.3 1 0.0000 18 C13 -2.7326 -2.6400 2.7102 C.3 1 0.0000 19 C14 -1.8250 2.3080 5.5890 C.2 1 0.0000 20 N3 -1.0241 1.5212 4.9229 N.am 1 0.0000 21 C15 0.3559 1.3471 5.3614 C.ar 1 0.0000 22 C16 1.4451 1.5475 4.4710 C.ar 1 0.0000 23 C17 2.7695 1.3687 4.8884 C.ar 1 0.0000 24 C18 3.0460 0.9890 6.2035 C.ar 1 0.0000 25 C19 1.9910 0.7927 7.1016 C.ar 1 0.0000 26 C20 0.6665 0.9709 6.6953 C.ar 1 0.0000 27 C21 3.8913 1.5833 3.9295 C.3 1 0.0000 28 C22 1.1634 1.9565 3.0648 C.3 1 0.0000 29 O3 -1.3763 3.3024 6.1576 O.2 1 0.0000 30 H1 -3.6261 0.9570 3.8774 H 1 0.0000 31 H2 -5.2981 -0.3631 4.9853 H 1 0.0000 32 H3 -5.9874 3.1489 6.8971 H 1 0.0000 33 H4 -2.4120 4.2239 6.8861 H 1 0.0000 34 H5 -3.6938 4.0313 8.1060 H 1 0.0000 35 H6 -4.0078 4.9683 6.6256 H 1 0.0000 36 H7 -1.6971 -3.3937 4.1208 H 1 0.0000 37 H8 -0.7367 -3.5344 6.4098 H 1 0.0000 38 H9 -2.4344 0.2797 7.3717 H 1 0.0000 39 H10 0.1461 -3.0466 9.1268 H 1 0.0000 40 H11 0.4628 -2.8618 7.3858 H 1 0.0000 41 H12 -0.9771 -3.7494 7.9383 H 1 0.0000 42 H13 -3.1172 -2.6596 1.6918 H 1 0.0000 43 H14 -3.1614 -3.4657 3.2778 H 1 0.0000 44 H15 -1.6468 -2.7373 2.6911 H 1 0.0000 45 H16 -1.3633 1.0296 4.0969 H 1 0.0000 46 H17 4.0634 0.8452 6.5345 H 1 0.0000 47 H18 2.2030 0.5007 8.1200 H 1 0.0000 48 H19 -0.1307 0.8190 7.4078 H 1 0.0000 49 H20 4.8400 1.3988 4.4325 H 1 0.0000 50 H21 3.8663 2.6113 3.5667 H 1 0.0000 51 H22 3.7864 0.8988 3.0875 H 1 0.0000 52 H23 2.1024 2.0649 2.5210 H 1 0.0000 53 H24 0.6298 2.9069 3.0623 H 1 0.0000 54 H25 0.5510 1.1946 2.5811 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 2 7 6 7 1 8 4 8 2 9 2 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 13 15 1 17 15 16 1 18 10 17 1 19 17 18 1 20 1 19 1 21 19 20 1 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 23 27 1 30 22 28 1 31 19 29 2 32 2 30 1 33 3 31 1 34 5 32 1 35 7 33 1 36 7 34 1 37 7 35 1 38 11 36 1 39 12 37 1 40 14 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 18 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @MOLECULE Ambinter-CTI-STOL-0000025_1_4 54 56 0 0 0 SMALL NO_CHARGES VDW energy = -0.765889 @ATOM 1 C1 -3.1639 2.0270 5.6551 C.2 1 0.0000 2 C2 -3.6960 0.8083 4.9550 C.3 1 0.0000 3 N1 -5.0866 0.5683 5.3137 N.am 1 0.0000 4 C3 -5.8905 1.4483 5.9570 C.2 1 0.0000 5 N2 -5.2920 2.5691 6.4495 N.am 1 0.0000 6 C4 -3.9513 2.8657 6.3529 C.2 1 0.0000 7 C5 -3.4848 4.1058 7.0389 C.3 1 0.0000 8 S1 -7.1584 1.2714 6.1157 S.2 1 0.0000 9 C6 -2.8580 -0.4070 5.3580 C.ar 1 0.0000 10 C7 -2.5506 -0.6764 6.7185 C.ar 1 0.0000 11 C8 -1.7735 -1.7810 7.0850 C.ar 1 0.0000 12 C9 -1.2838 -2.6514 6.1083 C.ar 1 0.0000 13 C10 -1.5789 -2.4111 4.7614 C.ar 1 0.0000 14 C11 -2.3542 -1.3133 4.3861 C.ar 1 0.0000 15 O1 -1.1530 -3.1707 3.9066 0.3 1 0.0000 16 C12 -1.6482 -2.6579 2.6787 C.3 1 0.0000 17 O2 -2.9765 0.0753 7.5798 0.3 1 0.0000 18 C13 -2.5017 -0.4623 8.8058 C.3 1 0.0000 19 C14 -1.8250 2.3080 5.5890 C.2 1 0.0000 20 N3 -1.0241 1.5212 4.9229 N.am 1 0.0000 21 C15 0.3619 1.3641 5.3486 C.ar 1 0.0000 22 C16 1.4351 1.4611 4.4223 C.ar 1 0.0000 23 C17 2.7650 1.2984 4.8285 C.ar 1 0.0000 24 C18 3.0631 1.0379 6.1676 C.ar 1 0.0000 25 C19 2.0245 0.9450 7.1007 C.ar 1 0.0000 26 C20 0.6947 1.1082 6.7055 C.ar 1 0.0000 27 C21 3.8695 1.4025 3.8319 C.3 1 0.0000 28 C22 1.1302 1.7423 2.9897 C.3 1 0.0000 29 O3 -1.3763 3.3024 6.1576 O.2 1 0.0000 30 H1 -3.6261 0.9570 3.8774 H 1 0.0000 31 H2 -5.2981 -0.3631 4.9853 H 1 0.0000 32 H3 -5.9874 3.1489 6.8971 H 1 0.0000 33 H4 -2.4120 4.2239 6.8861 H 1 0.0000 34 H5 -3.6938 4.0313 8.1060 H 1 0.0000 35 H6 -4.0078 4.9683 6.6256 H 1 0.0000 36 H7 -1.5499 -1.9639 8.1263 H 1 0.0000 37 H8 -0.6811 -3.5059 6.3801 H 1 0.0000 38 H9 -2.5729 -1.1525 3.3408 H 1 0.0000 39 H10 -1.3074 -3.2877 1.8579 H 1 0.0000 40 H11 -1.2802 -1.6424 2.5344 H 1 0.0000 41 H12 -2.7379 -2.6490 2.7027 H 1 0.0000 42 H13 -2.8432 0.1593 9.6319 H 1 0.0000 43 H14 -1.4121 -0.4854 8.7932 H 1 0.0000 44 H15 -2.8853 -1.4754 8.9298 H 1 0.0000 45 H16 -1.3675 1.0178 4.1058 H 1 0.0000 46 H17 4.0849 0.9074 6.4907 H 1 0.0000 47 H18 2.2533 0.7454 8.1375 H 1 0.0000 48 H19 -0.0896 1.0376 7.4446 H 1 0.0000 49 H20 4.8256 1.2488 4.3313 H 1 0.0000 50 H21 3.8532 2.3926 3.3751 H 1 0.0000 51 H22 3.7359 0.6446 3.0598 H 1 0.0000 52 H23 2.0591 1.7828 2.4199 H 1 0.0000 53 H24 0.6120 2.6978 2.9088 H 1 0.0000 54 H25 0.4956 0.9498 2.5915 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 2 7 6 7 1 8 4 8 2 9 2 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 13 15 1 17 15 16 1 18 10 17 1 19 17 18 1 20 1 19 1 21 19 20 1 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 23 27 1 30 22 28 1 31 19 29 2 32 2 30 1 33 3 31 1 34 5 32 1 35 7 33 1 36 7 34 1 37 7 35 1 38 11 36 1 39 12 37 1 40 14 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 18 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @MOLECULE Ambinter-CTI-STOL-0000025_1_5 54 56 0 0 0 SMALL NO_CHARGES VDW energy = 0.759496 @ATOM 1 C1 -3.1639 2.0270 5.6551 C.2 1 0.0000 2 C2 -3.6960 0.8083 4.9550 C.3 1 0.0000 3 N1 -5.0866 0.5683 5.3137 N.am 1 0.0000 4 C3 -5.8905 1.4483 5.9570 C.2 1 0.0000 5 N2 -5.2920 2.5691 6.4495 N.am 1 0.0000 6 C4 -3.9513 2.8657 6.3529 C.2 1 0.0000 7 C5 -3.4848 4.1058 7.0389 C.3 1 0.0000 8 S1 -7.1584 1.2714 6.1157 S.2 1 0.0000 9 C6 -2.8580 -0.4070 5.3580 C.ar 1 0.0000 10 C7 -2.7396 -1.5395 4.5086 C.ar 1 0.0000 11 C8 -1.9833 -2.6557 4.8836 C.ar 1 0.0000 12 C9 -1.3198 -2.6747 6.1128 C.ar 1 0.0000 13 C10 -1.4155 -1.5679 6.9642 C.ar 1 0.0000 14 C11 -2.1659 -0.4498 6.5985 C.ar 1 0.0000 15 O1 -0.8359 -1.5821 8.0379 0.3 1 0.0000 16 C12 -1.1388 -0.3306 8.6362 C.3 1 0.0000 17 O2 -3.3119 -1.5317 3.4313 0.3 1 0.0000 18 C13 -3.0371 -2.8022 2.8587 C.3 1 0.0000 19 C14 -1.8250 2.3080 5.5890 C.2 1 0.0000 20 N3 -1.0241 1.5212 4.9229 N.am 1 0.0000 21 C15 -1.1106 1.4568 3.4685 C.ar 1 0.0000 22 C16 -0.4419 0.4417 2.7326 C.ar 1 0.0000 23 C17 -0.5149 0.3868 1.3355 C.ar 1 0.0000 24 C18 -1.2577 1.3383 0.6333 C.ar 1 0.0000 25 C19 -1.9314 2.3438 1.3356 C.ar 1 0.0000 26 C20 -1.8665 2.4055 2.7296 C.ar 1 0.0000 27 C21 0.2009 -0.6889 0.5908 C.3 1 0.0000 28 C22 0.3519 -0.5825 3.4708 C.3 1 0.0000 29 O3 -1.3763 3.3024 6.1576 O.2 1 0.0000 30 H1 -3.6261 0.9570 3.8774 H 1 0.0000 31 H2 -5.2981 -0.3631 4.9853 H 1 0.0000 32 H3 -5.9874 3.1489 6.8971 H 1 0.0000 33 H4 -2.4120 4.2239 6.8861 H 1 0.0000 34 H5 -3.6938 4.0313 8.1060 H 1 0.0000 35 H6 -4.0078 4.9683 6.6256 H 1 0.0000 36 H7 -1.9104 -3.5071 4.2222 H 1 0.0000 37 H8 -0.7351 -3.5322 6.4131 H 1 0.0000 38 H9 -2.2197 0.3941 7.2703 H 1 0.0000 39 H10 -0.6528 -0.2656 9.6089 H 1 0.0000 40 H11 -2.2174 -0.2397 8.7620 H 1 0.0000 41 H12 -0.7792 0.4742 7.9950 H 1 0.0000 42 H13 -3.5187 -2.8739 1.8848 H 1 0.0000 43 H14 -3.4201 -3.5848 3.5134 H 1 0.0000 44 H15 -1.9597 -2.9212 2.7415 H 1 0.0000 45 H16 -0.3395 0.9521 5.4194 H 1 0.0000 46 H17 -1.3176 1.3069 -0.4441 H 1 0.0000 47 H18 -2.5080 3.0797 0.7942 H 1 0.0000 48 H19 -2.3994 3.1874 3.2501 H 1 0.0000 49 H20 0.0274 -0.5687 -0.4780 H 1 0.0000 50 H21 -0.1722 -1.6619 0.9123 H 1 0.0000 51 H22 1.2697 -0.6244 0.7959 H 1 0.0000 52 H23 0.7970 -1.2807 2.7612 H 1 0.0000 53 H24 -0.3008 -1.1253 4.1545 H 1 0.0000 54 H25 1.1425 -0.0894 4.0377 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 2 7 6 7 1 8 4 8 2 9 2 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 13 15 1 17 15 16 1 18 10 17 1 19 17 18 1 20 1 19 1 21 19 20 1 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 23 27 1 30 22 28 1 31 19 29 2 32 2 30 1 33 3 31 1 34 5 32 1 35 7 33 1 36 7 34 1 37 7 35 1 38 11 36 1 39 12 37 1 40 14 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 18 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @MOLECULE Ambinter-CTI-STOL-0000025_1_6 54 56 0 0 0 SMALL NO_CHARGES VDW energy = 14.548707 @ATOM 1 C1 -3.1639 2.0270 5.6551 C.2 1 0.0000 2 C2 -3.6960 0.8083 4.9550 C.3 1 0.0000 3 N1 -5.0866 0.5683 5.3137 N.am 1 0.0000 4 C3 -5.8905 1.4483 5.9570 C.2 1 0.0000 5 N2 -5.2920 2.5691 6.4495 N.am 1 0.0000 6 C4 -3.9513 2.8657 6.3529 C.2 1 0.0000 7 C5 -3.4848 4.1058 7.0389 C.3 1 0.0000 8 S1 -7.1584 1.2714 6.1157 S.2 1 0.0000 9 C6 -2.8580 -0.4070 5.3580 C.ar 1 0.0000 10 C7 -1.9832 -1.0420 4.4362 C.ar 1 0.0000 11 C8 -1.2268 -2.1611 4.8021 C.ar 1 0.0000 12 C9 -1.3162 -2.6775 6.0970 C.ar 1 0.0000 13 C10 -2.1659 -2.0651 7.0254 C.ar 1 0.0000 14 C11 -2.9230 -0.9479 6.6706 C.ar 1 0.0000 15 O1 -2.2448 -2.5140 8.1573 0.3 1 0.0000 16 C12 -3.1758 -1.6733 8.8226 C.3 1 0.0000 17 O2 -1.8947 -0.5967 3.3039 0.3 1 0.0000 18 C13 -1.9224 -1.7363 2.4565 C.3 1 0.0000 19 C14 -1.8250 2.3080 5.5890 C.2 1 0.0000 20 N3 -1.0241 1.5212 4.9229 N.am 1 0.0000 21 C15 -0.0299 0.7246 5.6328 C.ar 1 0.0000 22 C16 -0.0671 0.5849 7.0464 C.ar 1 0.0000 23 C17 0.8942 -0.1699 7.7294 C.ar 1 0.0000 24 C18 1.9163 -0.8085 7.0241 C.ar 1 0.0000 25 C19 1.9705 -0.6923 5.6307 C.ar 1 0.0000 26 C20 1.0147 0.0565 4.9402 C.ar 1 0.0000 27 C21 0.8305 -0.2950 9.2140 C.3 1 0.0000 28 C22 -1.1556 1.2592 7.8111 C.3 1 0.0000 29 O3 -1.3763 3.3024 6.1576 O.2 1 0.0000 30 H1 -3.6261 0.9570 3.8774 H 1 0.0000 31 H2 -5.2981 -0.3631 4.9853 H 1 0.0000 32 H3 -5.9874 3.1489 6.8971 H 1 0.0000 33 H4 -2.4120 4.2239 6.8861 H 1 0.0000 34 H5 -3.6938 4.0313 8.1060 H 1 0.0000 35 H6 -4.0078 4.9683 6.6256 H 1 0.0000 36 H7 -0.5704 -2.6294 4.0827 H 1 0.0000 37 H8 -0.7384 -3.5424 6.3892 H 1 0.0000 38 H9 -3.5671 -0.4898 7.4066 H 1 0.0000 39 H10 -3.3024 -2.0126 9.8499 H 1 0.0000 40 H11 -4.1344 -1.7128 8.3061 H 1 0.0000 41 H12 -2.8045 -0.6485 8.8207 H 1 0.0000 42 H13 -1.8471 -1.4189 1.4178 H 1 0.0000 43 H14 -2.8574 -2.2760 2.6060 H 1 0.0000 44 H15 -1.0833 -2.3888 2.6994 H 1 0.0000 45 H16 -1.0936 1.4644 3.9075 H 1 0.0000 46 H17 2.6644 -1.3901 7.5414 H 1 0.0000 47 H18 2.7595 -1.1872 5.0831 H 1 0.0000 48 H19 1.0739 0.1272 3.8641 H 1 0.0000 49 H20 1.6552 -0.9159 9.5624 H 1 0.0000 50 H21 -0.1163 -0.7553 9.4986 H 1 0.0000 51 H22 0.9032 0.6943 9.6662 H 1 0.0000 52 H23 -1.0365 1.0523 8.8751 H 1 0.0000 53 H24 -2.1224 0.8855 7.4739 H 1 0.0000 54 H25 -1.1035 2.3356 7.6436 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 2 7 6 7 1 8 4 8 2 9 2 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 13 15 1 17 15 16 1 18 10 17 1 19 17 18 1 20 1 19 1 21 19 20 1 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 23 27 1 30 22 28 1 31 19 29 2 32 2 30 1 33 3 31 1 34 5 32 1 35 7 33 1 36 7 34 1 37 7 35 1 38 11 36 1 39 12 37 1 40 14 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 18 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @MOLECULE Ambinter-CTI-STOL-0000025_1_7 54 56 0 0 0 SMALL NO_CHARGES VDW energy = 17.646794 @ATOM 1 C1 -3.1639 2.0270 5.6551 C.2 1 0.0000 2 C2 -3.6960 0.8083 4.9550 C.3 1 0.0000 3 N1 -5.0866 0.5683 5.3137 N.am 1 0.0000 4 C3 -5.8905 1.4483 5.9570 C.2 1 0.0000 5 N2 -5.2920 2.5691 6.4495 N.am 1 0.0000 6 C4 -3.9513 2.8657 6.3529 C.2 1 0.0000 7 C5 -3.4848 4.1058 7.0389 C.3 1 0.0000 8 S1 -7.1584 1.2714 6.1157 S.2 1 0.0000 9 C6 -2.8580 -0.4070 5.3580 C.ar 1 0.0000 10 C7 -2.3719 -1.3255 4.3894 C.ar 1 0.0000 11 C8 -1.6163 -2.4436 4.7602 C.ar 1 0.0000 12 C9 -1.3194 -2.6769 6.1051 C.ar 1 0.0000 13 C10 -1.7812 -1.7825 7.0775 C.ar 1 0.0000 14 C11 -2.5340 -0.6641 6.7176 C.ar 1 0.0000 15 O1 -1.5222 -1.9840 8.2529 0.3 1 0.0000 16 C12 -2.1298 -0.9087 8.9533 C.3 1 0.0000 17 O2 -2.6223 -1.1289 3.2118 0.3 1 0.0000 18 C13 -2.0056 -2.2049 2.5193 C.3 1 0.0000 19 C14 -1.8250 2.3080 5.5890 C.2 1 0.0000 20 N3 -1.0241 1.5212 4.9229 N.am 1 0.0000 21 C15 -0.1445 2.0750 3.8999 C.ar 1 0.0000 22 C16 -0.4390 3.3099 3.2616 C.ar 1 0.0000 23 C17 0.3990 3.8359 2.2710 C.ar 1 0.0000 24 C18 1.5540 3.1491 1.8911 C.ar 1 0.0000 25 C19 1.8699 1.9345 2.5099 C.ar 1 0.0000 26 C20 1.0414 1.4028 3.5010 C.ar 1 0.0000 27 C21 0.0612 5.1328 1.6169 C.3 1 0.0000 28 C22 -1.6677 4.0550 3.6607 C.3 1 0.0000 29 O3 -1.3763 3.3024 6.1576 O.2 1 0.0000 30 H1 -3.6261 0.9570 3.8774 H 1 0.0000 31 H2 -5.2981 -0.3631 4.9853 H 1 0.0000 32 H3 -5.9874 3.1489 6.8971 H 1 0.0000 33 H4 -2.4120 4.2239 6.8861 H 1 0.0000 34 H5 -3.6938 4.0313 8.1060 H 1 0.0000 35 H6 -4.0078 4.9683 6.6256 H 1 0.0000 36 H7 -1.2600 -3.1304 4.0059 H 1 0.0000 37 H8 -0.7387 -3.5382 6.4025 H 1 0.0000 38 H9 -2.8741 0.0144 7.4860 H 1 0.0000 39 H10 -1.9420 -1.0179 10.0206 H 1 0.0000 40 H11 -3.2040 -0.9172 8.7706 H 1 0.0000 41 H12 -1.7097 0.0346 8.6042 H 1 0.0000 42 H13 -2.1856 -2.1002 1.4506 H 1 0.0000 43 H14 -2.4248 -3.1482 2.8689 H 1 0.0000 44 H15 -0.9322 -2.1910 2.7106 H 1 0.0000 45 H16 -1.0143 0.5207 5.1176 H 1 0.0000 46 H17 2.2050 3.5442 1.1259 H 1 0.0000 47 H18 2.7640 1.4026 2.2187 H 1 0.0000 48 H19 1.3088 0.4666 3.9683 H 1 0.0000 49 H20 0.8244 5.3776 0.8788 H 1 0.0000 50 H21 0.0199 5.9192 2.3713 H 1 0.0000 51 H22 -0.9082 5.0509 1.1249 H 1 0.0000 52 H23 -1.7435 4.9733 3.0775 H 1 0.0000 53 H24 -1.6156 4.3010 4.7213 H 1 0.0000 54 H25 -2.5450 3.4343 3.4743 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 2 7 6 7 1 8 4 8 2 9 2 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 13 15 1 17 15 16 1 18 10 17 1 19 17 18 1 20 1 19 1 21 19 20 1 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 23 27 1 30 22 28 1 31 19 29 2 32 2 30 1 33 3 31 1 34 5 32 1 35 7 33 1 36 7 34 1 37 7 35 1 38 11 36 1 39 12 37 1 40 14 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 18 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @MOLECULE Ambinter-CTI-STOL-0000025_1_8 54 56 0 0 0 SMALL NO_CHARGES VDW energy = 26.548498 @ATOM 1 C1 -3.1639 2.0270 5.6551 C.2 1 0.0000 2 C2 -3.6960 0.8083 4.9550 C.3 1 0.0000 3 N1 -5.0866 0.5683 5.3137 N.am 1 0.0000 4 C3 -5.8905 1.4483 5.9570 C.2 1 0.0000 5 N2 -5.2920 2.5691 6.4495 N.am 1 0.0000 6 C4 -3.9513 2.8657 6.3529 C.2 1 0.0000 7 C5 -3.4848 4.1058 7.0389 C.3 1 0.0000 8 S1 -7.1584 1.2714 6.1157 S.2 1 0.0000 9 C6 -2.8580 -0.4070 5.3580 C.ar 1 0.0000 10 C7 -2.7583 -0.8214 6.7131 C.ar 1 0.0000 11 C8 -1.9815 -1.9254 7.0823 C.ar 1 0.0000 12 C9 -1.2852 -2.6509 6.1126 C.ar 1 0.0000 13 C10 -1.3731 -2.2664 4.7697 C.ar 1 0.0000 14 C11 -2.1463 -1.1681 4.3916 C.ar 1 0.0000 15 O1 -0.7664 -2.8993 3.9210 0.3 1 0.0000 16 C12 -0.0976 -3.9273 4.6365 C.3 1 0.0000 17 O2 -3.3655 -0.1971 7.5674 0.3 1 0.0000 18 C13 -3.0620 -0.8541 8.7896 C.3 1 0.0000 19 C14 -1.8250 2.3080 5.5890 C.2 1 0.0000 20 N3 -1.3480 3.3630 6.1920 N.am 1 0.0000 21 C15 -0.9705 4.5375 5.4142 C.ar 1 0.0000 22 C16 0.2298 5.2484 5.6845 C.ar 1 0.0000 23 C17 0.5864 6.3831 4.9458 C.ar 1 0.0000 24 C18 -0.2398 6.8390 3.9165 C.ar 1 0.0000 25 C19 -1.4236 6.1519 3.6259 C.ar 1 0.0000 26 C20 -1.7868 5.0175 4.3556 C.ar 1 0.0000 27 C21 1.8511 7.1101 5.2556 C.3 1 0.0000 28 C22 1.1226 4.7698 6.7791 C.3 1 0.0000 29 O3 -1.0710 1.5660 4.9610 O.2 1 0.0000 30 H1 -3.6261 0.9570 3.8774 H 1 0.0000 31 H2 -5.2981 -0.3631 4.9853 H 1 0.0000 32 H3 -5.9874 3.1489 6.8971 H 1 0.0000 33 H4 -2.4120 4.2239 6.8861 H 1 0.0000 34 H5 -3.6938 4.0313 8.1060 H 1 0.0000 35 H6 -4.0078 4.9683 6.6256 H 1 0.0000 36 H7 -1.9182 -2.2200 8.1200 H 1 0.0000 37 H8 -0.6808 -3.5034 6.3870 H 1 0.0000 38 H9 -2.2026 -0.8947 3.3483 H 1 0.0000 39 H10 0.4721 -4.5426 3.9413 H 1 0.0000 40 H11 -0.8307 -4.5464 5.1530 H 1 0.0000 41 H12 0.5784 -3.4807 5.3657 H 1 0.0000 42 H13 -3.5721 -0.3508 9.6094 H 1 0.0000 43 H14 -1.9856 -0.8261 8.9581 H 1 0.0000 44 H15 -3.3948 -1.8910 8.7358 H 1 0.0000 45 H16 -1.2392 3.3652 7.2055 H 1 0.0000 46 H17 0.0243 7.7148 3.3432 H 1 0.0000 47 H18 -2.0632 6.5020 2.8286 H 1 0.0000 48 H19 -2.7025 4.5005 4.1094 H 1 0.0000 49 H20 1.9573 7.9590 4.5809 H 1 0.0000 50 H21 2.6980 6.4352 5.1266 H 1 0.0000 51 H22 1.8239 7.4651 6.2861 H 1 0.0000 52 H23 1.9919 5.4239 6.8534 H 1 0.0000 53 H24 1.4499 3.7529 6.5631 H 1 0.0000 54 H25 0.5776 4.7834 7.7237 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 2 7 6 7 1 8 4 8 2 9 2 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 13 15 1 17 15 16 1 18 10 17 1 19 17 18 1 20 1 19 1 21 19 20 1 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 23 27 1 30 22 28 1 31 19 29 2 32 2 30 1 33 3 31 1 34 5 32 1 35 7 33 1 36 7 34 1 37 7 35 1 38 11 36 1 39 12 37 1 40 14 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 18 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @MOLECULE Ambinter-CTI-STOL-0000025_1_9 54 56 0 0 0 SMALL NO_CHARGES VDW energy = 26.619476 @ATOM 1 C1 -3.1639 2.0270 5.6551 C.2 1 0.0000 2 C2 -3.6960 0.8083 4.9550 C.3 1 0.0000 3 N1 -5.0866 0.5683 5.3137 N.am 1 0.0000 4 C3 -5.8905 1.4483 5.9570 C.2 1 0.0000 5 N2 -5.2920 2.5691 6.4495 N.am 1 0.0000 6 C4 -3.9513 2.8657 6.3529 C.2 1 0.0000 7 C5 -3.4848 4.1058 7.0389 C.3 1 0.0000 8 S1 -7.1584 1.2714 6.1157 S.2 1 0.0000 9 C6 -2.8580 -0.4070 5.3580 C.ar 1 0.0000 10 C7 -3.0262 -1.6662 4.7224 C.ar 1 0.0000 11 C8 -2.2682 -2.7803 5.1003 C.ar 1 0.0000 12 C9 -1.3182 -2.6716 6.1187 C.ar 1 0.0000 13 C10 -1.1292 -1.4397 6.7555 C.ar 1 0.0000 14 C11 -1.8790 -0.3228 6.3847 C.ar 1 0.0000 15 O1 -0.2992 -1.3424 7.6448 0.3 1 0.0000 16 C12 0.2677 -2.6388 7.7626 C.3 1 0.0000 17 O2 -3.8504 -1.7711 3.8291 0.3 1 0.0000 18 C13 -3.8914 -3.1582 3.5263 C.3 1 0.0000 19 C14 -1.8250 2.3080 5.5890 C.2 1 0.0000 20 N3 -1.0241 1.5212 4.9229 N.am 1 0.0000 21 C15 -1.0350 1.5370 3.4647 C.ar 1 0.0000 22 C16 -1.3836 2.7091 2.7408 C.ar 1 0.0000 23 C17 -1.4059 2.7212 1.3410 C.ar 1 0.0000 24 C18 -1.0788 1.5686 0.6237 C.ar 1 0.0000 25 C19 -0.7249 0.4036 1.3132 C.ar 1 0.0000 26 C20 -0.6975 0.3823 2.7097 C.ar 1 0.0000 27 C21 -1.7793 3.9661 0.6096 C.3 1 0.0000 28 C22 -1.7317 3.9477 3.4951 C.3 1 0.0000 29 O3 -1.3763 3.3024 6.1576 O.2 1 0.0000 30 H1 -3.6261 0.9570 3.8774 H 1 0.0000 31 H2 -5.2981 -0.3631 4.9853 H 1 0.0000 32 H3 -5.9874 3.1489 6.8971 H 1 0.0000 33 H4 -2.4120 4.2239 6.8861 H 1 0.0000 34 H5 -3.6938 4.0313 8.1060 H 1 0.0000 35 H6 -4.0078 4.9683 6.6256 H 1 0.0000 36 H7 -2.4159 -3.7290 4.6045 H 1 0.0000 37 H8 -0.7292 -3.5259 6.4199 H 1 0.0000 38 H9 -1.7106 0.6182 6.8873 H 1 0.0000 39 H10 1.0261 -2.6341 8.5444 H 1 0.0000 40 H11 0.7244 -2.9230 6.8149 H 1 0.0000 41 H12 -0.5139 -3.3544 8.0177 H 1 0.0000 42 H13 -4.6119 -3.3353 2.7295 H 1 0.0000 43 H14 -4.1873 -3.7143 4.4157 H 1 0.0000 44 H15 -2.9035 -3.4878 3.2034 H 1 0.0000 45 H16 -0.3923 0.8961 5.4221 H 1 0.0000 46 H17 -1.0962 1.5663 -0.4557 H 1 0.0000 47 H18 -0.4698 -0.4887 0.7600 H 1 0.0000 48 H19 -0.4158 -0.5270 3.2197 H 1 0.0000 49 H20 -1.7397 3.7831 -0.4637 H 1 0.0000 50 H21 -1.0802 4.7620 0.8686 H 1 0.0000 51 H22 -2.7893 4.2646 0.8912 H 1 0.0000 52 H23 -1.9734 4.7467 2.7934 H 1 0.0000 53 H24 -0.8844 4.2487 4.1112 H 1 0.0000 54 H25 -2.5944 3.7534 4.1335 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 2 7 6 7 1 8 4 8 2 9 2 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 13 15 1 17 15 16 1 18 10 17 1 19 17 18 1 20 1 19 1 21 19 20 1 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 23 27 1 30 22 28 1 31 19 29 2 32 2 30 1 33 3 31 1 34 5 32 1 35 7 33 1 36 7 34 1 37 7 35 1 38 11 36 1 39 12 37 1 40 14 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 18 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @MOLECULE Ambinter-CTI-STOL-0000025_1_10 54 56 0 0 0 SMALL NO_CHARGES VDW energy = 29.304275 @ATOM 1 C1 -3.1639 2.0270 5.6551 C.2 1 0.0000 2 C2 -3.6960 0.8083 4.9550 C.3 1 0.0000 3 N1 -5.0866 0.5683 5.3137 N.am 1 0.0000 4 C3 -5.8905 1.4483 5.9570 C.2 1 0.0000 5 N2 -5.2920 2.5691 6.4495 N.am 1 0.0000 6 C4 -3.9513 2.8657 6.3529 C.2 1 0.0000 7 C5 -3.4848 4.1058 7.0389 C.3 1 0.0000 8 S1 -7.1584 1.2714 6.1157 S.2 1 0.0000 9 C6 -2.8580 -0.4070 5.3580 C.ar 1 0.0000 10 C7 -2.2511 -0.4961 6.6393 C.ar 1 0.0000 11 C8 -1.4744 -1.6022 7.0024 C.ar 1 0.0000 12 C9 -1.2832 -2.6530 6.1020 C.ar 1 0.0000 13 C10 -1.8766 -2.5916 4.8359 C.ar 1 0.0000 14 C11 -2.6540 -1.4937 4.4652 C.ar 1 0.0000 15 O1 -1.7116 -3.5089 4.0482 0.3 1 0.0000 16 C12 -0.8883 -4.4399 4.7347 C.3 1 0.0000 17 O2 -2.4150 0.4143 7.4346 0.3 1 0.0000 18 C13 -1.6935 0.0249 8.5945 C.3 1 0.0000 19 C14 -1.8250 2.3080 5.5890 C.2 1 0.0000 20 N3 -1.0241 1.5212 4.9229 N.am 1 0.0000 21 C15 -1.2867 1.2366 3.5169 C.ar 1 0.0000 22 C16 -1.8594 2.2143 2.6593 C.ar 1 0.0000 23 C17 -2.1227 1.9374 1.3124 C.ar 1 0.0000 24 C18 -1.8205 0.6816 0.7817 C.ar 1 0.0000 25 C19 -1.2492 -0.2959 1.6039 C.ar 1 0.0000 26 C20 -0.9805 -0.0284 2.9483 C.ar 1 0.0000 27 C21 -2.7276 2.9833 0.4383 C.3 1 0.0000 28 C22 -2.1836 3.5606 3.2130 C.3 1 0.0000 29 O3 -1.3763 3.3024 6.1576 O.2 1 0.0000 30 H1 -3.6261 0.9570 3.8774 H 1 0.0000 31 H2 -5.2981 -0.3631 4.9853 H 1 0.0000 32 H3 -5.9874 3.1489 6.8971 H 1 0.0000 33 H4 -2.4120 4.2239 6.8861 H 1 0.0000 34 H5 -3.6938 4.0313 8.1060 H 1 0.0000 35 H6 -4.0078 4.9683 6.6256 H 1 0.0000 36 H7 -1.0199 -1.6464 7.9817 H 1 0.0000 37 H8 -0.6836 -3.5106 6.3713 H 1 0.0000 38 H9 -3.1060 -1.4724 3.4846 H 1 0.0000 39 H10 -0.6938 -5.2969 4.0910 H 1 0.0000 40 H11 -1.3941 -4.7732 5.6405 H 1 0.0000 41 H12 0.0550 -3.9627 5.0005 H 1 0.0000 42 H13 -1.7915 0.7939 9.3589 H 1 0.0000 43 H14 -0.6416 -0.1043 8.3401 H 1 0.0000 44 H15 -2.0945 -0.9163 8.9716 H 1 0.0000 45 H16 -0.2164 1.1060 5.3857 H 1 0.0000 46 H17 -2.0228 0.4568 -0.2546 H 1 0.0000 47 H18 -1.0130 -1.2675 1.1947 H 1 0.0000 48 H19 -0.5341 -0.7969 3.5619 H 1 0.0000 49 H20 -2.8565 2.5863 -0.5681 H 1 0.0000 50 H21 -2.0696 3.8523 0.4045 H 1 0.0000 51 H22 -3.6971 3.2779 0.8405 H 1 0.0000 52 H23 -2.6138 4.1841 2.4286 H 1 0.0000 53 H24 -1.2740 4.0274 3.5908 H 1 0.0000 54 H25 -2.9026 3.4549 4.0263 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 2 7 6 7 1 8 4 8 2 9 2 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 9 14 ar 16 13 15 1 17 15 16 1 18 10 17 1 19 17 18 1 20 1 19 1 21 19 20 1 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 23 27 1 30 22 28 1 31 19 29 2 32 2 30 1 33 3 31 1 34 5 32 1 35 7 33 1 36 7 34 1 37 7 35 1 38 11 36 1 39 12 37 1 40 14 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 18 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @MOLECULE Specs-AG-690/36160018_1_1 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -60.756551 @ATOM 1 C1 1.8446 5.2530 4.3395 C.ar 1 0.0000 2 C2 2.1864 5.0670 5.6766 C.ar 1 0.0000 3 C3 3.3329 4.3488 5.9653 C.ar 1 0.0000 4 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 5 C4 3.8024 3.9729 3.7374 C.ar 1 0.0000 6 C5 2.6639 4.6834 3.3579 C.ar 1 0.0000 7 C6 2.3109 4.8422 1.9170 C.1 1 0.0000 8 N2 1.9579 5.0010 0.4761 N.1 1 0.0000 9 N3 4.6348 3.4118 2.9193 N.3 1 0.0000 10 O1 3.5130 4.2730 7.1690 0.3 1 0.0000 11 C7 4.4963 3.2606 7.3304 C.3 1 0.0000 12 C8 1.3579 5.6157 6.7895 C.1 1 0.0000 13 N4 0.5295 6.1644 7.9025 N.1 1 0.0000 14 C9 0.6410 6.0350 3.9350 C.ar 1 0.0000 15 C10 0.6287 7.4562 3.9874 C.ar 1 0.0000 16 C11 -0.5054 8.1886 3.6203 C.ar 1 0.0000 17 C12 -1.6586 7.5299 3.1850 C.ar 1 0.0000 18 C13 -1.6685 6.1321 3.1181 C.ar 1 0.0000 19 C14 -0.5424 5.3919 3.4808 C.ar 1 0.0000 20 O2 -0.5432 4.1736 3.4176 0.3 1 0.0000 21 C15 -1.7370 3.8428 2.7227 C.3 1 0.0000 22 C16 -1.7229 2.3548 2.3646 C.3 1 0.0000 23 H1 4.4799 3.4722 1.9130 H 1 0.0000 24 H2 5.4454 2.9094 3.2813 H 1 0.0000 25 H3 4.7141 3.1316 8.3904 H 1 0.0000 26 H4 5.4066 3.5513 6.8055 H 1 0.0000 27 H5 4.1227 2.3225 6.9191 H 1 0.0000 28 H6 1.5167 7.9748 4.3186 H 1 0.0000 29 H7 -0.4934 9.2671 3.6732 H 1 0.0000 30 H8 -2.5400 8.0859 2.9003 H 1 0.0000 31 H9 -2.5588 5.6212 2.7810 H 1 0.0000 32 H10 -1.8017 4.4352 1.8101 H 1 0.0000 33 H11 -2.5980 4.0564 3.3566 H 1 0.0000 34 H12 -2.6394 2.1012 1.8312 H 1 0.0000 35 H13 -1.6582 1.7625 3.2772 H 1 0.0000 36 H14 -0.8622 2.1422 1.7307 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 3 9 5 9 1 10 3 10 1 11 10 11 1 12 2 12 1 13 12 13 3 14 1 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 19 20 1 22 20 21 1 23 21 22 1 24 9 23 1 25 9 24 1 26 11 25 1 27 11 26 1 28 11 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 33 21 32 1 34 21 33 1 35 22 34 1 36 22 35 1 37 22 36 1 @MOLECULE Specs-AG-690/36160018_1_2 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -52.730171 @ATOM 1 C1 1.8446 5.2530 4.3395 C.ar 1 0.0000 2 C2 2.1864 5.0670 5.6766 C.ar 1 0.0000 3 C3 3.3329 4.3488 5.9653 C.ar 1 0.0000 4 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 5 C4 3.8024 3.9729 3.7374 C.ar 1 0.0000 6 C5 2.6639 4.6834 3.3579 C.ar 1 0.0000 7 C6 2.3109 4.8422 1.9170 C.1 1 0.0000 8 N2 1.9579 5.0010 0.4761 N.1 1 0.0000 9 N3 4.6348 3.4118 2.9193 N.3 1 0.0000 10 O1 3.5130 4.2730 7.1690 0.3 1 0.0000 11 C7 3.4066 2.8888 7.4700 C.3 1 0.0000 12 C8 1.3579 5.6157 6.7895 C.1 1 0.0000 13 N4 0.5295 6.1644 7.9025 N.1 1 0.0000 14 C9 0.6410 6.0350 3.9350 C.ar 1 0.0000 15 C10 -0.6269 5.8083 4.5379 C.ar 1 0.0000 16 C11 -1.7585 6.5332 4.1485 C.ar 1 0.0000 17 C12 -1.6614 7.5087 3.1524 C.ar 1 0.0000 18 C13 -0.4229 7.7549 2.5491 C.ar 1 0.0000 19 C14 0.7122 7.0384 2.9308 C.ar 1 0.0000 20 O2 1.7956 7.2539 2.4132 0.3 1 0.0000 21 C15 2.6150 7.7410 3.4661 C.3 1 0.0000 22 C16 1.9621 8.9763 4.0908 C.3 1 0.0000 23 H1 4.4799 3.4722 1.9130 H 1 0.0000 24 H2 5.4454 2.9094 3.2813 H 1 0.0000 25 H3 3.5568 2.7370 8.5387 H 1 0.0000 26 H4 4.1654 2.3369 6.9148 H 1 0.0000 27 H5 2.4163 2.5307 7.1876 H 1 0.0000 28 H6 -0.7113 5.0593 5.3119 H 1 0.0000 29 H7 -2.7122 6.3402 4.6168 H 1 0.0000 30 H8 -2.5292 8.0732 2.8436 H 1 0.0000 31 H9 -0.3459 8.5092 1.7795 H 1 0.0000 32 H10 3.5942 8.0093 3.0697 H 1 0.0000 33 H11 2.7299 6.9670 4.2255 H 1 0.0000 34 H12 2.5912 9.3499 4.8990 H 1 0.0000 35 H13 0.9829 8.7080 4.4872 H 1 0.0000 36 H14 1.8479 9.7496 3.3313 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 3 9 5 9 1 10 3 10 1 11 10 11 1 12 2 12 1 13 12 13 3 14 1 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 19 20 1 22 20 21 1 23 21 22 1 24 9 23 1 25 9 24 1 26 11 25 1 27 11 26 1 28 11 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 33 21 32 1 34 21 33 1 35 22 34 1 36 22 35 1 37 22 36 1 @MOLECULE Specs-AG-690/36160018_1_3 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -51.100339 @ATOM 1 C1 1.8446 5.2530 4.3395 C.ar 1 0.0000 2 C2 2.1864 5.0670 5.6766 C.ar 1 0.0000 3 C3 3.3329 4.3488 5.9653 C.ar 1 0.0000 4 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 5 C4 3.8024 3.9729 3.7374 C.ar 1 0.0000 6 C5 2.6639 4.6834 3.3579 C.ar 1 0.0000 7 C6 2.3109 4.8422 1.9170 C.1 1 0.0000 8 N2 1.9579 5.0010 0.4761 N.1 1 0.0000 9 N3 4.6348 3.4118 2.9193 N.3 1 0.0000 10 O1 3.5130 4.2730 7.1690 0.3 1 0.0000 11 C7 4.8907 3.9592 7.3154 C.3 1 0.0000 12 C8 1.3579 5.6157 6.7895 C.1 1 0.0000 13 N4 0.5295 6.1644 7.9025 N.1 1 0.0000 14 C9 0.6410 6.0350 3.9350 C.ar 1 0.0000 15 C10 0.7326 7.1088 3.0071 C.ar 1 0.0000 16 C11 -0.3950 7.8506 2.6382 C.ar 1 0.0000 17 C12 -1.6474 7.5427 3.1766 C.ar 1 0.0000 18 C13 -1.7641 6.4858 4.0864 C.ar 1 0.0000 19 C14 -0.6462 5.7389 4.4603 C.ar 1 0.0000 20 O2 -0.7434 4.8121 5.2475 0.3 1 0.0000 21 C15 -2.1399 4.5943 5.3875 C.3 1 0.0000 22 C16 -2.3834 3.1938 5.9550 C.3 1 0.0000 23 H1 4.4799 3.4722 1.9130 H 1 0.0000 24 H2 5.4454 2.9094 3.2813 H 1 0.0000 25 H3 5.1330 3.8734 8.3744 H 1 0.0000 26 H4 5.4930 4.7503 6.8681 H 1 0.0000 27 H5 5.1029 3.0135 6.8160 H 1 0.0000 28 H6 1.6956 7.3518 2.5820 H 1 0.0000 29 H7 -0.3005 8.6652 1.9356 H 1 0.0000 30 H8 -2.5241 8.1099 2.8993 H 1 0.0000 31 H9 -2.7316 6.2459 4.5030 H 1 0.0000 32 H10 -2.6201 4.6795 4.4127 H 1 0.0000 33 H11 -2.5581 5.3392 6.0651 H 1 0.0000 34 H12 -3.4554 3.0270 6.0624 H 1 0.0000 35 H13 -1.9032 3.1087 6.9298 H 1 0.0000 36 H14 -1.9654 2.4499 5.2771 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 3 9 5 9 1 10 3 10 1 11 10 11 1 12 2 12 1 13 12 13 3 14 1 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 19 20 1 22 20 21 1 23 21 22 1 24 9 23 1 25 9 24 1 26 11 25 1 27 11 26 1 28 11 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 33 21 32 1 34 21 33 1 35 22 34 1 36 22 35 1 37 22 36 1 @MOLECULE Specs-AG-690/36160018_1_4 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -26.345320 @ATOM 1 C1 1.8446 5.2530 4.3395 C.ar 1 0.0000 2 C2 2.1864 5.0670 5.6766 C.ar 1 0.0000 3 C3 3.3329 4.3488 5.9653 C.ar 1 0.0000 4 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 5 C4 3.8024 3.9729 3.7374 C.ar 1 0.0000 6 C5 2.6639 4.6834 3.3579 C.ar 1 0.0000 7 C6 2.3109 4.8422 1.9170 C.1 1 0.0000 8 N2 1.9579 5.0010 0.4761 N.1 1 0.0000 9 N3 4.6348 3.4118 2.9193 N.3 1 0.0000 10 O1 3.5130 4.2730 7.1690 0.3 1 0.0000 11 C7 4.3688 3.1526 7.3427 C.3 1 0.0000 12 C8 1.3579 5.6157 6.7895 C.1 1 0.0000 13 N4 0.5295 6.1644 7.9025 N.1 1 0.0000 14 C9 0.6410 6.0350 3.9350 C.ar 1 0.0000 15 C10 0.7592 7.3144 3.3253 C.ar 1 0.0000 16 C11 -0.3708 8.0532 2.9582 C.ar 1 0.0000 17 C12 -1.6512 7.5393 3.1812 C.ar 1 0.0000 18 C13 -1.7931 6.2792 3.7733 C.ar 1 0.0000 19 C14 -0.6728 5.5335 4.1423 C.ar 1 0.0000 20 O2 -0.7906 4.4316 4.6523 0.3 1 0.0000 21 C15 -2.1513 4.3559 5.0525 C.3 1 0.0000 22 C16 -2.4267 5.4118 6.1257 C.3 1 0.0000 23 H1 4.4799 3.4722 1.9130 H 1 0.0000 24 H2 5.4454 2.9094 3.2813 H 1 0.0000 25 H3 4.5787 3.0169 8.4034 H 1 0.0000 26 H4 5.3029 3.3224 6.8066 H 1 0.0000 27 H5 3.8816 2.2592 6.9512 H 1 0.0000 28 H6 1.7447 7.7185 3.1448 H 1 0.0000 29 H7 -0.2569 9.0251 2.5013 H 1 0.0000 30 H8 -2.5302 8.1021 2.9025 H 1 0.0000 31 H9 -2.7821 5.8800 3.9457 H 1 0.0000 32 H10 -2.3559 3.3649 5.4574 H 1 0.0000 33 H11 -2.7944 4.5365 4.1908 H 1 0.0000 34 H12 -3.4712 5.3535 6.4327 H 1 0.0000 35 H13 -2.2220 6.4029 5.7208 H 1 0.0000 36 H14 -1.7836 5.2304 6.9868 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 3 9 5 9 1 10 3 10 1 11 10 11 1 12 2 12 1 13 12 13 3 14 1 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 19 20 1 22 20 21 1 23 21 22 1 24 9 23 1 25 9 24 1 26 11 25 1 27 11 26 1 28 11 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 33 21 32 1 34 21 33 1 35 22 34 1 36 22 35 1 37 22 36 1 @MOLECULE Specs-AG-690/36160018_1_5 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -22.735962 @ATOM 1 C1 1.8446 5.2530 4.3395 C.ar 1 0.0000 2 C2 2.1864 5.0670 5.6766 C.ar 1 0.0000 3 C3 3.3329 4.3488 5.9653 C.ar 1 0.0000 4 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 5 C4 3.8024 3.9729 3.7374 C.ar 1 0.0000 6 C5 2.6639 4.6834 3.3579 C.ar 1 0.0000 7 C6 2.3109 4.8422 1.9170 C.1 1 0.0000 8 N2 1.9579 5.0010 0.4761 N.1 1 0.0000 9 N3 4.6348 3.4118 2.9193 N.3 1 0.0000 10 O1 3.5130 4.2730 7.1690 0.3 1 0.0000 11 C7 4.6762 5.0499 7.4162 C.3 1 0.0000 12 C8 1.3579 5.6157 6.7895 C.1 1 0.0000 13 N4 0.5295 6.1644 7.9025 N.1 1 0.0000 14 C9 0.6410 6.0350 3.9350 C.ar 1 0.0000 15 C10 0.1528 7.1080 4.7305 C.ar 1 0.0000 16 C11 -0.9843 7.8326 4.3571 C.ar 1 0.0000 17 C12 -1.6659 7.5155 3.1789 C.ar 1 0.0000 18 C13 -1.2006 6.4682 2.3757 C.ar 1 0.0000 19 C14 -0.0669 5.7398 2.7383 C.ar 1 0.0000 20 O2 0.3471 4.8305 2.0382 0.3 1 0.0000 21 C15 -0.7225 3.8981 1.9769 C.3 1 0.0000 22 C16 -1.0426 3.3958 3.3869 C.3 1 0.0000 23 H1 4.4799 3.4722 1.9130 H 1 0.0000 24 H2 5.4454 2.9094 3.2813 H 1 0.0000 25 H3 4.9055 5.0318 8.4814 H 1 0.0000 26 H4 4.5000 6.0785 7.1003 H 1 0.0000 27 H5 5.5153 4.6360 6.8565 H 1 0.0000 28 H6 0.6753 7.3637 5.6409 H 1 0.0000 29 H7 -1.3398 8.6403 4.9797 H 1 0.0000 30 H8 -2.5455 8.0680 2.8821 H 1 0.0000 31 H9 -1.7259 6.2221 1.4642 H 1 0.0000 32 H10 -0.4342 3.0557 1.3482 H 1 0.0000 33 H11 -1.6034 4.3823 1.5545 H 1 0.0000 34 H12 -1.8637 2.6801 3.3395 H 1 0.0000 35 H13 -1.3309 4.2382 4.0156 H 1 0.0000 36 H14 -0.1618 2.9117 3.8083 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 3 9 5 9 1 10 3 10 1 11 10 11 1 12 2 12 1 13 12 13 3 14 1 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 19 20 1 22 20 21 1 23 21 22 1 24 9 23 1 25 9 24 1 26 11 25 1 27 11 26 1 28 11 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 33 21 32 1 34 21 33 1 35 22 34 1 36 22 35 1 37 22 36 1 @MOLECULE Specs-AG-690/36160018_1_6 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -8.058683 @ATOM 1 C1 1.8446 5.2530 4.3395 C.ar 1 0.0000 2 C2 2.1864 5.0670 5.6766 C.ar 1 0.0000 3 C3 3.3329 4.3488 5.9653 C.ar 1 0.0000 4 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 5 C4 3.8024 3.9729 3.7374 C.ar 1 0.0000 6 C5 2.6639 4.6834 3.3579 C.ar 1 0.0000 7 C6 2.3109 4.8422 1.9170 C.1 1 0.0000 8 N2 1.9579 5.0010 0.4761 N.1 1 0.0000 9 N3 4.6348 3.4118 2.9193 N.3 1 0.0000 10 O1 3.5130 4.2730 7.1690 0.3 1 0.0000 11 C7 4.1876 3.0380 7.3626 C.3 1 0.0000 12 C8 1.3579 5.6157 6.7895 C.1 1 0.0000 13 N4 0.5295 6.1644 7.9025 N.1 1 0.0000 14 C9 0.6410 6.0350 3.9350 C.ar 1 0.0000 15 C10 0.7173 7.0532 2.9450 C.ar 1 0.0000 16 C11 -0.4097 7.7955 2.5756 C.ar 1 0.0000 17 C12 -1.6466 7.5433 3.1754 C.ar 1 0.0000 18 C13 -1.7484 6.5415 4.1472 C.ar 1 0.0000 19 C14 -0.6309 5.7945 4.5223 C.ar 1 0.0000 20 O2 -0.7154 4.9153 5.3637 0.3 1 0.0000 21 C15 -2.0508 4.9916 5.8415 C.3 1 0.0000 22 C16 -2.2331 6.2837 6.6414 C.3 1 0.0000 23 H1 4.4799 3.4722 1.9130 H 1 0.0000 24 H2 5.4454 2.9094 3.2813 H 1 0.0000 25 H3 4.3863 2.8952 8.4245 H 1 0.0000 26 H4 5.1305 3.0494 6.8152 H 1 0.0000 27 H5 3.5639 2.2220 6.9964 H 1 0.0000 28 H6 1.6681 7.2527 2.4725 H 1 0.0000 29 H7 -0.3269 8.5675 1.8250 H 1 0.0000 30 H8 -2.5227 8.1114 2.8982 H 1 0.0000 31 H9 -2.7039 6.3446 4.6113 H 1 0.0000 32 H10 -2.2560 4.1352 6.4837 H 1 0.0000 33 H11 -2.7402 4.9862 4.9969 H 1 0.0000 34 H12 -3.2582 6.3421 7.0080 H 1 0.0000 35 H13 -2.0278 7.1402 5.9992 H 1 0.0000 36 H14 -1.5438 6.2883 7.4856 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 3 9 5 9 1 10 3 10 1 11 10 11 1 12 2 12 1 13 12 13 3 14 1 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 19 20 1 22 20 21 1 23 21 22 1 24 9 23 1 25 9 24 1 26 11 25 1 27 11 26 1 28 11 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 33 21 32 1 34 21 33 1 35 22 34 1 36 22 35 1 37 22 36 1 @MOLECULE Specs-AG-690/36160018_1_7 36 37 0 0 0 SMALL NO_CHARGES VDW energy = 4.955401 @ATOM 1 C1 1.8446 5.2530 4.3395 C.ar 1 0.0000 2 C2 2.1864 5.0670 5.6766 C.ar 1 0.0000 3 C3 3.3329 4.3488 5.9653 C.ar 1 0.0000 4 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 5 C4 3.8024 3.9729 3.7374 C.ar 1 0.0000 6 C5 2.6639 4.6834 3.3579 C.ar 1 0.0000 7 C6 2.3109 4.8422 1.9170 C.1 1 0.0000 8 N2 1.9579 5.0010 0.4761 N.1 1 0.0000 9 N3 4.6348 3.4118 2.9193 N.3 1 0.0000 10 O1 3.5130 4.2730 7.1690 0.3 1 0.0000 11 C7 3.4301 2.8864 7.4664 C.3 1 0.0000 12 C8 1.3579 5.6157 6.7895 C.1 1 0.0000 13 N4 0.5295 6.1644 7.9025 N.1 1 0.0000 14 C9 0.6410 6.0350 3.9350 C.ar 1 0.0000 15 C10 -0.5454 6.0275 4.7192 C.ar 1 0.0000 16 C11 -1.6787 6.7509 4.3320 C.ar 1 0.0000 17 C12 -1.6638 7.5075 3.1570 C.ar 1 0.0000 18 C13 -0.5055 7.5363 2.3722 C.ar 1 0.0000 19 C14 0.6307 6.8194 2.7497 C.ar 1 0.0000 20 O2 1.6454 6.8467 2.0730 0.3 1 0.0000 21 C15 1.4911 7.9759 1.2254 C.3 1 0.0000 22 C16 0.7313 7.5651 -0.0382 C.3 1 0.0000 23 H1 4.4799 3.4722 1.9130 H 1 0.0000 24 H2 5.4454 2.9094 3.2813 H 1 0.0000 25 H3 3.5819 2.7345 8.5348 H 1 0.0000 26 H4 4.1989 2.3491 6.9105 H 1 0.0000 27 H5 2.4464 2.5120 7.1819 H 1 0.0000 28 H6 -0.5655 5.4491 5.6314 H 1 0.0000 29 H7 -2.5704 6.7261 4.9408 H 1 0.0000 30 H8 -2.5338 8.0687 2.8486 H 1 0.0000 31 H9 -0.4919 8.1213 1.4640 H 1 0.0000 32 H10 2.4733 8.3597 0.9497 H 1 0.0000 33 H11 0.9321 8.7510 1.7503 H 1 0.0000 34 H12 0.6130 8.4321 -0.6886 H 1 0.0000 35 H13 -0.2509 7.1813 0.2376 H 1 0.0000 36 H14 1.2908 6.7906 -0.5624 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 3 9 5 9 1 10 3 10 1 11 10 11 1 12 2 12 1 13 12 13 3 14 1 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 19 20 1 22 20 21 1 23 21 22 1 24 9 23 1 25 9 24 1 26 11 25 1 27 11 26 1 28 11 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 33 21 32 1 34 21 33 1 35 22 34 1 36 22 35 1 37 22 36 1 @MOLECULE Ambinter-CTI-AZAM-0001579_1_1 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 71.585220 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.1294 3.0383 -6.2660 N.am 1 0.0000 4 C3 -4.8170 3.9203 -7.2418 C.3 1 0.0000 5 C4 -4.3955 3.6010 -8.6706 C.3 1 0.0000 6 C5 -2.8818 3.6922 -8.8272 C.3 1 0.0000 7 C6 -2.1736 2.8101 -7.8045 C.3 1 0.0000 8 C7 -2.6493 3.0954 -6.3835 C.3 1 0.0000 9 O1 -5.9067 1.8996 -5.6928 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -5.2163 -1.5989 -4.1661 C.ar 1 0.0000 13 C11 -5.6872 -2.6189 -4.9992 C.ar 1 0.0000 14 C12 -5.5939 -2.4934 -6.3883 C.ar 1 0.0000 15 C13 -5.0311 -1.3373 -6.9374 C.ar 1 0.0000 16 C14 -4.5593 -0.3120 -6.1163 C.ar 1 0.0000 17 N2 -6.0244 -3.4320 -7.1705 N.pl3 1 0.0000 18 C15 -5.2347 -3.8348 -8.3279 C.3 1 0.0000 19 C16 -5.6763 -5.1950 -8.7871 C.2 1 0.0000 20 N3 -5.5452 -6.2251 -7.9968 N.am 1 0.0000 21 C17 -6.2126 -7.4560 -8.2333 C.3 1 0.0000 22 C18 -5.9555 -8.2260 -6.9451 C.3 1 0.0000 23 C19 -4.6199 -7.6666 -6.4715 C.3 1 0.0000 24 C20 -4.7246 -6.1943 -6.8383 C.3 1 0.0000 25 O2 -6.1622 -5.3383 -9.9080 O.2 1 0.0000 26 O3 -6.1809 -3.6240 -4.5151 0.3 1 0.0000 27 C21 -7.1734 -3.1505 -3.6169 C.3 1 0.0000 28 C22 -8.3212 -2.5226 -4.4094 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -4.5644 4.9576 -7.0215 H 1 0.0000 32 H2 -5.8937 3.7810 -7.1497 H 1 0.0000 33 H3 -4.8678 4.3120 -9.3494 H 1 0.0000 34 H4 -4.7192 2.5899 -8.9198 H 1 0.0000 35 H5 -2.5698 4.7268 -8.6812 H 1 0.0000 36 H6 -2.6058 3.3672 -9.8298 H 1 0.0000 37 H7 -1.1007 2.9953 -7.8609 H 1 0.0000 38 H8 -2.3753 1.7654 -8.0407 H 1 0.0000 39 H9 -2.3132 4.0902 -6.0939 H 1 0.0000 40 H10 -2.2154 2.3542 -5.7124 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -5.2943 -1.7047 -3.0940 H 1 0.0000 43 H13 -4.9605 -1.2373 -8.0109 H 1 0.0000 44 H14 -4.1330 0.5727 -6.5652 H 1 0.0000 45 H15 -6.9144 -3.8901 -6.9756 H 1 0.0000 46 H16 -4.1800 -3.8680 -8.0527 H 1 0.0000 47 H17 -5.3777 -3.1152 -9.1341 H 1 0.0000 48 H18 -5.7872 -7.9752 -9.0928 H 1 0.0000 49 H19 -7.2792 -7.3016 -8.3937 H 1 0.0000 50 H20 -5.8861 -9.2962 -7.1359 H 1 0.0000 51 H21 -6.7403 -8.0363 -6.2143 H 1 0.0000 52 H22 -3.7890 -8.1431 -6.9916 H 1 0.0000 53 H23 -4.4998 -7.7971 -5.3965 H 1 0.0000 54 H24 -3.7434 -5.7739 -7.0616 H 1 0.0000 55 H25 -5.1931 -5.6206 -6.0379 H 1 0.0000 56 H26 -6.7372 -2.4023 -2.9548 H 1 0.0000 57 H27 -7.5536 -3.9819 -3.0240 H 1 0.0000 58 H28 -9.0835 -2.1596 -3.7203 H 1 0.0000 59 H29 -8.7574 -3.2707 -5.0714 H 1 0.0000 60 H30 -7.9409 -1.6911 -5.0022 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_1_2 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 81.248072 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.1719 3.1166 -6.2257 N.am 1 0.0000 4 C3 -4.9003 3.9144 -7.2433 C.3 1 0.0000 5 C4 -4.3565 3.6568 -8.6430 C.3 1 0.0000 6 C5 -2.8583 3.9316 -8.7064 C.3 1 0.0000 7 C6 -2.1124 3.1359 -7.6406 C.3 1 0.0000 8 C7 -2.7053 3.3533 -6.2520 C.3 1 0.0000 9 O1 -5.8665 1.8251 -5.7312 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -4.3729 -0.4137 -6.0992 C.ar 1 0.0000 13 C11 -4.8648 -1.4231 -6.9330 C.ar 1 0.0000 14 C12 -5.6258 -2.4679 -6.4009 C.ar 1 0.0000 15 C13 -5.8861 -2.4980 -5.0275 C.ar 1 0.0000 16 C14 -5.3992 -1.4973 -4.1851 C.ar 1 0.0000 17 N2 -6.0888 -3.4076 -7.1630 N.pl3 1 0.0000 18 C15 -5.3004 -3.8832 -8.2934 C.3 1 0.0000 19 C16 -5.7188 -5.2829 -8.6426 C.2 1 0.0000 20 N3 -5.8207 -6.1863 -7.7065 N.am 1 0.0000 21 C17 -6.8487 -7.1660 -7.7026 C.3 1 0.0000 22 C18 -6.7001 -7.7977 -6.3251 C.3 1 0.0000 23 C19 -5.2158 -7.6270 -6.0275 C.3 1 0.0000 24 C20 -4.9109 -6.2593 -6.6187 C.3 1 0.0000 25 O2 -5.9660 -5.5779 -9.8108 O.2 1 0.0000 26 O3 -4.6316 -1.3943 -8.1302 0.3 1 0.0000 27 C21 -3.4480 -0.6201 -8.2559 C.3 1 0.0000 28 C22 -2.8796 -0.7823 -9.6667 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -4.7894 4.9734 -7.0098 H 1 0.0000 32 H2 -5.9557 3.6453 -7.2175 H 1 0.0000 33 H3 -4.8691 4.3092 -9.3508 H 1 0.0000 34 H4 -4.5393 2.6154 -8.9099 H 1 0.0000 35 H5 -2.6836 4.9955 -8.5432 H 1 0.0000 36 H6 -2.4841 3.6482 -9.6896 H 1 0.0000 37 H7 -1.0684 3.4501 -7.6312 H 1 0.0000 38 H8 -2.1710 2.0758 -7.8869 H 1 0.0000 39 H9 -2.5106 4.3798 -5.9440 H 1 0.0000 40 H10 -2.2266 2.6663 -5.5542 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -3.7846 0.3886 -6.5198 H 1 0.0000 43 H13 -6.4719 -3.3062 -4.6138 H 1 0.0000 44 H14 -5.6104 -1.5458 -3.1273 H 1 0.0000 45 H15 -7.0034 -3.8155 -6.9712 H 1 0.0000 46 H16 -4.2431 -3.8751 -8.0264 H 1 0.0000 47 H17 -5.4639 -3.2307 -9.1512 H 1 0.0000 48 H18 -6.6929 -7.9027 -8.4914 H 1 0.0000 49 H19 -7.8300 -6.7080 -7.8221 H 1 0.0000 50 H20 -6.9766 -8.8511 -6.3457 H 1 0.0000 51 H21 -7.3093 -7.2753 -5.5889 H 1 0.0000 52 H22 -4.6268 -8.4052 -6.5127 H 1 0.0000 53 H23 -5.0273 -7.6432 -4.9545 H 1 0.0000 54 H24 -3.8781 -6.2017 -6.9644 H 1 0.0000 55 H25 -5.0973 -5.4658 -5.8943 H 1 0.0000 56 H26 -2.7124 -0.9596 -7.5267 H 1 0.0000 57 H27 -3.6793 0.4295 -8.0761 H 1 0.0000 58 H28 -1.9714 -0.1877 -9.7638 H 1 0.0000 59 H29 -3.6152 -0.4427 -10.3960 H 1 0.0000 60 H30 -2.6483 -1.8319 -9.8466 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_1_3 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 91.898772 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.2649 3.2446 -6.1487 N.am 1 0.0000 4 C3 -5.0055 3.8669 -7.2742 C.3 1 0.0000 5 C4 -4.2255 3.7584 -8.5784 C.3 1 0.0000 6 C5 -2.8361 4.3701 -8.4368 C.3 1 0.0000 7 C6 -2.0860 3.7532 -7.2612 C.3 1 0.0000 8 C7 -2.9025 3.8114 -5.9741 C.3 1 0.0000 9 O1 -5.7782 1.7034 -5.8043 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -4.5008 -0.3402 -6.1148 C.ar 1 0.0000 13 C11 -4.9930 -1.3504 -6.9475 C.ar 1 0.0000 14 C12 -5.6273 -2.4688 -6.3989 C.ar 1 0.0000 15 C13 -5.7602 -2.5714 -5.0109 C.ar 1 0.0000 16 C14 -5.2715 -1.5706 -4.1697 C.ar 1 0.0000 17 N2 -6.0895 -3.4101 -7.1596 N.pl3 1 0.0000 18 C15 -6.1792 -4.7753 -6.6560 C.3 1 0.0000 19 C16 -4.8181 -5.2402 -6.2231 C.2 1 0.0000 20 N3 -3.8378 -5.2796 -7.0834 N.am 1 0.0000 21 C17 -2.4748 -5.2368 -6.6871 C.3 1 0.0000 22 C18 -1.7491 -5.0530 -8.0130 C.3 1 0.0000 23 C19 -2.6791 -5.7321 -9.0104 C.3 1 0.0000 24 C20 -4.0585 -5.3682 -8.4833 C.3 1 0.0000 25 O2 -4.6270 -5.5834 -5.0575 O.2 1 0.0000 26 O3 -4.8712 -1.2579 -8.1578 0.3 1 0.0000 27 C21 -3.6792 -0.5111 -8.3516 C.3 1 0.0000 28 C22 -3.2363 -0.6266 -9.8111 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -5.1737 4.9201 -7.0489 H 1 0.0000 32 H2 -5.9642 3.3628 -7.3910 H 1 0.0000 33 H3 -4.7686 4.2849 -9.3640 H 1 0.0000 34 H4 -4.1258 2.7063 -8.8472 H 1 0.0000 35 H5 -2.9341 5.4436 -8.2723 H 1 0.0000 36 H6 -2.2723 4.1924 -9.3520 H 1 0.0000 37 H7 -1.1535 4.2981 -7.1120 H 1 0.0000 38 H8 -1.8654 2.7111 -7.4919 H 1 0.0000 39 H9 -2.9932 4.8513 -5.6626 H 1 0.0000 40 H10 -2.3828 3.2437 -5.2024 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -4.0108 0.5193 -6.5483 H 1 0.0000 43 H13 -6.2478 -3.4363 -4.5848 H 1 0.0000 44 H14 -5.3826 -1.6757 -3.1008 H 1 0.0000 45 H15 -6.3920 -3.1957 -8.1095 H 1 0.0000 46 H16 -6.5532 -5.4285 -7.4451 H 1 0.0000 47 H17 -6.8606 -4.8053 -5.8056 H 1 0.0000 48 H18 -2.1770 -6.1670 -6.2019 H 1 0.0000 49 H19 -2.2859 -4.4001 -6.0153 H 1 0.0000 50 H20 -0.7733 -5.5368 -7.9955 H 1 0.0000 51 H21 -1.6278 -3.9965 -8.2479 H 1 0.0000 52 H22 -2.5311 -6.8119 -9.0117 H 1 0.0000 53 H23 -2.5263 -5.3423 -10.0163 H 1 0.0000 54 H24 -4.7870 -6.1449 -8.7189 H 1 0.0000 55 H25 -4.3978 -4.4151 -8.8905 H 1 0.0000 56 H26 -2.8958 -0.9021 -7.7023 H 1 0.0000 57 H27 -3.8624 0.5354 -8.1094 H 1 0.0000 58 H28 -2.3217 -0.0530 -9.9604 H 1 0.0000 59 H29 -4.0197 -0.2356 -10.4605 H 1 0.0000 60 H30 -3.0530 -1.6731 -10.0533 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_1_4 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 93.292785 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.4760 3.4226 -6.0032 N.am 1 0.0000 4 C3 -5.4798 4.2263 -6.7441 C.3 1 0.0000 5 C4 -5.0389 4.4763 -8.1809 C.3 1 0.0000 6 C5 -3.6686 5.1432 -8.2238 C.3 1 0.0000 7 C6 -2.6434 4.3340 -7.4366 C.3 1 0.0000 8 C7 -3.1230 4.0364 -6.0195 C.3 1 0.0000 9 O1 -5.5777 1.5340 -5.9426 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -4.4636 -0.3603 -6.1118 C.ar 1 0.0000 13 C11 -4.9557 -1.3703 -6.9448 C.ar 1 0.0000 14 C12 -5.6269 -2.4685 -6.3995 C.ar 1 0.0000 15 C13 -5.7968 -2.5513 -5.0141 C.ar 1 0.0000 16 C14 -5.3086 -1.5506 -4.1726 C.ar 1 0.0000 17 N2 -6.0893 -3.4094 -7.1606 N.pl3 1 0.0000 18 C15 -7.4560 -3.8847 -6.9822 C.3 1 0.0000 19 C16 -7.8951 -4.6219 -8.2149 C.2 1 0.0000 20 N3 -7.8788 -4.0229 -9.3741 N.am 1 0.0000 21 C17 -7.7828 -2.6117 -9.5007 C.3 1 0.0000 22 C18 -8.0555 -2.3919 -10.9825 C.3 1 0.0000 23 C19 -7.5541 -3.6821 -11.6189 C.3 1 0.0000 24 C20 -7.9560 -4.7366 -10.5993 C.3 1 0.0000 25 O2 -8.2696 -5.7906 -8.1324 O.2 1 0.0000 26 O3 -4.8015 -1.2952 -8.1527 0.3 1 0.0000 27 C21 -3.5897 -0.5756 -8.3248 C.3 1 0.0000 28 C22 -3.0214 -0.8585 -9.7165 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -5.6078 5.1850 -6.2412 H 1 0.0000 32 H2 -6.4286 3.6908 -6.7521 H 1 0.0000 33 H3 -5.7666 5.1247 -8.6700 H 1 0.0000 34 H4 -4.9879 3.5233 -8.7086 H 1 0.0000 35 H5 -3.7436 6.1407 -7.7897 H 1 0.0000 36 H6 -3.3412 5.2211 -9.2601 H 1 0.0000 37 H7 -1.7130 4.8998 -7.3823 H 1 0.0000 38 H8 -2.4662 3.3913 -7.9540 H 1 0.0000 39 H9 -3.1545 4.9684 -5.4566 H 1 0.0000 40 H10 -2.4205 3.3492 -5.5479 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -3.9450 0.4836 -6.5427 H 1 0.0000 43 H13 -6.3130 -3.4007 -4.5905 H 1 0.0000 44 H14 -5.4489 -1.6402 -3.1058 H 1 0.0000 45 H15 -5.4982 -3.8158 -7.8852 H 1 0.0000 46 H16 -8.1161 -3.0335 -6.8124 H 1 0.0000 47 H17 -7.4988 -4.5550 -6.1236 H 1 0.0000 48 H18 -6.7875 -2.2592 -9.2279 H 1 0.0000 49 H19 -8.5276 -2.1092 -8.8843 H 1 0.0000 50 H20 -7.5050 -1.5304 -11.3582 H 1 0.0000 51 H21 -9.1198 -2.2529 -11.1666 H 1 0.0000 52 H22 -6.4728 -3.6580 -11.7540 H 1 0.0000 53 H23 -8.0374 -3.8585 -12.5793 H 1 0.0000 54 H24 -7.2622 -5.5780 -10.6094 H 1 0.0000 55 H25 -8.9686 -5.0973 -10.7828 H 1 0.0000 56 H26 -2.8703 -0.8890 -7.5682 H 1 0.0000 57 H27 -3.7829 0.4918 -8.2215 H 1 0.0000 58 H28 -2.0916 -0.3058 -9.8493 H 1 0.0000 59 H29 -3.7408 -0.5451 -10.4731 H 1 0.0000 60 H30 -2.8282 -1.9259 -9.8198 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_1_5 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 96.727919 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.5365 3.4558 -5.9662 N.am 1 0.0000 4 C3 -5.5358 4.1571 -6.8101 C.3 1 0.0000 5 C4 -4.9734 4.4703 -8.1908 C.3 1 0.0000 6 C5 -3.6858 5.2800 -8.0857 C.3 1 0.0000 7 C6 -2.6697 4.5751 -7.1935 C.3 1 0.0000 8 C7 -3.2632 4.2105 -5.8364 C.3 1 0.0000 9 O1 -5.5203 1.5023 -5.9777 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -4.1572 -0.5706 -6.0326 C.ar 1 0.0000 13 C11 -4.6478 -1.5789 -6.8686 C.ar 1 0.0000 14 C12 -5.6223 -2.4669 -6.4041 C.ar 1 0.0000 15 C13 -6.0981 -2.3418 -5.0953 C.ar 1 0.0000 16 C14 -5.6149 -1.3407 -4.2513 C.ar 1 0.0000 17 N2 -6.0863 -3.4036 -7.1693 N.pl3 1 0.0000 18 C15 -5.1688 -4.2499 -7.9226 C.3 1 0.0000 19 C16 -5.8276 -5.5677 -8.2145 C.2 1 0.0000 20 N3 -6.2141 -6.3358 -7.2330 N.am 1 0.0000 21 C17 -5.8227 -6.1065 -5.8873 C.3 1 0.0000 22 C18 -6.2962 -7.3712 -5.1837 C.3 1 0.0000 23 C19 -7.4959 -7.8000 -6.0191 C.3 1 0.0000 24 C20 -7.0563 -7.4610 -7.4350 C.3 1 0.0000 25 O2 -6.0037 -5.9231 -9.3789 O.2 1 0.0000 26 O3 -4.2267 -1.6861 -8.0085 0.3 1 0.0000 27 C21 -3.0434 -0.9020 -8.0389 C.3 1 0.0000 28 C22 -2.2192 -1.2694 -9.2740 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -5.8189 5.0903 -6.3230 H 1 0.0000 32 H2 -6.4153 3.5235 -6.9204 H 1 0.0000 33 H3 -5.7101 5.0435 -8.7548 H 1 0.0000 34 H4 -4.7644 3.5349 -8.7109 H 1 0.0000 35 H5 -3.9134 6.2584 -7.6613 H 1 0.0000 36 H6 -3.2600 5.4053 -9.0807 H 1 0.0000 37 H7 -1.8166 5.2362 -7.0390 H 1 0.0000 38 H8 -2.3381 3.6631 -7.6897 H 1 0.0000 39 H9 -3.4545 5.1268 -5.2794 H 1 0.0000 40 H10 -2.5454 3.5964 -5.2927 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -3.4031 0.1097 -6.4004 H 1 0.0000 43 H13 -6.8494 -3.0288 -4.7336 H 1 0.0000 44 H14 -5.9953 -1.2680 -3.2434 H 1 0.0000 45 H15 -7.0927 -3.5500 -7.2432 H 1 0.0000 46 H16 -4.2652 -4.4167 -7.3353 H 1 0.0000 47 H17 -4.9076 -3.7589 -8.8602 H 1 0.0000 48 H18 -6.3147 -5.2226 -5.4798 H 1 0.0000 49 H19 -4.7424 -5.9911 -5.8053 H 1 0.0000 50 H20 -6.5898 -7.1608 -4.1561 H 1 0.0000 51 H21 -5.5205 -8.1355 -5.1919 H 1 0.0000 52 H22 -8.3882 -7.2399 -5.7398 H 1 0.0000 53 H23 -7.6870 -8.8672 -5.9108 H 1 0.0000 54 H24 -7.9115 -7.2055 -8.0617 H 1 0.0000 55 H25 -6.5080 -8.2884 -7.8867 H 1 0.0000 56 H26 -2.4568 -1.0943 -7.1405 H 1 0.0000 57 H27 -3.3081 0.1542 -8.0800 H 1 0.0000 58 H28 -1.3111 -0.6673 -9.2980 H 1 0.0000 59 H29 -2.8058 -1.0771 -10.1724 H 1 0.0000 60 H30 -1.9544 -2.3257 -9.2329 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_1_6 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 98.319375 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.3250 3.3075 -6.1040 N.am 1 0.0000 4 C3 -5.1412 3.9960 -7.1348 C.3 1 0.0000 5 C4 -4.4376 4.0020 -8.4861 C.3 1 0.0000 6 C5 -3.0531 4.6313 -8.3786 C.3 1 0.0000 7 C6 -2.2245 3.9447 -7.2981 C.3 1 0.0000 8 C7 -2.9648 3.8890 -5.9655 C.3 1 0.0000 9 O1 -5.7211 1.6435 -5.8468 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -5.5210 -1.4152 -4.2138 C.ar 1 0.0000 13 C11 -5.9931 -2.4369 -5.0441 C.ar 1 0.0000 14 C12 -5.5978 -2.4953 -6.3837 C.ar 1 0.0000 15 C13 -4.7312 -1.5206 -6.8874 C.ar 1 0.0000 16 C14 -4.2548 -0.4953 -6.0690 C.ar 1 0.0000 17 N2 -6.0264 -3.4379 -7.1622 N.pl3 1 0.0000 18 C15 -5.2800 -3.7839 -8.3659 C.3 1 0.0000 19 C16 -5.7372 -5.1222 -8.8716 C.2 1 0.0000 20 N3 -5.5233 -6.1961 -8.1618 N.am 1 0.0000 21 C17 -4.5070 -6.2647 -7.1723 C.3 1 0.0000 22 C18 -4.4855 -7.7461 -6.8207 C.3 1 0.0000 23 C19 -5.9205 -8.1830 -7.0871 C.3 1 0.0000 24 C20 -6.2908 -7.3796 -8.3242 C.3 1 0.0000 25 O2 -6.3140 -5.2064 -9.9548 O.2 1 0.0000 26 O3 -6.7521 -3.2828 -4.6007 0.3 1 0.0000 27 C21 -6.9403 -2.9304 -3.2382 C.3 1 0.0000 28 C22 -7.8859 -3.9347 -2.5771 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -5.3140 5.0255 -6.8210 H 1 0.0000 32 H2 -6.0964 3.4813 -7.2343 H 1 0.0000 33 H3 -5.0350 4.5737 -9.1971 H 1 0.0000 34 H4 -4.3358 2.9753 -8.8392 H 1 0.0000 35 H5 -3.1597 5.6871 -8.1278 H 1 0.0000 36 H6 -2.5411 4.5346 -9.3354 H 1 0.0000 37 H7 -1.2944 4.4970 -7.1618 H 1 0.0000 38 H8 -2.0000 2.9277 -7.6193 H 1 0.0000 39 H9 -3.0548 4.9005 -5.5714 H 1 0.0000 40 H10 -2.3907 3.2766 -5.2701 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -5.8335 -1.3779 -3.1805 H 1 0.0000 43 H13 -4.4265 -1.5625 -7.9231 H 1 0.0000 44 H14 -3.5900 0.2479 -6.4833 H 1 0.0000 45 H15 -6.8843 -3.9386 -6.9322 H 1 0.0000 46 H16 -4.2157 -3.8272 -8.1320 H 1 0.0000 47 H17 -5.4536 -3.0277 -9.1316 H 1 0.0000 48 H18 -4.7630 -5.6583 -6.3028 H 1 0.0000 49 H19 -3.5462 -5.9406 -7.5711 H 1 0.0000 50 H20 -4.2182 -7.8964 -5.7755 H 1 0.0000 51 H21 -3.7872 -8.2877 -7.4570 H 1 0.0000 52 H22 -6.5686 -7.9327 -6.2473 H 1 0.0000 53 H23 -5.9740 -9.2536 -7.2821 H 1 0.0000 54 H24 -7.3584 -7.1573 -8.3437 H 1 0.0000 55 H25 -6.0123 -7.9086 -9.2362 H 1 0.0000 56 H26 -7.3716 -1.9311 -3.1775 H 1 0.0000 57 H27 -5.9798 -2.9427 -2.7235 H 1 0.0000 58 H28 -8.0300 -3.6648 -1.5311 H 1 0.0000 59 H29 -7.4545 -4.9339 -2.6378 H 1 0.0000 60 H30 -8.8463 -3.9223 -3.0918 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_1_7 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 98.564830 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -5.8836 2.9846 -5.4574 N.am 1 0.0000 4 C3 -6.2742 3.7920 -6.6399 C.3 1 0.0000 5 C4 -6.5364 5.2434 -6.2580 C.3 1 0.0000 6 C5 -7.5917 5.3381 -5.1619 C.3 1 0.0000 7 C6 -7.2064 4.4840 -3.9587 C.3 1 0.0000 8 C7 -6.8854 3.0483 -4.3619 C.3 1 0.0000 9 O1 -4.2397 1.9487 -6.4618 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -4.0370 -1.7094 -4.7135 C.ar 1 0.0000 13 C11 -4.5119 -2.7208 -5.5549 C.ar 1 0.0000 14 C12 -5.5940 -2.4788 -6.4060 C.ar 1 0.0000 15 C13 -6.2008 -1.2191 -6.4048 C.ar 1 0.0000 16 C14 -5.7369 -0.2026 -5.5685 C.ar 1 0.0000 17 N2 -6.0417 -3.4065 -7.1916 N.pl3 1 0.0000 18 C15 -6.5967 -3.0538 -8.4928 C.3 1 0.0000 19 C16 -5.5294 -2.4182 -9.3372 C.2 1 0.0000 20 N3 -4.5805 -3.1519 -9.8511 N.am 1 0.0000 21 C17 -3.4090 -2.5897 -10.4240 C.3 1 0.0000 22 C18 -2.7565 -3.7921 -11.0926 C.3 1 0.0000 23 C19 -3.2184 -4.9583 -10.2279 C.3 1 0.0000 24 C20 -4.6464 -4.5701 -9.8771 C.3 1 0.0000 25 O2 -5.5499 -1.2060 -9.5451 O.2 1 0.0000 26 O3 -3.9813 -3.8193 -5.5494 0.3 1 0.0000 27 C21 -2.5919 -3.5562 -5.4221 C.3 1 0.0000 28 C22 -2.1479 -2.6075 -6.5368 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -7.1813 3.3705 -7.0732 H 1 0.0000 32 H2 -5.4706 3.7579 -7.3749 H 1 0.0000 33 H3 -6.8854 5.7863 -7.1370 H 1 0.0000 34 H4 -5.6087 5.6903 -5.8989 H 1 0.0000 35 H5 -8.5468 4.9882 -5.5551 H 1 0.0000 36 H6 -7.6869 6.3764 -4.8459 H 1 0.0000 37 H7 -8.0364 4.4744 -3.2519 H 1 0.0000 38 H8 -6.3286 4.9212 -3.4831 H 1 0.0000 39 H9 -7.8020 2.5646 -4.6971 H 1 0.0000 40 H10 -6.4904 2.5198 -3.4944 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -3.2012 -1.9068 -4.0583 H 1 0.0000 43 H13 -7.0389 -1.0309 -7.0601 H 1 0.0000 44 H14 -6.2256 0.7601 -5.5831 H 1 0.0000 45 H15 -6.0041 -4.3831 -6.9006 H 1 0.0000 46 H16 -7.4199 -2.3516 -8.3570 H 1 0.0000 47 H17 -6.9637 -3.9531 -8.9877 H 1 0.0000 48 H18 -2.7599 -2.1668 -9.6564 H 1 0.0000 49 H19 -3.6577 -1.8200 -11.1539 H 1 0.0000 50 H20 -1.6709 -3.7038 -11.0833 H 1 0.0000 51 H21 -3.1043 -3.9041 -12.1185 H 1 0.0000 52 H22 -2.6044 -5.0490 -9.3319 H 1 0.0000 53 H23 -3.1901 -5.8941 -10.7851 H 1 0.0000 54 H24 -4.9347 -4.9691 -8.9039 H 1 0.0000 55 H25 -5.3478 -4.9188 -10.6359 H 1 0.0000 56 H26 -2.0364 -4.4911 -5.4982 H 1 0.0000 57 H27 -2.3962 -3.0958 -4.4540 H 1 0.0000 58 H28 -1.0815 -2.4047 -6.4390 H 1 0.0000 59 H29 -2.7033 -1.6726 -6.4607 H 1 0.0000 60 H30 -2.3435 -3.0678 -7.5049 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_1_8 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 98.600214 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.5835 3.4775 -5.9385 N.am 1 0.0000 4 C3 -5.6667 4.2352 -6.6131 C.3 1 0.0000 5 C4 -5.2782 4.6074 -8.0385 C.3 1 0.0000 6 C5 -3.9704 5.3906 -8.0618 C.3 1 0.0000 7 C6 -2.8645 4.6266 -7.3416 C.3 1 0.0000 8 C7 -3.2878 4.2048 -5.9381 C.3 1 0.0000 9 O1 -5.4757 1.4816 -6.0041 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -4.3204 -0.4477 -6.0881 C.ar 1 0.0000 13 C11 -4.8120 -1.4568 -6.9224 C.ar 1 0.0000 14 C12 -5.6250 -2.4676 -6.4016 C.ar 1 0.0000 15 C13 -5.9378 -2.4641 -5.0389 C.ar 1 0.0000 16 C14 -5.4518 -1.4634 -4.1961 C.ar 1 0.0000 17 N2 -6.0884 -3.4066 -7.1645 N.pl3 1 0.0000 18 C15 -7.1190 -4.3087 -6.6648 C.3 1 0.0000 19 C16 -7.6559 -5.1336 -7.7994 C.2 1 0.0000 20 N3 -8.9082 -5.5003 -7.8042 N.am 1 0.0000 21 C17 -9.7386 -5.3890 -6.6576 C.3 1 0.0000 22 C18 -10.9851 -6.1576 -7.0745 C.3 1 0.0000 23 C19 -11.0112 -5.9750 -8.5868 C.3 1 0.0000 24 C20 -9.5376 -6.0394 -8.9573 C.3 1 0.0000 25 O2 -6.9154 -5.4633 -8.7247 O.2 1 0.0000 26 O3 -4.5330 -1.4575 -8.1101 0.3 1 0.0000 27 C21 -4.3652 -0.0890 -8.4493 C.3 1 0.0000 28 C22 -4.3566 0.0621 -9.9715 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -5.8648 5.1477 -6.0504 H 1 0.0000 32 H2 -6.5668 3.6218 -6.6391 H 1 0.0000 33 H3 -6.0681 5.2192 -8.4756 H 1 0.0000 34 H4 -5.1579 3.6956 -8.6244 H 1 0.0000 35 H5 -4.1205 6.3502 -7.5662 H 1 0.0000 36 H6 -3.6723 5.5581 -9.0962 H 1 0.0000 37 H7 -1.9843 5.2657 -7.2672 H 1 0.0000 38 H8 -2.6189 3.7351 -7.9185 H 1 0.0000 39 H9 -3.3863 5.0954 -5.3187 H 1 0.0000 40 H10 -2.5201 3.5534 -5.5205 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -3.6916 0.3281 -6.4998 H 1 0.0000 43 H13 -6.5639 -3.2460 -4.6340 H 1 0.0000 44 H14 -5.7041 -1.4857 -3.1465 H 1 0.0000 45 H15 -5.7336 -3.5134 -8.1145 H 1 0.0000 46 H16 -7.9281 -3.7253 -6.2241 H 1 0.0000 47 H17 -6.6910 -4.9666 -5.9082 H 1 0.0000 48 H18 -9.9738 -4.3461 -6.4422 H 1 0.0000 49 H19 -9.2691 -5.8430 -5.7855 H 1 0.0000 50 H20 -11.8774 -5.7357 -6.6138 H 1 0.0000 51 H21 -10.9010 -7.2104 -6.8090 H 1 0.0000 52 H22 -11.4429 -5.0116 -8.8578 H 1 0.0000 53 H23 -11.5736 -6.7745 -9.0681 H 1 0.0000 54 H24 -9.3273 -5.4345 -9.8401 H 1 0.0000 55 H25 -9.2202 -7.0672 -9.1361 H 1 0.0000 56 H26 -3.4207 0.2730 -8.0430 H 1 0.0000 57 H27 -5.1865 0.4925 -8.0313 H 1 0.0000 58 H28 -4.2284 1.1125 -10.2323 H 1 0.0000 59 H29 -5.3011 -0.2999 -10.3778 H 1 0.0000 60 H30 -3.5353 -0.5194 -10.3895 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_1_9 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 100.013949 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.1456 3.0702 -6.2501 N.am 1 0.0000 4 C3 -4.8524 3.9447 -7.2188 C.3 1 0.0000 5 C4 -4.4101 3.6594 -8.6485 C.3 1 0.0000 6 C5 -2.8987 3.7993 -8.7913 C.3 1 0.0000 7 C6 -2.1718 2.9245 -7.7755 C.3 1 0.0000 8 C7 -2.6671 3.1744 -6.3546 C.3 1 0.0000 9 O1 -5.8914 1.8693 -5.7079 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -4.5765 -0.3023 -6.1172 C.ar 1 0.0000 13 C11 -5.0690 -1.3129 -6.9492 C.ar 1 0.0000 14 C12 -5.6281 -2.4694 -6.3978 C.ar 1 0.0000 15 C13 -5.6855 -2.6093 -5.0078 C.ar 1 0.0000 16 C14 -5.1958 -1.6084 -4.1674 C.ar 1 0.0000 17 N2 -6.0896 -3.4116 -7.1577 N.pl3 1 0.0000 18 C15 -5.7895 -4.8054 -6.8533 C.3 1 0.0000 19 C16 -5.9713 -5.6388 -8.0896 C.2 1 0.0000 20 N3 -5.8134 -6.9329 -8.0335 N.am 1 0.0000 21 C17 -5.3293 -7.5911 -6.8720 C.3 1 0.0000 22 C18 -5.0846 -9.0086 -7.3715 C.3 1 0.0000 23 C19 -6.1106 -9.1614 -8.4872 C.3 1 0.0000 24 C20 -6.1136 -7.7832 -9.1303 C.3 1 0.0000 25 O2 -6.2698 -5.1017 -9.1552 O.2 1 0.0000 26 O3 -5.0131 -1.1876 -8.1614 0.3 1 0.0000 27 C21 -3.7678 -0.5518 -8.4086 C.3 1 0.0000 28 C22 -2.6326 -1.4297 -7.8788 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -4.6336 4.9860 -6.9817 H 1 0.0000 32 H2 -5.9249 3.7712 -7.1376 H 1 0.0000 33 H3 -4.8988 4.3653 -9.3209 H 1 0.0000 34 H4 -4.7005 2.6426 -8.9148 H 1 0.0000 35 H5 -2.6199 4.8407 -8.6279 H 1 0.0000 36 H6 -2.6051 3.4975 -9.7962 H 1 0.0000 37 H7 -1.1046 3.1434 -7.8204 H 1 0.0000 38 H8 -2.3393 1.8777 -8.0283 H 1 0.0000 39 H9 -2.3640 4.1747 -6.0480 H 1 0.0000 40 H10 -2.2158 2.4372 -5.6906 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -4.1450 0.5869 -6.5530 H 1 0.0000 43 H13 -6.1149 -3.5036 -4.5797 H 1 0.0000 44 H14 -5.2477 -1.7426 -3.0972 H 1 0.0000 45 H15 -6.6640 -3.1784 -7.9673 H 1 0.0000 46 H16 -6.4645 -5.1591 -6.0732 H 1 0.0000 47 H17 -4.7590 -4.8886 -6.5076 H 1 0.0000 48 H18 -6.0728 -7.5786 -6.0742 H 1 0.0000 49 H19 -4.4066 -7.1342 -6.5158 H 1 0.0000 50 H20 -5.2553 -9.7374 -6.5801 H 1 0.0000 51 H21 -4.0710 -9.1174 -7.7546 H 1 0.0000 52 H22 -7.0928 -9.4096 -8.0851 H 1 0.0000 53 H23 -5.8041 -9.9274 -9.1988 H 1 0.0000 54 H24 -7.0908 -7.5492 -9.5543 H 1 0.0000 55 H25 -5.3521 -7.7087 -9.9074 H 1 0.0000 56 H26 -3.7462 0.4138 -7.9034 H 1 0.0000 57 H27 -3.6419 -0.4032 -9.4807 H 1 0.0000 58 H28 -1.6766 -0.9423 -8.0689 H 1 0.0000 59 H29 -2.6542 -2.3954 -8.3840 H 1 0.0000 60 H30 -2.7585 -1.5783 -6.8067 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_1_10 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 102.825471 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.3378 3.3194 -6.0950 N.am 1 0.0000 4 C3 -2.9025 3.6967 -6.1072 C.3 1 0.0000 5 C4 -2.7060 5.1438 -5.6729 C.3 1 0.0000 6 C5 -3.5251 6.0913 -6.5421 C.3 1 0.0000 7 C6 -4.9951 5.6858 -6.5551 C.3 1 0.0000 8 C7 -5.1753 4.2183 -6.9305 C.3 1 0.0000 9 O1 -5.7090 1.6322 -5.8553 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -5.6758 -1.2872 -4.2803 C.ar 1 0.0000 13 C11 -6.1491 -2.3096 -5.1091 C.ar 1 0.0000 14 C12 -5.6006 -2.4959 -6.3813 C.ar 1 0.0000 15 C13 -4.5792 -1.6479 -6.8200 C.ar 1 0.0000 16 C14 -4.0999 -0.6231 -6.0027 C.ar 1 0.0000 17 N2 -6.0288 -3.4407 -7.1574 N.pl3 1 0.0000 18 C15 -5.5541 -3.5239 -8.5334 C.3 1 0.0000 19 C16 -6.0978 -2.3669 -9.3220 C.2 1 0.0000 20 N3 -7.3820 -2.1357 -9.3405 N.am 1 0.0000 21 C17 -8.3348 -3.0958 -8.9080 C.3 1 0.0000 22 C18 -9.6538 -2.4775 -9.3513 C.3 1 0.0000 23 C19 -9.3642 -0.9825 -9.3067 C.3 1 0.0000 24 C20 -7.9259 -0.9053 -9.7949 C.3 1 0.0000 25 O2 -5.3328 -1.6367 -9.9500 O.2 1 0.0000 26 O3 -7.0431 -3.0445 -4.7230 0.3 1 0.0000 27 C21 -7.3585 -2.5854 -3.4169 C.3 1 0.0000 28 C22 -8.4803 -3.4444 -2.8310 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -2.5121 3.5742 -7.1176 H 1 0.0000 32 H2 -2.3575 3.0444 -5.4256 H 1 0.0000 33 H3 -1.6502 5.4025 -5.7603 H 1 0.0000 34 H4 -3.0219 5.2500 -4.6346 H 1 0.0000 35 H5 -3.1395 6.0633 -7.5617 H 1 0.0000 36 H6 -3.4382 7.1033 -6.1480 H 1 0.0000 37 H7 -5.5254 6.3029 -7.2809 H 1 0.0000 38 H8 -5.4146 5.8499 -5.5626 H 1 0.0000 39 H9 -4.8961 4.0864 -7.9750 H 1 0.0000 40 H10 -6.2225 3.9474 -6.7959 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -6.1072 -1.1504 -3.2995 H 1 0.0000 43 H13 -4.1558 -1.7886 -7.8041 H 1 0.0000 44 H14 -3.3135 0.0210 -6.3667 H 1 0.0000 45 H15 -6.6960 -4.1267 -6.8054 H 1 0.0000 46 H16 -5.8948 -4.4597 -8.9779 H 1 0.0000 47 H17 -4.4646 -3.4913 -8.5450 H 1 0.0000 48 H18 -8.3037 -3.2206 -7.8251 H 1 0.0000 49 H19 -8.1698 -4.0592 -9.3895 H 1 0.0000 50 H20 -10.4591 -2.7409 -8.6668 H 1 0.0000 51 H21 -9.9141 -2.7957 -10.3598 H 1 0.0000 52 H22 -9.4562 -0.5957 -8.2919 H 1 0.0000 53 H23 -10.0345 -0.4340 -9.9677 H 1 0.0000 54 H24 -7.4049 -0.0563 -9.3508 H 1 0.0000 55 H25 -7.8816 -0.8317 -10.8820 H 1 0.0000 56 H26 -7.6844 -1.5463 -3.4658 H 1 0.0000 57 H27 -6.4755 -2.6591 -2.7826 H 1 0.0000 58 H28 -8.7222 -3.0927 -1.8282 H 1 0.0000 59 H29 -8.1544 -4.4835 -2.7822 H 1 0.0000 60 H30 -9.3633 -3.3706 -3.4654 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_2_1 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 82.979656 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.2765 3.2577 -6.1398 N.am 1 0.0000 4 C3 -5.1232 4.2728 -6.8145 C.3 1 0.0000 5 C4 -4.8551 4.3105 -8.3137 C.3 1 0.0000 6 C5 -3.3780 4.5578 -8.5988 C.3 1 0.0000 7 C6 -2.5053 3.5339 -7.8807 C.3 1 0.0000 8 C7 -2.8262 3.4604 -6.3912 C.3 1 0.0000 9 O1 -5.7672 1.6909 -5.8127 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -4.4087 -0.3918 -6.1051 C.ar 1 0.0000 13 C11 -4.9007 -1.4015 -6.9386 C.ar 1 0.0000 14 C12 -5.6262 -2.4682 -6.4003 C.ar 1 0.0000 15 C13 -5.8508 -2.5198 -5.0213 C.ar 1 0.0000 16 C14 -5.3634 -1.5191 -4.1793 C.ar 1 0.0000 17 N2 -6.0890 -3.4083 -7.1620 N.pl3 1 0.0000 18 C15 -7.1483 -4.2854 -6.6765 C.3 1 0.0000 19 C16 -8.4351 -3.5144 -6.5879 C.2 1 0.0000 20 N3 -8.9495 -2.9796 -7.6607 N.am 1 0.0000 21 C17 -8.6335 -3.4415 -8.9673 C.3 1 0.0000 22 C18 -9.2538 -2.3709 -9.8545 C.3 1 0.0000 23 C19 -10.4242 -1.8680 -9.0204 C.3 1 0.0000 24 C20 -9.8638 -1.8961 -7.6069 C.3 1 0.0000 25 O2 -9.0023 -3.3871 -5.5025 O.2 1 0.0000 26 O3 -4.6988 -1.3537 -8.1408 0.3 1 0.0000 27 C21 -4.7644 0.0259 -8.4703 C.3 1 0.0000 28 C22 -4.6970 0.1915 -9.9895 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -4.9062 5.2537 -6.3912 H 1 0.0000 32 H2 -6.1719 4.0289 -6.6474 H 1 0.0000 33 H3 -5.4438 5.1119 -8.7616 H 1 0.0000 34 H4 -5.1475 3.3557 -8.7519 H 1 0.0000 35 H5 -3.1106 5.5571 -8.2540 H 1 0.0000 36 H6 -3.2037 4.4844 -9.6717 H 1 0.0000 37 H7 -1.4588 3.8144 -8.0024 H 1 0.0000 38 H8 -2.6734 2.5535 -8.3263 H 1 0.0000 39 H9 -2.5157 4.3915 -5.9190 H 1 0.0000 40 H10 -2.2747 2.6282 -5.9538 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -3.8480 0.4275 -6.5305 H 1 0.0000 43 H13 -6.4091 -3.3449 -4.6030 H 1 0.0000 44 H14 -5.5466 -1.5845 -3.1171 H 1 0.0000 45 H15 -5.7111 -3.5366 -8.1004 H 1 0.0000 46 H16 -6.8827 -4.6636 -5.6886 H 1 0.0000 47 H17 -7.2712 -5.1199 -7.3643 H 1 0.0000 48 H18 -9.0793 -4.4189 -9.1568 H 1 0.0000 49 H19 -7.5563 -3.5003 -9.1134 H 1 0.0000 50 H20 -9.6012 -2.7974 -10.7966 H 1 0.0000 51 H21 -8.5441 -1.5700 -10.0568 H 1 0.0000 52 H22 -11.2859 -2.5292 -9.1140 H 1 0.0000 53 H23 -10.7075 -0.8568 -9.3117 H 1 0.0000 54 H24 -10.6497 -2.0798 -6.8743 H 1 0.0000 55 H25 -9.3538 -0.9625 -7.3664 H 1 0.0000 56 H26 -3.9264 0.5497 -8.0104 H 1 0.0000 57 H27 -5.7004 0.4438 -8.1006 H 1 0.0000 58 H28 -4.7480 1.2502 -10.2429 H 1 0.0000 59 H29 -5.5351 -0.3323 -10.4495 H 1 0.0000 60 H30 -3.7611 -0.2265 -10.3592 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_2_2 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 92.749408 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.0761 2.9041 -6.3261 N.am 1 0.0000 4 C3 -4.6908 3.7743 -7.3592 C.3 1 0.0000 5 C4 -4.3286 3.3082 -8.7637 C.3 1 0.0000 6 C5 -2.8163 3.2362 -8.9427 C.3 1 0.0000 7 C6 -2.1802 2.3673 -7.8629 C.3 1 0.0000 8 C7 -2.5999 2.8045 -6.4630 C.3 1 0.0000 9 O1 -5.9573 2.0273 -5.6358 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -5.6466 -1.3137 -4.2649 C.ar 1 0.0000 13 C11 -6.1196 -2.3360 -5.0939 C.ar 1 0.0000 14 C12 -5.6000 -2.4958 -6.3817 C.ar 1 0.0000 15 C13 -4.6078 -1.6215 -6.8356 C.ar 1 0.0000 16 C14 -4.1291 -0.5966 -6.0182 C.ar 1 0.0000 17 N2 -6.0282 -3.4401 -7.1584 N.pl3 1 0.0000 18 C15 -6.1911 -3.1925 -8.5864 C.3 1 0.0000 19 C16 -7.4022 -2.3314 -8.8100 C.2 1 0.0000 20 N3 -7.3640 -1.3692 -9.6899 N.am 1 0.0000 21 C17 -6.1620 -0.9829 -10.3430 C.3 1 0.0000 22 C18 -6.5693 0.3025 -11.0501 C.3 1 0.0000 23 C19 -8.0541 0.0942 -11.3152 C.3 1 0.0000 24 C20 -8.5184 -0.6337 -10.0633 C.3 1 0.0000 25 O2 -8.4291 -2.5340 -8.1617 O.2 1 0.0000 26 O3 -6.9882 -3.0939 -4.6945 0.3 1 0.0000 27 C21 -7.2796 -2.6569 -3.3753 C.3 1 0.0000 28 C22 -8.3682 -3.5460 -2.7719 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -4.3335 4.7949 -7.2217 H 1 0.0000 32 H2 -5.7742 3.7503 -7.2456 H 1 0.0000 33 H3 -4.7407 4.0097 -9.4900 H 1 0.0000 34 H4 -4.7547 2.3185 -8.9315 H 1 0.0000 35 H5 -2.4013 4.2426 -8.8795 H 1 0.0000 36 H6 -2.5917 2.8109 -9.9203 H 1 0.0000 37 H7 -1.0955 2.4400 -7.9444 H 1 0.0000 38 H8 -2.4880 1.3331 -8.0163 H 1 0.0000 39 H9 -2.1623 3.7798 -6.2539 H 1 0.0000 40 H10 -2.2291 2.0763 -5.7417 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -6.0556 -1.1976 -3.2719 H 1 0.0000 43 H13 -4.2068 -1.7418 -7.8317 H 1 0.0000 44 H14 -3.3656 0.0681 -6.3939 H 1 0.0000 45 H15 -6.2536 -4.3561 -6.7709 H 1 0.0000 46 H16 -6.3193 -4.1419 -9.1076 H 1 0.0000 47 H17 -5.3080 -2.6841 -8.9689 H 1 0.0000 48 H18 -5.8417 -1.7425 -11.0574 H 1 0.0000 49 H19 -5.3646 -0.8029 -9.6241 H 1 0.0000 50 H20 -6.0198 0.4253 -11.9844 H 1 0.0000 51 H21 -6.4030 1.1699 -10.4127 H 1 0.0000 52 H22 -8.2123 -0.5156 -12.2049 H 1 0.0000 53 H23 -8.5694 1.0475 -11.4304 H 1 0.0000 54 H24 -9.3553 -1.2974 -10.2800 H 1 0.0000 55 H25 -8.8061 0.0705 -9.2816 H 1 0.0000 56 H26 -7.6280 -1.6244 -3.4032 H 1 0.0000 57 H27 -6.3795 -2.7196 -2.7644 H 1 0.0000 58 H28 -8.5917 -3.2113 -1.7591 H 1 0.0000 59 H29 -8.0198 -4.5786 -2.7441 H 1 0.0000 60 H30 -9.2684 -3.4833 -3.3828 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_2_3 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 93.176707 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.1456 3.0702 -6.2501 N.am 1 0.0000 4 C3 -4.8524 3.9447 -7.2188 C.3 1 0.0000 5 C4 -4.4101 3.6594 -8.6485 C.3 1 0.0000 6 C5 -2.8987 3.7993 -8.7913 C.3 1 0.0000 7 C6 -2.1718 2.9245 -7.7755 C.3 1 0.0000 8 C7 -2.6671 3.1744 -6.3546 C.3 1 0.0000 9 O1 -5.8914 1.8693 -5.7079 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -4.5574 -0.3115 -6.1170 C.ar 1 0.0000 13 C11 -5.0499 -1.3220 -6.9492 C.ar 1 0.0000 14 C12 -5.6279 -2.4692 -6.3981 C.ar 1 0.0000 15 C13 -5.7043 -2.6001 -5.0081 C.ar 1 0.0000 16 C14 -5.2148 -1.5993 -4.1675 C.ar 1 0.0000 17 N2 -6.0896 -3.4112 -7.1582 N.pl3 1 0.0000 18 C15 -6.2760 -3.1719 -8.5847 C.3 1 0.0000 19 C16 -7.0207 -4.3267 -9.1928 C.2 1 0.0000 20 N3 -6.5483 -5.5376 -9.0822 N.am 1 0.0000 21 C17 -5.1675 -5.7987 -8.8682 C.3 1 0.0000 22 C18 -5.0825 -7.3060 -9.0653 C.3 1 0.0000 23 C19 -6.4643 -7.7869 -8.6435 C.3 1 0.0000 24 C20 -7.3752 -6.6873 -9.1667 C.3 1 0.0000 25 O2 -8.0757 -4.1290 -9.7961 O.2 1 0.0000 26 O3 -4.9773 -1.2046 -8.1614 0.3 1 0.0000 27 C21 -3.8586 -0.3588 -8.3828 C.3 1 0.0000 28 C22 -3.4110 -0.4759 -9.8408 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -4.6336 4.9860 -6.9817 H 1 0.0000 32 H2 -5.9249 3.7712 -7.1376 H 1 0.0000 33 H3 -4.8988 4.3653 -9.3209 H 1 0.0000 34 H4 -4.7005 2.6426 -8.9148 H 1 0.0000 35 H5 -2.6199 4.8407 -8.6279 H 1 0.0000 36 H6 -2.6051 3.4975 -9.7962 H 1 0.0000 37 H7 -1.1046 3.1434 -7.8204 H 1 0.0000 38 H8 -2.3393 1.8777 -8.0283 H 1 0.0000 39 H9 -2.3640 4.1747 -6.0480 H 1 0.0000 40 H10 -2.2158 2.4372 -5.6906 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -4.1112 0.5705 -6.5526 H 1 0.0000 43 H13 -6.1484 -3.4872 -4.5802 H 1 0.0000 44 H14 -5.2817 -1.7264 -3.0973 H 1 0.0000 45 H15 -6.3249 -4.3194 -6.7587 H 1 0.0000 46 H16 -5.3027 -3.0731 -9.0669 H 1 0.0000 47 H17 -6.8468 -2.2561 -8.7268 H 1 0.0000 48 H18 -4.8659 -5.5144 -7.8592 H 1 0.0000 49 H19 -4.5508 -5.2701 -9.5930 H 1 0.0000 50 H20 -4.3082 -7.7398 -8.4310 H 1 0.0000 51 H21 -4.8822 -7.5544 -10.1066 H 1 0.0000 52 H22 -6.5360 -7.8728 -7.5590 H 1 0.0000 53 H23 -6.7022 -8.7467 -9.1015 H 1 0.0000 54 H24 -8.2632 -6.5806 -8.5438 H 1 0.0000 55 H25 -7.6754 -6.8811 -10.1973 H 1 0.0000 56 H26 -3.0411 -0.6582 -7.7268 H 1 0.0000 57 H27 -4.1353 0.6733 -8.1696 H 1 0.0000 58 H28 -2.5527 0.1737 -10.0114 H 1 0.0000 59 H29 -4.2285 -0.1765 -10.4968 H 1 0.0000 60 H30 -3.1343 -1.5081 -10.0540 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_2_4 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 96.279434 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.2006 3.1613 -6.2006 N.am 1 0.0000 4 C3 -4.9162 3.8179 -7.3227 C.3 1 0.0000 5 C4 -4.2013 3.5855 -8.6479 C.3 1 0.0000 6 C5 -2.7527 4.0554 -8.5771 C.3 1 0.0000 7 C6 -2.0251 3.4049 -7.4054 C.3 1 0.0000 8 C7 -2.7821 3.5904 -6.0942 C.3 1 0.0000 9 O1 -5.8392 1.7827 -5.7550 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -5.3650 -1.5186 -4.1780 C.ar 1 0.0000 13 C11 -5.8363 -2.5394 -5.0098 C.ar 1 0.0000 14 C12 -5.5956 -2.4944 -6.3860 C.ar 1 0.0000 15 C13 -4.8846 -1.4176 -6.9243 C.ar 1 0.0000 16 C14 -4.4107 -0.3921 -6.1046 C.ar 1 0.0000 17 N2 -6.0250 -3.4349 -7.1666 N.pl3 1 0.0000 18 C15 -7.2528 -4.1507 -6.8393 C.3 1 0.0000 19 C16 -7.7658 -4.8513 -8.0658 C.2 1 0.0000 20 N3 -8.0530 -4.1640 -9.1367 N.am 1 0.0000 21 C17 -8.6992 -2.8994 -9.0782 C.3 1 0.0000 22 C18 -9.0378 -2.6342 -10.5387 C.3 1 0.0000 23 C19 -7.9388 -3.3759 -11.2872 C.3 1 0.0000 24 C20 -7.7429 -4.6250 -10.4421 C.3 1 0.0000 25 O2 -7.9158 -6.0733 -8.0585 O.2 1 0.0000 26 O3 -6.4595 -3.4750 -4.5357 0.3 1 0.0000 27 C21 -7.2853 -2.8977 -3.5353 C.3 1 0.0000 28 C22 -8.1634 -1.8131 -4.1616 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -4.9679 4.8899 -7.1316 H 1 0.0000 32 H2 -5.9250 3.4114 -7.3876 H 1 0.0000 33 H3 -4.7175 4.1381 -9.4337 H 1 0.0000 34 H4 -4.2193 2.5202 -8.8802 H 1 0.0000 35 H5 -2.7348 5.1383 -8.4498 H 1 0.0000 36 H6 -2.2449 3.7897 -9.5037 H 1 0.0000 37 H7 -1.0371 3.8557 -7.3089 H 1 0.0000 38 H8 -1.9204 2.3383 -7.6041 H 1 0.0000 39 H9 -2.7547 4.6441 -5.8192 H 1 0.0000 40 H10 -2.2938 2.9987 -5.3199 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -5.5575 -1.5617 -3.1160 H 1 0.0000 43 H13 -4.6997 -1.3796 -7.9881 H 1 0.0000 44 H14 -3.8681 0.4308 -6.5454 H 1 0.0000 45 H15 -5.5033 -3.6764 -8.0088 H 1 0.0000 46 H16 -8.0029 -3.4426 -6.4852 H 1 0.0000 47 H17 -7.0483 -4.8835 -6.0610 H 1 0.0000 48 H18 -8.0298 -2.1343 -8.6826 H 1 0.0000 49 H19 -9.5983 -2.9454 -8.4662 H 1 0.0000 50 H20 -9.0075 -1.5663 -10.7592 H 1 0.0000 51 H21 -10.0202 -3.0307 -10.7914 H 1 0.0000 52 H22 -7.0244 -2.7839 -11.3300 H 1 0.0000 53 H23 -8.2557 -3.6303 -12.2984 H 1 0.0000 54 H24 -6.7152 -4.9834 -10.4996 H 1 0.0000 55 H25 -8.4228 -5.4202 -10.7504 H 1 0.0000 56 H26 -6.6607 -2.4558 -2.7588 H 1 0.0000 57 H27 -7.9181 -3.6688 -3.0966 H 1 0.0000 58 H28 -8.7979 -1.3702 -3.3942 H 1 0.0000 59 H29 -8.7880 -2.2550 -4.9381 H 1 0.0000 60 H30 -7.5306 -1.0420 -4.6003 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_2_5 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 96.667002 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.2536 3.2313 -6.1574 N.am 1 0.0000 4 C3 -4.9967 3.8722 -7.2709 C.3 1 0.0000 5 C4 -4.2413 3.7440 -8.5877 C.3 1 0.0000 6 C5 -2.8348 4.3203 -8.4694 C.3 1 0.0000 7 C6 -2.0812 3.6846 -7.3061 C.3 1 0.0000 8 C7 -2.8746 3.7634 -6.0056 C.3 1 0.0000 9 O1 -5.7890 1.7160 -5.7960 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -4.5008 -0.3402 -6.1148 C.ar 1 0.0000 13 C11 -4.9930 -1.3504 -6.9475 C.ar 1 0.0000 14 C12 -5.6273 -2.4688 -6.3989 C.ar 1 0.0000 15 C13 -5.7602 -2.5714 -5.0109 C.ar 1 0.0000 16 C14 -5.2715 -1.5706 -4.1697 C.ar 1 0.0000 17 N2 -6.0895 -3.4101 -7.1596 N.pl3 1 0.0000 18 C15 -7.1173 -4.3149 -6.6578 C.3 1 0.0000 19 C16 -7.7862 -5.0031 -7.8141 C.2 1 0.0000 20 N3 -8.5437 -4.3215 -8.6285 N.am 1 0.0000 21 C17 -8.7436 -4.7055 -9.9823 C.3 1 0.0000 22 C18 -9.4632 -3.4969 -10.5651 C.3 1 0.0000 23 C19 -10.2105 -2.9297 -9.3659 C.3 1 0.0000 24 C20 -9.2265 -3.1446 -8.2265 C.3 1 0.0000 25 O2 -7.6197 -6.2101 -7.9913 O.2 1 0.0000 26 O3 -4.8712 -1.2579 -8.1578 0.3 1 0.0000 27 C21 -3.8555 -0.2850 -8.3521 C.3 1 0.0000 28 C22 -3.3721 -0.3344 -9.8025 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -5.1344 4.9293 -7.0432 H 1 0.0000 32 H2 -5.9697 3.3924 -7.3716 H 1 0.0000 33 H3 -4.7839 4.2840 -9.3645 H 1 0.0000 34 H4 -4.1727 2.6897 -8.8578 H 1 0.0000 35 H5 -2.9029 5.3960 -8.3037 H 1 0.0000 36 H6 -2.2909 4.1284 -9.3937 H 1 0.0000 37 H7 -1.1329 4.2058 -7.1725 H 1 0.0000 38 H8 -1.8909 2.6372 -7.5399 H 1 0.0000 39 H9 -2.9337 4.8052 -5.6931 H 1 0.0000 40 H10 -2.3567 3.1827 -5.2424 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -4.0108 0.5193 -6.5483 H 1 0.0000 43 H13 -6.2478 -3.4363 -4.5848 H 1 0.0000 44 H14 -5.3826 -1.6757 -3.1008 H 1 0.0000 45 H15 -5.7329 -3.5198 -8.1087 H 1 0.0000 46 H16 -7.8588 -3.7464 -6.0953 H 1 0.0000 47 H17 -6.6595 -5.0583 -6.0079 H 1 0.0000 48 H18 -9.3604 -5.6027 -10.0490 H 1 0.0000 49 H19 -7.7942 -4.8805 -10.4854 H 1 0.0000 50 H20 -10.1577 -3.7972 -11.3510 H 1 0.0000 51 H21 -8.7537 -2.7727 -10.9629 H 1 0.0000 52 H22 -11.1394 -3.4725 -9.1895 H 1 0.0000 53 H23 -10.4278 -1.8708 -9.5042 H 1 0.0000 54 H24 -9.7453 -3.2940 -7.2797 H 1 0.0000 55 H25 -8.5391 -2.3026 -8.1352 H 1 0.0000 56 H26 -3.0200 -0.4933 -7.6835 H 1 0.0000 57 H27 -4.2547 0.7056 -8.1359 H 1 0.0000 58 H28 -2.5929 0.4127 -9.9521 H 1 0.0000 59 H29 -4.2075 -0.1261 -10.4710 H 1 0.0000 60 H30 -2.9728 -1.3250 -10.0187 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_2_6 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 96.698705 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.1541 3.0859 -6.2421 N.am 1 0.0000 4 C3 -2.7653 2.8118 -6.6880 C.3 1 0.0000 5 C4 -1.8472 3.9930 -6.3998 C.3 1 0.0000 6 C5 -2.3820 5.2696 -7.0390 C.3 1 0.0000 7 C6 -3.8198 5.5354 -6.6057 C.3 1 0.0000 8 C7 -4.7162 4.3239 -6.8413 C.3 1 0.0000 9 O1 -5.8833 1.8544 -5.7156 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -4.5008 -0.3402 -6.1148 C.ar 1 0.0000 13 C11 -4.9930 -1.3504 -6.9475 C.ar 1 0.0000 14 C12 -5.6273 -2.4688 -6.3989 C.ar 1 0.0000 15 C13 -5.7602 -2.5714 -5.0109 C.ar 1 0.0000 16 C14 -5.2715 -1.5706 -4.1697 C.ar 1 0.0000 17 N2 -6.0895 -3.4101 -7.1596 N.pl3 1 0.0000 18 C15 -5.9967 -4.8024 -6.7354 C.3 1 0.0000 19 C16 -6.3226 -5.7015 -7.8945 C.2 1 0.0000 20 N3 -6.4921 -6.9801 -7.6998 N.am 1 0.0000 21 C17 -6.0840 -7.6278 -6.5022 C.3 1 0.0000 22 C18 -6.2503 -9.1006 -6.8506 C.3 1 0.0000 23 C19 -7.3800 -9.0875 -7.8713 C.3 1 0.0000 24 C20 -7.0967 -7.8232 -8.6675 C.3 1 0.0000 25 O2 -6.4281 -5.2308 -9.0273 O.2 1 0.0000 26 O3 -4.8712 -1.2579 -8.1578 0.3 1 0.0000 27 C21 -4.1761 -0.0373 -8.3654 C.3 1 0.0000 28 C22 -3.8784 0.1333 -9.8561 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -2.7688 2.6197 -7.7611 H 1 0.0000 32 H2 -2.3899 1.9340 -6.1630 H 1 0.0000 33 H3 -0.8559 3.7810 -6.8019 H 1 0.0000 34 H4 -1.7792 4.1362 -5.3209 H 1 0.0000 35 H5 -2.3511 5.1653 -8.1240 H 1 0.0000 36 H6 -1.7577 6.1096 -6.7364 H 1 0.0000 37 H7 -4.2102 6.3789 -7.1755 H 1 0.0000 38 H8 -3.8282 5.7789 -5.5433 H 1 0.0000 39 H9 -4.8285 4.1738 -7.9143 H 1 0.0000 40 H10 -5.6921 4.5171 -6.3961 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -4.0108 0.5193 -6.5483 H 1 0.0000 43 H13 -6.2478 -3.4363 -4.5848 H 1 0.0000 44 H14 -5.3826 -1.6757 -3.1008 H 1 0.0000 45 H15 -6.5161 -3.1777 -8.0562 H 1 0.0000 46 H16 -6.7041 -4.9834 -5.9253 H 1 0.0000 47 H17 -4.9859 -5.0086 -6.3884 H 1 0.0000 48 H18 -6.7238 -7.3450 -5.6651 H 1 0.0000 49 H19 -5.0485 -7.3932 -6.2618 H 1 0.0000 50 H20 -6.5273 -9.6815 -5.9698 H 1 0.0000 51 H21 -5.3367 -9.5067 -7.2825 H 1 0.0000 52 H22 -8.3520 -9.0326 -7.3806 H 1 0.0000 53 H23 -7.3430 -9.9709 -8.5086 H 1 0.0000 54 H24 -8.0172 -7.3844 -9.0523 H 1 0.0000 55 H25 -6.4156 -8.0231 -9.4957 H 1 0.0000 56 H26 -3.2398 -0.0529 -7.8075 H 1 0.0000 57 H27 -4.7903 0.7940 -8.0203 H 1 0.0000 58 H28 -3.3455 1.0704 -10.0159 H 1 0.0000 59 H29 -4.8147 0.1488 -10.4140 H 1 0.0000 60 H30 -3.2643 -0.6981 -10.2012 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_2_7 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 97.279361 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.2210 3.1900 -6.1835 N.am 1 0.0000 4 C3 -4.8564 3.6643 -7.4380 C.3 1 0.0000 5 C4 -3.9368 3.4626 -8.6359 C.3 1 0.0000 6 C5 -2.5926 4.1469 -8.4142 C.3 1 0.0000 7 C6 -1.9533 3.6834 -7.1097 C.3 1 0.0000 8 C7 -2.9056 3.8317 -5.9274 C.3 1 0.0000 9 O1 -5.8198 1.7554 -5.7712 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -5.6011 -1.3527 -4.2437 C.ar 1 0.0000 13 C11 -6.0738 -2.3748 -5.0732 C.ar 1 0.0000 14 C12 -5.5992 -2.4957 -6.3824 C.ar 1 0.0000 15 C13 -4.6525 -1.5828 -6.8571 C.ar 1 0.0000 16 C14 -4.1746 -0.5577 -6.0393 C.ar 1 0.0000 17 N2 -6.0275 -3.4393 -7.1598 N.pl3 1 0.0000 18 C15 -5.1302 -4.0407 -8.1397 C.3 1 0.0000 19 C16 -3.9433 -4.6335 -7.4340 C.2 1 0.0000 20 N3 -4.1006 -5.6590 -6.6432 N.am 1 0.0000 21 C17 -5.0962 -6.6479 -6.8691 C.3 1 0.0000 22 C18 -5.0530 -7.4595 -5.5817 C.3 1 0.0000 23 C19 -3.6079 -7.3074 -5.1271 C.3 1 0.0000 24 C20 -3.2908 -5.8668 -5.4970 C.3 1 0.0000 25 O2 -2.8234 -4.1500 -7.6016 O.2 1 0.0000 26 O3 -6.9027 -3.1665 -4.6554 0.3 1 0.0000 27 C21 -7.1567 -2.7620 -3.3183 C.3 1 0.0000 28 C22 -8.1935 -3.6953 -2.6910 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -5.0838 4.7260 -7.3410 H 1 0.0000 32 H2 -5.7792 3.1086 -7.6014 H 1 0.0000 33 H3 -4.4095 3.8840 -9.5237 H 1 0.0000 34 H4 -3.7729 2.3946 -8.7831 H 1 0.0000 35 H5 -2.7443 5.2260 -8.3722 H 1 0.0000 36 H6 -1.9274 3.9052 -9.2426 H 1 0.0000 37 H7 -1.0615 4.2816 -6.9212 H 1 0.0000 38 H8 -1.6737 2.6345 -7.2077 H 1 0.0000 39 H9 -3.0647 4.8921 -5.7358 H 1 0.0000 40 H10 -2.4532 3.3668 -5.0515 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -5.9752 -1.2668 -3.2340 H 1 0.0000 43 H13 -4.2864 -1.6729 -7.8696 H 1 0.0000 44 H14 -3.4469 0.1372 -6.4311 H 1 0.0000 45 H15 -6.9928 -3.7601 -7.0882 H 1 0.0000 46 H16 -4.7917 -3.2761 -8.8400 H 1 0.0000 47 H17 -5.6582 -4.8226 -8.6824 H 1 0.0000 48 H18 -4.8479 -7.2649 -7.7338 H 1 0.0000 49 H19 -6.0745 -6.1939 -7.0173 H 1 0.0000 50 H20 -5.2940 -8.5064 -5.7716 H 1 0.0000 51 H21 -5.7414 -7.0557 -4.8406 H 1 0.0000 52 H22 -2.9546 -8.0013 -5.6565 H 1 0.0000 53 H23 -3.5156 -7.4677 -4.0530 H 1 0.0000 54 H24 -2.2340 -5.7435 -5.7336 H 1 0.0000 55 H25 -3.5651 -5.1836 -4.6923 H 1 0.0000 56 H26 -7.5376 -1.7406 -3.3138 H 1 0.0000 57 H27 -6.2323 -2.8069 -2.7431 H 1 0.0000 58 H28 -8.3882 -3.3855 -1.6644 H 1 0.0000 59 H29 -7.8126 -4.7167 -2.6955 H 1 0.0000 60 H30 -9.1179 -3.6504 -3.2662 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_2_8 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 97.597473 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.2210 3.1900 -6.1835 N.am 1 0.0000 4 C3 -4.9856 3.9510 -7.2027 C.3 1 0.0000 5 C4 -4.3793 3.7831 -8.5902 C.3 1 0.0000 6 C5 -2.9098 4.1889 -8.5973 C.3 1 0.0000 7 C6 -2.1294 3.4300 -7.5294 C.3 1 0.0000 8 C7 -2.7807 3.5539 -6.1556 C.3 1 0.0000 9 O1 -5.8198 1.7554 -5.7712 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -4.4087 -0.3918 -6.1051 C.ar 1 0.0000 13 C11 -4.9007 -1.4015 -6.9386 C.ar 1 0.0000 14 C12 -5.6262 -2.4682 -6.4003 C.ar 1 0.0000 15 C13 -5.8508 -2.5198 -5.0213 C.ar 1 0.0000 16 C14 -5.3634 -1.5191 -4.1793 C.ar 1 0.0000 17 N2 -6.0890 -3.4083 -7.1620 N.pl3 1 0.0000 18 C15 -7.2481 -4.1858 -6.7388 C.3 1 0.0000 19 C16 -8.4755 -3.6766 -7.4405 C.2 1 0.0000 20 N3 -8.7617 -2.4043 -7.4123 N.am 1 0.0000 21 C17 -9.6300 -1.7987 -8.3608 C.3 1 0.0000 22 C18 -9.4443 -0.3144 -8.0774 C.3 1 0.0000 23 C19 -9.0959 -0.2876 -6.5955 C.3 1 0.0000 24 C20 -8.2287 -1.5264 -6.4334 C.3 1 0.0000 25 O2 -9.2109 -4.4610 -8.0404 O.2 1 0.0000 26 O3 -4.6988 -1.3537 -8.1408 0.3 1 0.0000 27 C21 -3.3120 -1.0780 -8.2702 C.3 1 0.0000 28 C22 -2.9038 -1.1927 -9.7399 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -4.9752 5.0083 -6.9374 H 1 0.0000 32 H2 -6.0137 3.5905 -7.2185 H 1 0.0000 33 H3 -4.9256 4.4091 -9.2966 H 1 0.0000 34 H4 -4.4618 2.7381 -8.8908 H 1 0.0000 35 H5 -2.8342 5.2587 -8.4001 H 1 0.0000 36 H6 -2.4826 3.9682 -9.5750 H 1 0.0000 37 H7 -1.1178 3.8333 -7.4775 H 1 0.0000 38 H8 -2.0873 2.3765 -7.8058 H 1 0.0000 39 H9 -2.6863 4.5839 -5.8141 H 1 0.0000 40 H10 -2.2648 2.8908 -5.4612 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -3.8480 0.4275 -6.5305 H 1 0.0000 43 H13 -6.4091 -3.3449 -4.6030 H 1 0.0000 44 H14 -5.5466 -1.5845 -3.1171 H 1 0.0000 45 H15 -5.6415 -3.6063 -8.0566 H 1 0.0000 46 H16 -7.3786 -4.0861 -5.6606 H 1 0.0000 47 H17 -7.0934 -5.2332 -6.9911 H 1 0.0000 48 H18 -10.6641 -2.1057 -8.1985 H 1 0.0000 49 H19 -9.3343 -2.0467 -9.3787 H 1 0.0000 50 H20 -10.3644 0.2386 -8.2718 H 1 0.0000 51 H21 -8.6358 0.1010 -8.6775 H 1 0.0000 52 H22 -9.9932 -0.3537 -5.9799 H 1 0.0000 53 H23 -8.5435 0.6161 -6.3387 H 1 0.0000 54 H24 -8.3248 -1.9473 -5.4326 H 1 0.0000 55 H25 -7.1803 -1.3028 -6.6345 H 1 0.0000 56 H26 -2.7422 -1.7943 -7.6781 H 1 0.0000 57 H27 -3.1071 -0.0687 -7.9141 H 1 0.0000 58 H28 -1.8395 -0.9805 -9.8398 H 1 0.0000 59 H29 -3.4735 -0.4764 -10.3321 H 1 0.0000 60 H30 -3.1086 -2.2020 -10.0960 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_2_9 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 97.778461 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.3907 3.3640 -6.0585 N.am 1 0.0000 4 C3 -3.0205 3.9160 -5.9159 C.3 1 0.0000 5 C4 -3.0535 5.3777 -5.4876 C.3 1 0.0000 6 C5 -3.8784 6.2136 -6.4598 C.3 1 0.0000 7 C6 -5.2765 5.6293 -6.6309 C.3 1 0.0000 8 C7 -5.2317 4.1495 -6.9984 C.3 1 0.0000 9 O1 -5.6588 1.5898 -5.8900 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -4.5008 -0.3402 -6.1148 C.ar 1 0.0000 13 C11 -4.9930 -1.3504 -6.9475 C.ar 1 0.0000 14 C12 -5.6273 -2.4688 -6.3989 C.ar 1 0.0000 15 C13 -5.7602 -2.5714 -5.0109 C.ar 1 0.0000 16 C14 -5.2715 -1.5706 -4.1697 C.ar 1 0.0000 17 N2 -6.0895 -3.4101 -7.1596 N.pl3 1 0.0000 18 C15 -5.4926 -3.6491 -8.4687 C.3 1 0.0000 19 C16 -5.9410 -4.9867 -8.9864 C.2 1 0.0000 20 N3 -5.5428 -6.0803 -8.3974 N.am 1 0.0000 21 C17 -6.2010 -7.3265 -8.5817 C.3 1 0.0000 22 C18 -5.5487 -8.2039 -7.5221 C.3 1 0.0000 23 C19 -4.1571 -7.6016 -7.3852 C.3 1 0.0000 24 C20 -4.4224 -6.1109 -7.5275 C.3 1 0.0000 25 O2 -6.6829 -5.0493 -9.9671 O.2 1 0.0000 26 O3 -4.8712 -1.2579 -8.1578 0.3 1 0.0000 27 C21 -3.5306 -0.8367 -8.3615 C.3 1 0.0000 28 C22 -3.1560 -1.0204 -9.8331 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -2.5057 3.8392 -6.8737 H 1 0.0000 32 H2 -2.4807 3.3385 -5.1660 H 1 0.0000 33 H3 -2.0343 5.7648 -5.4603 H 1 0.0000 34 H4 -3.4960 5.4476 -4.4934 H 1 0.0000 35 H5 -3.3788 6.2300 -7.4289 H 1 0.0000 36 H6 -3.9615 7.2299 -6.0761 H 1 0.0000 37 H7 -5.7924 6.1736 -7.4223 H 1 0.0000 38 H8 -5.8231 5.7436 -5.6948 H 1 0.0000 39 H9 -4.8214 4.0496 -8.0025 H 1 0.0000 40 H10 -6.2461 3.7515 -6.9777 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -4.0108 0.5193 -6.5483 H 1 0.0000 43 H13 -6.2478 -3.4363 -4.5848 H 1 0.0000 44 H14 -5.3826 -1.6757 -3.1008 H 1 0.0000 45 H15 -6.8722 -3.9825 -6.8440 H 1 0.0000 46 H16 -4.4057 -3.6399 -8.3797 H 1 0.0000 47 H17 -5.8076 -2.8682 -9.1584 H 1 0.0000 48 H18 -6.0243 -7.7195 -9.5838 H 1 0.0000 49 H19 -7.2725 -7.2337 -8.4130 H 1 0.0000 50 H20 -5.4936 -9.2416 -7.8540 H 1 0.0000 51 H21 -6.0930 -8.1510 -6.5802 H 1 0.0000 52 H22 -3.4951 -7.9592 -8.1741 H 1 0.0000 53 H23 -3.7233 -7.8333 -6.4126 H 1 0.0000 54 H24 -3.5675 -5.5981 -7.9680 H 1 0.0000 55 H25 -4.6601 -5.6590 -6.5637 H 1 0.0000 56 H26 -2.8636 -1.4338 -7.7396 H 1 0.0000 57 H27 -3.4347 0.2145 -8.0908 H 1 0.0000 58 H28 -2.1273 -0.6966 -9.9900 H 1 0.0000 59 H29 -3.8230 -0.4233 -10.4550 H 1 0.0000 60 H30 -3.2519 -2.0716 -10.1038 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Ambinter-CTI-AZAM-0001579_2_10 60 62 0 0 0 SMALL NO_CHARGES VDW energy = 98.789605 @ATOM 1 C1 -4.2096 1.9915 -4.2007 C.2 1 0.0000 2 C2 -4.7800 2.3090 -5.4170 C.2 1 0.0000 3 N1 -4.1143 3.0057 -6.2816 N.am 1 0.0000 4 C3 -4.7405 4.0966 -7.0693 C.3 1 0.0000 5 C4 -4.5641 3.8716 -8.5658 C.3 1 0.0000 6 C5 -3.0905 3.7175 -8.9253 C.3 1 0.0000 7 C6 -2.4386 2.6176 -8.0941 C.3 1 0.0000 8 C7 -2.6752 2.8196 -6.6008 C.3 1 0.0000 9 O1 -5.9210 1.9306 -5.6781 O.2 1 0.0000 10 C8 -4.1147 0.6724 -3.8068 C.2 1 0.0000 11 C9 -4.6320 -0.4180 -4.7010 C.ar 1 0.0000 12 C10 -4.7125 -0.2437 -6.1099 C.ar 1 0.0000 13 C11 -5.2052 -1.2552 -6.9408 C.ar 1 0.0000 14 C12 -5.6292 -2.4705 -6.3957 C.ar 1 0.0000 15 C13 -5.5513 -2.6681 -5.0138 C.ar 1 0.0000 16 C14 -5.0599 -1.6669 -4.1747 C.ar 1 0.0000 17 N2 -6.0895 -3.4143 -7.1544 N.pl3 1 0.0000 18 C15 -6.4200 -3.1347 -8.5472 C.3 1 0.0000 19 C16 -7.1969 -4.2873 -9.1183 C.2 1 0.0000 20 N3 -8.2503 -4.7363 -8.4935 N.am 1 0.0000 21 C17 -9.2093 -3.8710 -7.9004 C.3 1 0.0000 22 C18 -10.0732 -4.8355 -7.0995 C.3 1 0.0000 23 C19 -9.9684 -6.1312 -7.8923 C.3 1 0.0000 24 C20 -8.5205 -6.1224 -8.3575 C.3 1 0.0000 25 O2 -6.8379 -4.8076 -10.1748 O.2 1 0.0000 26 O3 -5.2676 -1.0792 -8.1464 0.3 1 0.0000 27 C21 -5.8604 0.2017 -8.3010 C.3 1 0.0000 28 C22 -7.2773 0.1813 -7.7251 C.3 1 0.0000 29 C23 -3.6926 3.0815 -3.3060 C.1 1 0.0000 30 N4 -3.1755 4.1716 -2.4113 N.1 1 0.0000 31 H1 -4.2747 5.0436 -6.7964 H 1 0.0000 32 H2 -5.8048 4.1356 -6.8393 H 1 0.0000 33 H3 -4.9757 4.7248 -9.1060 H 1 0.0000 34 H4 -5.0979 2.9657 -8.8550 H 1 0.0000 35 H5 -2.5763 4.6599 -8.7341 H 1 0.0000 36 H6 -3.0048 3.4641 -9.9814 H 1 0.0000 37 H7 -1.3651 2.6203 -8.2845 H 1 0.0000 38 H8 -2.8582 1.6564 -8.3907 H 1 0.0000 39 H9 -2.1272 3.7028 -6.2749 H 1 0.0000 40 H10 -2.3075 1.9443 -6.0653 H 1 0.0000 41 H11 -3.6645 0.4214 -2.8463 H 1 0.0000 42 H12 -4.3859 0.6913 -6.5410 H 1 0.0000 43 H13 -5.8761 -3.6077 -4.5908 H 1 0.0000 44 H14 -5.0057 -1.8459 -3.1113 H 1 0.0000 45 H15 -6.2230 -4.3522 -6.7773 H 1 0.0000 46 H16 -5.5010 -2.9977 -9.1183 H 1 0.0000 47 H17 -7.0206 -2.2287 -8.6020 H 1 0.0000 48 H18 -9.7955 -3.3540 -8.6613 H 1 0.0000 49 H19 -8.7303 -3.1386 -7.2528 H 1 0.0000 50 H20 -11.1065 -4.4888 -7.0538 H 1 0.0000 51 H21 -9.6862 -4.9620 -6.0893 H 1 0.0000 52 H22 -10.6530 -6.1289 -8.7407 H 1 0.0000 53 H23 -10.1739 -6.9953 -7.2606 H 1 0.0000 54 H24 -8.4087 -6.6409 -9.3097 H 1 0.0000 55 H25 -7.8652 -6.5801 -7.6154 H 1 0.0000 56 H26 -5.9024 0.4574 -9.3599 H 1 0.0000 57 H27 -5.2640 0.9446 -7.7720 H 1 0.0000 58 H28 -7.7324 1.1645 -7.8430 H 1 0.0000 59 H29 -7.2353 -0.0744 -6.6662 H 1 0.0000 60 H30 -7.8737 -0.5616 -8.2541 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 2 9 2 10 1 10 2 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 20 24 1 27 19 25 2 28 13 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 29 30 3 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @MOLECULE Specs-AK-968/12119676_1_1 54 57 0 0 0 SMALL NO_CHARGES VDW energy = -11.000228 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -5.1611 0.9257 1.7583 C.3 1 0.0000 3 C3 -5.8817 1.8800 2.6608 C.2 1 0.0000 4 C4 -7.3665 2.1265 2.4840 C.2 1 0.0000 5 C5 -8.0659 2.5925 3.7586 C.3 1 0.0000 6 C6 -7.2986 3.7613 4.3467 C.3 1 0.0000 7 C7 -5.8780 3.3353 4.7101 C.3 1 0.0000 8 C8 -5.1995 2.3889 3.7278 C.2 1 0.0000 9 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 10 C9 -3.4389 0.7469 3.4625 C.2 1 0.0000 11 C10 -2.2396 0.1801 4.1454 C.3 1 0.0000 12 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 13 C11 -6.1740 -0.0920 1.2300 C.ar 1 0.0000 14 C12 -6.2107 -0.4550 -0.1444 C.ar 1 0.0000 15 C13 -7.1449 -1.3761 -0.6294 C.ar 1 0.0000 16 C14 -8.0673 -1.9660 0.2387 C.ar 1 0.0000 17 C15 -8.0464 -1.6306 1.5977 C.ar 1 0.0000 18 C16 -7.1175 -0.7141 2.0910 C.ar 1 0.0000 19 Br1 -9.3259 -3.1956 -0.3927 Br 1 0.0000 20 C17 -3.6410 -1.0460 1.9900 C.2 1 0.0000 21 O2 -3.1960 -1.1911 0.8518 O.2 1 0.0000 22 O3 -3.7075 -2.0094 2.7521 0.3 1 0.0000 23 C18 -4.2000 -3.0753 1.9540 C.3 1 0.0000 24 C19 -4.5367 -4.2698 2.8497 C.3 1 0.0000 25 C20 -3.3238 -4.6154 3.7162 C.ar 1 0.0000 26 C21 -3.4693 -4.9714 5.0846 C.ar 1 0.0000 27 C22 -2.3577 -5.2749 5.8796 C.ar 1 0.0000 28 C23 -1.0732 -5.2393 5.3347 C.ar 1 0.0000 29 C24 -0.9037 -4.8993 3.9883 C.ar 1 0.0000 30 C25 -2.0048 -4.5956 3.1860 C.ar 1 0.0000 31 H1 -4.7457 1.4920 0.9248 H 1 0.0000 32 H2 -8.0942 1.7750 4.4790 H 1 0.0000 33 H3 -9.0832 2.9053 3.5231 H 1 0.0000 34 H4 -7.8092 4.1113 5.2438 H 1 0.0000 35 H5 -7.2556 4.5676 3.6145 H 1 0.0000 36 H6 -5.9150 2.8402 5.6805 H 1 0.0000 37 H7 -5.2674 4.2352 4.7838 H 1 0.0000 38 H8 -3.3263 2.5438 4.6499 H 1 0.0000 39 H9 -1.9507 -0.7514 3.6586 H 1 0.0000 40 H10 -2.4754 -0.0147 5.1917 H 1 0.0000 41 H11 -1.4166 0.8922 4.0849 H 1 0.0000 42 H12 -5.5004 -0.0060 -0.8226 H 1 0.0000 43 H13 -7.1559 -1.6345 -1.6778 H 1 0.0000 44 H14 -8.7576 -2.0866 2.2706 H 1 0.0000 45 H15 -7.1182 -0.4762 3.1451 H 1 0.0000 46 H16 -3.4423 -3.3671 1.2288 H 1 0.0000 47 H17 -5.0985 -2.7507 1.4287 H 1 0.0000 48 H18 -4.7969 -5.1282 2.2289 H 1 0.0000 49 H19 -5.3811 -4.0160 3.4910 H 1 0.0000 50 H20 -4.4610 -5.0053 5.5135 H 1 0.0000 51 H21 -2.4927 -5.5380 6.9182 H 1 0.0000 52 H22 -0.2089 -5.4727 5.9400 H 1 0.0000 53 H23 0.0890 -4.8714 3.5657 H 1 0.0000 54 H24 -1.8498 -4.3431 2.1474 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 2 9 8 9 1 10 9 10 1 11 1 10 2 12 10 11 1 13 4 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 16 19 1 22 1 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 25 30 ar 34 2 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 7 37 1 41 9 38 1 42 11 39 1 43 11 40 1 44 11 41 1 45 14 42 1 46 15 43 1 47 17 44 1 48 18 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 30 54 1 @MOLECULE Specs-AK-968/12119676_1_2 54 57 0 0 0 SMALL NO_CHARGES VDW energy = -8.771196 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -5.1611 0.9257 1.7583 C.3 1 0.0000 3 C3 -5.8817 1.8800 2.6608 C.2 1 0.0000 4 C4 -7.3665 2.1265 2.4840 C.2 1 0.0000 5 C5 -8.0659 2.5925 3.7586 C.3 1 0.0000 6 C6 -7.2986 3.7613 4.3467 C.3 1 0.0000 7 C7 -5.8780 3.3353 4.7101 C.3 1 0.0000 8 C8 -5.1995 2.3889 3.7278 C.2 1 0.0000 9 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 10 C9 -3.4389 0.7469 3.4625 C.2 1 0.0000 11 C10 -2.2396 0.1801 4.1454 C.3 1 0.0000 12 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 13 C11 -6.1740 -0.0920 1.2300 C.ar 1 0.0000 14 C12 -6.8825 -0.9562 2.1093 C.ar 1 0.0000 15 C13 -7.7993 -1.8950 1.6251 C.ar 1 0.0000 16 C14 -8.0412 -1.9993 0.2529 C.ar 1 0.0000 17 C15 -7.3616 -1.1544 -0.6326 C.ar 1 0.0000 18 C16 -6.4464 -0.2140 -0.1591 C.ar 1 0.0000 19 Br1 -9.2596 -3.2513 -0.4125 Br 1 0.0000 20 C17 -3.6410 -1.0460 1.9900 C.2 1 0.0000 21 O2 -3.4619 -1.9449 2.8113 O.2 1 0.0000 22 O3 -3.4399 -1.2557 0.7946 0.3 1 0.0000 23 C18 -3.8119 -2.6108 0.5922 C.3 1 0.0000 24 C19 -3.9361 -2.8869 -0.9081 C.3 1 0.0000 25 C20 -2.5921 -2.6194 -1.5889 C.ar 1 0.0000 26 C21 -1.3635 -2.9595 -0.9603 C.ar 1 0.0000 27 C22 -0.1342 -2.7025 -1.5787 C.ar 1 0.0000 28 C23 -0.0930 -2.1071 -2.8404 C.ar 1 0.0000 29 C24 -1.2886 -1.7697 -3.4838 C.ar 1 0.0000 30 C25 -2.5201 -2.0220 -2.8770 C.ar 1 0.0000 31 H1 -4.7457 1.4920 0.9248 H 1 0.0000 32 H2 -8.0942 1.7750 4.4790 H 1 0.0000 33 H3 -9.0832 2.9053 3.5231 H 1 0.0000 34 H4 -7.8092 4.1113 5.2438 H 1 0.0000 35 H5 -7.2556 4.5676 3.6145 H 1 0.0000 36 H6 -5.9150 2.8402 5.6805 H 1 0.0000 37 H7 -5.2674 4.2352 4.7838 H 1 0.0000 38 H8 -3.3263 2.5438 4.6499 H 1 0.0000 39 H9 -1.9507 -0.7514 3.6586 H 1 0.0000 40 H10 -2.4754 -0.0147 5.1917 H 1 0.0000 41 H11 -1.4166 0.8922 4.0849 H 1 0.0000 42 H12 -6.7039 -0.8816 3.1716 H 1 0.0000 43 H13 -8.3238 -2.5429 2.3116 H 1 0.0000 44 H14 -7.5483 -1.2324 -1.6936 H 1 0.0000 45 H15 -5.9389 0.4304 -0.8625 H 1 0.0000 46 H16 -4.7675 -2.8022 1.0772 H 1 0.0000 47 H17 -3.0511 -3.2642 1.0198 H 1 0.0000 48 H18 -4.6975 -2.2337 -1.3366 H 1 0.0000 49 H19 -4.2214 -3.9276 -1.0633 H 1 0.0000 50 H20 -1.3865 -3.4247 0.0152 H 1 0.0000 51 H21 0.7866 -2.9655 -1.0794 H 1 0.0000 52 H22 0.8509 -1.9054 -3.3264 H 1 0.0000 53 H23 -1.2582 -1.3092 -4.4594 H 1 0.0000 54 H24 -3.4300 -1.7595 -3.3962 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 2 9 8 9 1 10 9 10 1 11 1 10 2 12 10 11 1 13 4 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 16 19 1 22 1 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 25 30 ar 34 2 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 7 37 1 41 9 38 1 42 11 39 1 43 11 40 1 44 11 41 1 45 14 42 1 46 15 43 1 47 17 44 1 48 18 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 30 54 1 @MOLECULE Specs-AK-968/12119676_1_3 54 57 0 0 0 SMALL NO_CHARGES VDW energy = -7.567310 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -5.1611 0.9257 1.7583 C.3 1 0.0000 3 C3 -5.8817 1.8800 2.6608 C.2 1 0.0000 4 C4 -7.3665 2.1265 2.4840 C.2 1 0.0000 5 C5 -8.0659 2.5925 3.7586 C.3 1 0.0000 6 C6 -7.2986 3.7613 4.3467 C.3 1 0.0000 7 C7 -5.8780 3.3353 4.7101 C.3 1 0.0000 8 C8 -5.1995 2.3889 3.7278 C.2 1 0.0000 9 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 10 C9 -3.4389 0.7469 3.4625 C.2 1 0.0000 11 C10 -2.2396 0.1801 4.1454 C.3 1 0.0000 12 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 13 C11 -6.1740 -0.0920 1.2300 C.ar 1 0.0000 14 C12 -6.7890 -1.0406 2.0925 C.ar 1 0.0000 15 C13 -7.7056 -1.9790 1.6072 C.ar 1 0.0000 16 C14 -8.0404 -1.9990 0.2507 C.ar 1 0.0000 17 C15 -7.4540 -1.0704 -0.6174 C.ar 1 0.0000 18 C16 -6.5398 -0.1297 -0.1424 C.ar 1 0.0000 19 Br1 -9.2600 -3.2489 -0.4165 Br 1 0.0000 20 C17 -3.6410 -1.0460 1.9900 C.2 1 0.0000 21 O2 -3.3032 -1.8925 2.8170 O.2 1 0.0000 22 O3 -3.5986 -1.3080 0.7888 0.3 1 0.0000 23 C18 -3.9716 -2.6748 0.6980 C.3 1 0.0000 24 C19 -4.2672 -3.0269 -0.7619 C.3 1 0.0000 25 C20 -5.0599 -4.3344 -0.8207 C.ar 1 0.0000 26 C21 -6.0299 -4.5667 -1.8333 C.ar 1 0.0000 27 C22 -6.7636 -5.7581 -1.8785 C.ar 1 0.0000 28 C23 -6.5485 -6.7527 -0.9231 C.ar 1 0.0000 29 C24 -5.5938 -6.5517 0.0795 C.ar 1 0.0000 30 C25 -4.8558 -5.3681 0.1338 C.ar 1 0.0000 31 H1 -4.7457 1.4920 0.9248 H 1 0.0000 32 H2 -8.0942 1.7750 4.4790 H 1 0.0000 33 H3 -9.0832 2.9053 3.5231 H 1 0.0000 34 H4 -7.8092 4.1113 5.2438 H 1 0.0000 35 H5 -7.2556 4.5676 3.6145 H 1 0.0000 36 H6 -5.9150 2.8402 5.6805 H 1 0.0000 37 H7 -5.2674 4.2352 4.7838 H 1 0.0000 38 H8 -3.3263 2.5438 4.6499 H 1 0.0000 39 H9 -1.9507 -0.7514 3.6586 H 1 0.0000 40 H10 -2.4754 -0.0147 5.1917 H 1 0.0000 41 H11 -1.4166 0.8922 4.0849 H 1 0.0000 42 H12 -6.5382 -1.0315 3.1428 H 1 0.0000 43 H13 -8.1581 -2.6917 2.2804 H 1 0.0000 44 H14 -7.7126 -1.0832 -1.6660 H 1 0.0000 45 H15 -6.1053 0.5801 -0.8316 H 1 0.0000 46 H16 -4.8606 -2.8503 1.3012 H 1 0.0000 47 H17 -3.1562 -3.2991 1.0641 H 1 0.0000 48 H18 -3.3285 -3.1458 -1.3048 H 1 0.0000 49 H19 -4.8513 -2.2269 -1.2172 H 1 0.0000 50 H20 -6.2000 -3.8033 -2.5795 H 1 0.0000 51 H21 -7.4989 -5.9100 -2.6548 H 1 0.0000 52 H22 -7.1092 -7.6760 -0.9499 H 1 0.0000 53 H23 -5.4264 -7.3198 0.8189 H 1 0.0000 54 H24 -4.1191 -5.2386 0.9128 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 2 9 8 9 1 10 9 10 1 11 1 10 2 12 10 11 1 13 4 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 16 19 1 22 1 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 25 30 ar 34 2 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 7 37 1 41 9 38 1 42 11 39 1 43 11 40 1 44 11 41 1 45 14 42 1 46 15 43 1 47 17 44 1 48 18 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 30 54 1 @MOLECULE Specs-AK-968/12119676_1_4 54 57 0 0 0 SMALL NO_CHARGES VDW energy = -6.289109 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -5.1611 0.9257 1.7583 C.3 1 0.0000 3 C3 -5.8817 1.8800 2.6608 C.2 1 0.0000 4 C4 -7.3665 2.1265 2.4840 C.2 1 0.0000 5 C5 -8.0659 2.5925 3.7586 C.3 1 0.0000 6 C6 -7.2986 3.7613 4.3467 C.3 1 0.0000 7 C7 -5.8780 3.3353 4.7101 C.3 1 0.0000 8 C8 -5.1995 2.3889 3.7278 C.2 1 0.0000 9 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 10 C9 -3.4389 0.7469 3.4625 C.2 1 0.0000 11 C10 -2.2396 0.1801 4.1454 C.3 1 0.0000 12 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 13 C11 -6.1740 -0.0920 1.2300 C.ar 1 0.0000 14 C12 -6.8204 -1.0130 2.0995 C.ar 1 0.0000 15 C13 -7.7371 -1.9515 1.6145 C.ar 1 0.0000 16 C14 -8.0407 -1.9991 0.2514 C.ar 1 0.0000 17 C15 -7.4230 -1.0979 -0.6239 C.ar 1 0.0000 18 C16 -6.5085 -0.1573 -0.1493 C.ar 1 0.0000 19 Br1 -9.2598 -3.2497 -0.4151 Br 1 0.0000 20 C17 -3.6410 -1.0460 1.9900 C.2 1 0.0000 21 O2 -3.4941 -1.2718 0.7892 O.2 1 0.0000 22 O3 -3.4097 -1.9288 2.8150 0.3 1 0.0000 23 C18 -3.4912 -3.1437 2.0849 C.3 1 0.0000 24 C19 -3.3921 -4.3268 3.0508 C.3 1 0.0000 25 C20 -2.9583 -5.5771 2.2829 C.ar 1 0.0000 26 C21 -3.4005 -5.8201 0.9541 C.ar 1 0.0000 27 C22 -3.0131 -6.9708 0.2572 C.ar 1 0.0000 28 C23 -2.1711 -7.9070 0.8594 C.ar 1 0.0000 29 C24 -1.7157 -7.6874 2.1638 C.ar 1 0.0000 30 C25 -2.0948 -6.5433 2.8678 C.ar 1 0.0000 31 H1 -4.7457 1.4920 0.9248 H 1 0.0000 32 H2 -8.0942 1.7750 4.4790 H 1 0.0000 33 H3 -9.0832 2.9053 3.5231 H 1 0.0000 34 H4 -7.8092 4.1113 5.2438 H 1 0.0000 35 H5 -7.2556 4.5676 3.6145 H 1 0.0000 36 H6 -5.9150 2.8402 5.6805 H 1 0.0000 37 H7 -5.2674 4.2352 4.7838 H 1 0.0000 38 H8 -3.3263 2.5438 4.6499 H 1 0.0000 39 H9 -1.9507 -0.7514 3.6586 H 1 0.0000 40 H10 -2.4754 -0.0147 5.1917 H 1 0.0000 41 H11 -1.4166 0.8922 4.0849 H 1 0.0000 42 H12 -6.5938 -0.9824 3.1548 H 1 0.0000 43 H13 -8.2137 -2.6431 2.2932 H 1 0.0000 44 H14 -7.6574 -1.1321 -1.6776 H 1 0.0000 45 H15 -6.0495 0.5311 -0.8443 H 1 0.0000 46 H16 -2.6750 -3.1920 1.3663 H 1 0.0000 47 H17 -4.4433 -3.1861 1.5554 H 1 0.0000 48 H18 -4.3649 -4.5024 3.5123 H 1 0.0000 49 H19 -2.6580 -4.1027 3.8251 H 1 0.0000 50 H20 -4.0497 -5.0981 0.4788 H 1 0.0000 51 H21 -3.3659 -7.1361 -0.7500 H 1 0.0000 52 H22 -1.8659 -8.7980 0.3295 H 1 0.0000 53 H23 -1.0646 -8.4106 2.6306 H 1 0.0000 54 H24 -1.7247 -6.3918 3.8710 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 2 9 8 9 1 10 9 10 1 11 1 10 2 12 10 11 1 13 4 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 16 19 1 22 1 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 25 30 ar 34 2 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 7 37 1 41 9 38 1 42 11 39 1 43 11 40 1 44 11 41 1 45 14 42 1 46 15 43 1 47 17 44 1 48 18 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 30 54 1 @MOLECULE Specs-AK-968/12119676_1_5 54 57 0 0 0 SMALL NO_CHARGES VDW energy = -6.281978 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -5.1611 0.9257 1.7583 C.3 1 0.0000 3 C3 -5.8817 1.8800 2.6608 C.2 1 0.0000 4 C4 -7.3665 2.1265 2.4840 C.2 1 0.0000 5 C5 -8.0659 2.5925 3.7586 C.3 1 0.0000 6 C6 -7.2986 3.7613 4.3467 C.3 1 0.0000 7 C7 -5.8780 3.3353 4.7101 C.3 1 0.0000 8 C8 -5.1995 2.3889 3.7278 C.2 1 0.0000 9 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 10 C9 -3.4389 0.7469 3.4625 C.2 1 0.0000 11 C10 -2.2396 0.1801 4.1454 C.3 1 0.0000 12 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 13 C11 -6.1740 -0.0920 1.2300 C.ar 1 0.0000 14 C12 -6.6977 0.0008 -0.0888 C.ar 1 0.0000 15 C13 -7.6330 -0.9225 -0.5674 C.ar 1 0.0000 16 C14 -8.0720 -1.9672 0.2501 C.ar 1 0.0000 17 C15 -7.5656 -2.0844 1.5500 C.ar 1 0.0000 18 C16 -6.6314 -1.1692 2.0356 C.ar 1 0.0000 19 Br1 -9.3250 -3.2077 -0.3712 Br 1 0.0000 20 C17 -3.6410 -1.0460 1.9900 C.2 1 0.0000 21 O2 -3.3527 -1.2298 0.8078 O.2 1 0.0000 22 O3 -3.5510 -1.9708 2.7963 0.3 1 0.0000 23 C18 -2.5348 -2.8142 2.2751 C.3 1 0.0000 24 C19 -2.1797 -3.8844 3.3101 C.3 1 0.0000 25 C20 -1.5333 -5.0796 2.6066 C.ar 1 0.0000 26 C21 -0.6230 -4.9009 1.5297 C.ar 1 0.0000 27 C22 -0.0421 -5.9956 0.8786 C.ar 1 0.0000 28 C23 -0.3450 -7.2963 1.2842 C.ar 1 0.0000 29 C24 -1.2321 -7.4990 2.3468 C.ar 1 0.0000 30 C25 -1.8166 -6.4150 3.0039 C.ar 1 0.0000 31 H1 -4.7457 1.4920 0.9248 H 1 0.0000 32 H2 -8.0942 1.7750 4.4790 H 1 0.0000 33 H3 -9.0832 2.9053 3.5231 H 1 0.0000 34 H4 -7.8092 4.1113 5.2438 H 1 0.0000 35 H5 -7.2556 4.5676 3.6145 H 1 0.0000 36 H6 -5.9150 2.8402 5.6805 H 1 0.0000 37 H7 -5.2674 4.2352 4.7838 H 1 0.0000 38 H8 -3.3263 2.5438 4.6499 H 1 0.0000 39 H9 -1.9507 -0.7514 3.6586 H 1 0.0000 40 H10 -2.4754 -0.0147 5.1917 H 1 0.0000 41 H11 -1.4166 0.8922 4.0849 H 1 0.0000 42 H12 -6.3627 0.8035 -0.7287 H 1 0.0000 43 H13 -8.0190 -0.8305 -1.5716 H 1 0.0000 44 H14 -7.9026 -2.8920 2.1829 H 1 0.0000 45 H15 -6.2515 -1.2846 3.0406 H 1 0.0000 46 H16 -1.6507 -2.2212 2.0478 H 1 0.0000 47 H17 -2.8930 -3.2947 1.3644 H 1 0.0000 48 H18 -3.0861 -4.2102 3.8224 H 1 0.0000 49 H19 -1.4812 -3.4690 4.0368 H 1 0.0000 50 H20 -0.3799 -3.8967 1.2118 H 1 0.0000 51 H21 0.6431 -5.8349 0.0595 H 1 0.0000 52 H22 0.0988 -8.1478 0.7885 H 1 0.0000 53 H23 -1.4672 -8.5043 2.6614 H 1 0.0000 54 H24 -2.4928 -6.5961 3.8262 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 2 9 8 9 1 10 9 10 1 11 1 10 2 12 10 11 1 13 4 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 16 19 1 22 1 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 25 30 ar 34 2 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 7 37 1 41 9 38 1 42 11 39 1 43 11 40 1 44 11 41 1 45 14 42 1 46 15 43 1 47 17 44 1 48 18 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 30 54 1 @MOLECULE Specs-AK-968/12119676_1_6 54 57 0 0 0 SMALL NO_CHARGES VDW energy = -6.024179 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -5.1611 0.9257 1.7583 C.3 1 0.0000 3 C3 -5.8817 1.8800 2.6608 C.2 1 0.0000 4 C4 -7.3665 2.1265 2.4840 C.2 1 0.0000 5 C5 -8.0659 2.5925 3.7586 C.3 1 0.0000 6 C6 -7.2986 3.7613 4.3467 C.3 1 0.0000 7 C7 -5.8780 3.3353 4.7101 C.3 1 0.0000 8 C8 -5.1995 2.3889 3.7278 C.2 1 0.0000 9 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 10 C9 -3.4389 0.7469 3.4625 C.2 1 0.0000 11 C10 -2.2396 0.1801 4.1454 C.3 1 0.0000 12 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 13 C11 -6.1740 -0.0920 1.2300 C.ar 1 0.0000 14 C12 -6.9436 -0.8977 2.1135 C.ar 1 0.0000 15 C13 -7.8606 -1.8367 1.6302 C.ar 1 0.0000 16 C14 -8.0419 -1.9994 0.2543 C.ar 1 0.0000 17 C15 -7.3013 -1.2127 -0.6359 C.ar 1 0.0000 18 C16 -6.3854 -0.2725 -0.1633 C.ar 1 0.0000 19 Br1 -9.2596 -3.2528 -0.4097 Br 1 0.0000 20 C17 -3.6410 -1.0460 1.9900 C.2 1 0.0000 21 O2 -3.4088 -1.9283 2.8160 O.2 1 0.0000 22 O3 -3.4930 -1.2722 0.7899 0.3 1 0.0000 23 C18 -3.3828 -2.6844 0.6936 C.3 1 0.0000 24 C19 -3.3681 -3.0955 -0.7806 C.3 1 0.0000 25 C20 -3.5755 -4.6076 -0.8905 C.ar 1 0.0000 26 C21 -3.1001 -5.4945 0.1133 C.ar 1 0.0000 27 C22 -3.2792 -6.8788 0.0053 C.ar 1 0.0000 28 C23 -3.9408 -7.4178 -1.0991 C.ar 1 0.0000 29 C24 -4.4251 -6.5655 -2.0972 C.ar 1 0.0000 30 C25 -4.2530 -5.1837 -1.9996 C.ar 1 0.0000 31 H1 -4.7457 1.4920 0.9248 H 1 0.0000 32 H2 -8.0942 1.7750 4.4790 H 1 0.0000 33 H3 -9.0832 2.9053 3.5231 H 1 0.0000 34 H4 -7.8092 4.1113 5.2438 H 1 0.0000 35 H5 -7.2556 4.5676 3.6145 H 1 0.0000 36 H6 -5.9150 2.8402 5.6805 H 1 0.0000 37 H7 -5.2674 4.2352 4.7838 H 1 0.0000 38 H8 -3.3263 2.5438 4.6499 H 1 0.0000 39 H9 -1.9507 -0.7514 3.6586 H 1 0.0000 40 H10 -2.4754 -0.0147 5.1917 H 1 0.0000 41 H11 -1.4166 0.8922 4.0849 H 1 0.0000 42 H12 -6.8121 -0.7775 3.1786 H 1 0.0000 43 H13 -8.4321 -2.4396 2.3201 H 1 0.0000 44 H14 -7.4410 -1.3359 -1.6998 H 1 0.0000 45 H15 -5.8301 0.3265 -0.8708 H 1 0.0000 46 H16 -4.2308 -3.1505 1.1924 H 1 0.0000 47 H17 -2.4581 -3.0100 1.1705 H 1 0.0000 48 H18 -2.4083 -2.8266 -1.2239 H 1 0.0000 49 H19 -4.1697 -2.5793 -1.3094 H 1 0.0000 50 H20 -2.5901 -5.0851 0.9740 H 1 0.0000 51 H21 -2.9049 -7.5333 0.7785 H 1 0.0000 52 H22 -4.0847 -8.4848 -1.1912 H 1 0.0000 53 H23 -4.9369 -6.9809 -2.9518 H 1 0.0000 54 H24 -4.6419 -4.5452 -2.7790 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 2 9 8 9 1 10 9 10 1 11 1 10 2 12 10 11 1 13 4 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 16 19 1 22 1 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 25 30 ar 34 2 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 7 37 1 41 9 38 1 42 11 39 1 43 11 40 1 44 11 41 1 45 14 42 1 46 15 43 1 47 17 44 1 48 18 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 30 54 1 @MOLECULE Specs-AK-968/12119676_1_7 54 57 0 0 0 SMALL NO_CHARGES VDW energy = -5.779847 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -5.1611 0.9257 1.7583 C.3 1 0.0000 3 C3 -5.8817 1.8800 2.6608 C.2 1 0.0000 4 C4 -7.3665 2.1265 2.4840 C.2 1 0.0000 5 C5 -8.0659 2.5925 3.7586 C.3 1 0.0000 6 C6 -7.2986 3.7613 4.3467 C.3 1 0.0000 7 C7 -5.8780 3.3353 4.7101 C.3 1 0.0000 8 C8 -5.1995 2.3889 3.7278 C.2 1 0.0000 9 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 10 C9 -3.4389 0.7469 3.4625 C.2 1 0.0000 11 C10 -2.2396 0.1801 4.1454 C.3 1 0.0000 12 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 13 C11 -6.1740 -0.0920 1.2300 C.ar 1 0.0000 14 C12 -6.3102 -0.3466 -0.1624 C.ar 1 0.0000 15 C13 -7.2449 -1.2679 -0.6460 C.ar 1 0.0000 16 C14 -8.0687 -1.9659 0.2410 C.ar 1 0.0000 17 C15 -7.9484 -1.7382 1.6171 C.ar 1 0.0000 18 C16 -7.0182 -0.8223 2.1090 C.ar 1 0.0000 19 Br1 -9.3266 -3.1976 -0.3876 Br 1 0.0000 20 C17 -3.6410 -1.0460 1.9900 C.2 1 0.0000 21 O2 -3.8573 -2.0377 2.6859 O.2 1 0.0000 22 O3 -3.0449 -1.1631 0.9203 0.3 1 0.0000 23 C18 -3.4304 -2.4357 0.4228 C.3 1 0.0000 24 C19 -2.7013 -2.7106 -0.8945 C.3 1 0.0000 25 C20 -1.2237 -2.9894 -0.6110 C.ar 1 0.0000 26 C21 -0.6769 -2.8288 0.6911 C.ar 1 0.0000 27 C22 0.6779 -3.0719 0.9465 C.ar 1 0.0000 28 C23 1.5237 -3.4871 -0.0833 C.ar 1 0.0000 29 C24 1.0084 -3.6600 -1.3724 C.ar 1 0.0000 30 C25 -0.3410 -3.4214 -1.6383 C.ar 1 0.0000 31 H1 -4.7457 1.4920 0.9248 H 1 0.0000 32 H2 -8.0942 1.7750 4.4790 H 1 0.0000 33 H3 -9.0832 2.9053 3.5231 H 1 0.0000 34 H4 -7.8092 4.1113 5.2438 H 1 0.0000 35 H5 -7.2556 4.5676 3.6145 H 1 0.0000 36 H6 -5.9150 2.8402 5.6805 H 1 0.0000 37 H7 -5.2674 4.2352 4.7838 H 1 0.0000 38 H8 -3.3263 2.5438 4.6499 H 1 0.0000 39 H9 -1.9507 -0.7514 3.6586 H 1 0.0000 40 H10 -2.4754 -0.0147 5.1917 H 1 0.0000 41 H11 -1.4166 0.8922 4.0849 H 1 0.0000 42 H12 -5.6765 0.1863 -0.8554 H 1 0.0000 43 H13 -7.3326 -1.4430 -1.7079 H 1 0.0000 44 H14 -8.5832 -2.2777 2.3045 H 1 0.0000 45 H15 -6.9409 -0.6686 3.1758 H 1 0.0000 46 H16 -4.5056 -2.4495 0.2527 H 1 0.0000 47 H17 -3.1686 -3.2046 1.1500 H 1 0.0000 48 H18 -2.7888 -1.8410 -1.5473 H 1 0.0000 49 H19 -3.1476 -3.5774 -1.3824 H 1 0.0000 50 H20 -1.3259 -2.5114 1.4953 H 1 0.0000 51 H21 1.0716 -2.9384 1.9432 H 1 0.0000 52 H22 2.5707 -3.6780 0.1039 H 1 0.0000 53 H23 1.6613 -3.9810 -2.1695 H 1 0.0000 54 H24 -0.7175 -3.5688 -2.6398 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 2 9 8 9 1 10 9 10 1 11 1 10 2 12 10 11 1 13 4 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 16 19 1 22 1 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 25 30 ar 34 2 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 7 37 1 41 9 38 1 42 11 39 1 43 11 40 1 44 11 41 1 45 14 42 1 46 15 43 1 47 17 44 1 48 18 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 30 54 1 @MOLECULE Specs-AK-968/12119676_1_8 54 57 0 0 0 SMALL NO_CHARGES VDW energy = -3.293952 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -5.1611 0.9257 1.7583 C.3 1 0.0000 3 C3 -5.8817 1.8800 2.6608 C.2 1 0.0000 4 C4 -7.3665 2.1265 2.4840 C.2 1 0.0000 5 C5 -8.0659 2.5925 3.7586 C.3 1 0.0000 6 C6 -7.2986 3.7613 4.3467 C.3 1 0.0000 7 C7 -5.8780 3.3353 4.7101 C.3 1 0.0000 8 C8 -5.1995 2.3889 3.7278 C.2 1 0.0000 9 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 10 C9 -3.4389 0.7469 3.4625 C.2 1 0.0000 11 C10 -2.2396 0.1801 4.1454 C.3 1 0.0000 12 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 13 C11 -6.1740 -0.0920 1.2300 C.ar 1 0.0000 14 C12 -6.3102 -0.3466 -0.1624 C.ar 1 0.0000 15 C13 -7.2449 -1.2679 -0.6460 C.ar 1 0.0000 16 C14 -8.0687 -1.9659 0.2410 C.ar 1 0.0000 17 C15 -7.9484 -1.7382 1.6171 C.ar 1 0.0000 18 C16 -7.0182 -0.8223 2.1090 C.ar 1 0.0000 19 Br1 -9.3266 -3.1976 -0.3876 Br 1 0.0000 20 C17 -3.6410 -1.0460 1.9900 C.2 1 0.0000 21 O2 -3.8246 -2.0323 2.7028 O.2 1 0.0000 22 O3 -3.0775 -1.1685 0.9033 0.3 1 0.0000 23 C18 -2.5958 -2.5039 0.8883 C.3 1 0.0000 24 C19 -3.7382 -3.4541 0.5216 C.3 1 0.0000 25 C20 -3.1669 -4.8339 0.1882 C.ar 1 0.0000 26 C21 -2.1570 -5.4303 0.9911 C.ar 1 0.0000 27 C22 -1.6259 -6.6872 0.6776 C.ar 1 0.0000 28 C23 -2.0887 -7.3874 -0.4376 C.ar 1 0.0000 29 C24 -3.0878 -6.8255 -1.2397 C.ar 1 0.0000 30 C25 -3.6251 -5.5735 -0.9362 C.ar 1 0.0000 31 H1 -4.7457 1.4920 0.9248 H 1 0.0000 32 H2 -8.0942 1.7750 4.4790 H 1 0.0000 33 H3 -9.0832 2.9053 3.5231 H 1 0.0000 34 H4 -7.8092 4.1113 5.2438 H 1 0.0000 35 H5 -7.2556 4.5676 3.6145 H 1 0.0000 36 H6 -5.9150 2.8402 5.6805 H 1 0.0000 37 H7 -5.2674 4.2352 4.7838 H 1 0.0000 38 H8 -3.3263 2.5438 4.6499 H 1 0.0000 39 H9 -1.9507 -0.7514 3.6586 H 1 0.0000 40 H10 -2.4754 -0.0147 5.1917 H 1 0.0000 41 H11 -1.4166 0.8922 4.0849 H 1 0.0000 42 H12 -5.6765 0.1863 -0.8554 H 1 0.0000 43 H13 -7.3326 -1.4430 -1.7079 H 1 0.0000 44 H14 -8.5832 -2.2777 2.3045 H 1 0.0000 45 H15 -6.9409 -0.6686 3.1758 H 1 0.0000 46 H16 -2.2098 -2.7627 1.8727 H 1 0.0000 47 H17 -1.7979 -2.5940 0.1509 H 1 0.0000 48 H18 -4.2733 -3.0627 -0.3448 H 1 0.0000 49 H19 -4.4246 -3.5389 1.3644 H 1 0.0000 50 H20 -1.7957 -4.8966 1.8589 H 1 0.0000 51 H21 -0.8557 -7.1181 1.3000 H 1 0.0000 52 H22 -1.6857 -8.3584 -0.6874 H 1 0.0000 53 H23 -3.4465 -7.3658 -2.1023 H 1 0.0000 54 H24 -4.4007 -5.1632 -1.5660 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 2 9 8 9 1 10 9 10 1 11 1 10 2 12 10 11 1 13 4 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 16 19 1 22 1 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 25 30 ar 34 2 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 7 37 1 41 9 38 1 42 11 39 1 43 11 40 1 44 11 41 1 45 14 42 1 46 15 43 1 47 17 44 1 48 18 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 30 54 1 @MOLECULE Specs-AK-968/12119676_1_9 54 57 0 0 0 SMALL NO_CHARGES VDW energy = -3.215550 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -5.1611 0.9257 1.7583 C.3 1 0.0000 3 C3 -5.8817 1.8800 2.6608 C.2 1 0.0000 4 C4 -7.3665 2.1265 2.4840 C.2 1 0.0000 5 C5 -8.0659 2.5925 3.7586 C.3 1 0.0000 6 C6 -7.2986 3.7613 4.3467 C.3 1 0.0000 7 C7 -5.8780 3.3353 4.7101 C.3 1 0.0000 8 C8 -5.1995 2.3889 3.7278 C.2 1 0.0000 9 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 10 C9 -3.4389 0.7469 3.4625 C.2 1 0.0000 11 C10 -2.2396 0.1801 4.1454 C.3 1 0.0000 12 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 13 C11 -6.1740 -0.0920 1.2300 C.ar 1 0.0000 14 C12 -6.8047 -1.0269 2.0962 C.ar 1 0.0000 15 C13 -7.7214 -1.9653 1.6110 C.ar 1 0.0000 16 C14 -8.0405 -1.9991 0.2510 C.ar 1 0.0000 17 C15 -7.4385 -1.0841 -0.6208 C.ar 1 0.0000 18 C16 -6.5241 -0.1434 -0.1460 C.ar 1 0.0000 19 Br1 -9.2599 -3.2493 -0.4158 Br 1 0.0000 20 C17 -3.6410 -1.0460 1.9900 C.2 1 0.0000 21 O2 -3.5679 -1.9752 2.7937 O.2 1 0.0000 22 O3 -3.3341 -1.2255 0.8123 0.3 1 0.0000 23 C18 -2.3259 -2.2246 0.8441 C.3 1 0.0000 24 C19 -1.8469 -2.5113 -0.5810 C.3 1 0.0000 25 C20 -0.9329 -1.3773 -1.0497 C.ar 1 0.0000 26 C21 -0.4463 -1.3225 -2.3841 C.ar 1 0.0000 27 C22 0.4003 -0.2914 -2.8082 C.ar 1 0.0000 28 C23 0.7804 0.7160 -1.9200 C.ar 1 0.0000 29 C24 0.3089 0.6892 -0.6032 C.ar 1 0.0000 30 C25 -0.5363 -0.3336 -0.1696 C.ar 1 0.0000 31 H1 -4.7457 1.4920 0.9248 H 1 0.0000 32 H2 -8.0942 1.7750 4.4790 H 1 0.0000 33 H3 -9.0832 2.9053 3.5231 H 1 0.0000 34 H4 -7.8092 4.1113 5.2438 H 1 0.0000 35 H5 -7.2556 4.5676 3.6145 H 1 0.0000 36 H6 -5.9150 2.8402 5.6805 H 1 0.0000 37 H7 -5.2674 4.2352 4.7838 H 1 0.0000 38 H8 -3.3263 2.5438 4.6499 H 1 0.0000 39 H9 -1.9507 -0.7514 3.6586 H 1 0.0000 40 H10 -2.4754 -0.0147 5.1917 H 1 0.0000 41 H11 -1.4166 0.8922 4.0849 H 1 0.0000 42 H12 -6.5661 -1.0071 3.1491 H 1 0.0000 43 H13 -8.1859 -2.6675 2.2871 H 1 0.0000 44 H14 -7.6849 -1.1075 -1.6721 H 1 0.0000 45 H15 -6.0774 0.5557 -0.8383 H 1 0.0000 46 H16 -2.7300 -3.1356 1.2818 H 1 0.0000 47 H17 -1.4866 -1.8748 1.4456 H 1 0.0000 48 H18 -2.7081 -2.5834 -1.2468 H 1 0.0000 49 H19 -1.2962 -3.4521 -0.5965 H 1 0.0000 50 H20 -0.7391 -2.0966 -3.0796 H 1 0.0000 51 H21 0.7612 -0.2735 -3.8259 H 1 0.0000 52 H22 1.4329 1.5166 -2.2380 H 1 0.0000 53 H23 0.6021 1.4675 0.0846 H 1 0.0000 54 H24 -0.8934 -0.3292 0.8496 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 2 9 8 9 1 10 9 10 1 11 1 10 2 12 10 11 1 13 4 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 16 19 1 22 1 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 25 30 ar 34 2 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 7 37 1 41 9 38 1 42 11 39 1 43 11 40 1 44 11 41 1 45 14 42 1 46 15 43 1 47 17 44 1 48 18 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 30 54 1 @MOLECULE Specs-AK-968/12119676_1_10 54 57 0 0 0 SMALL NO_CHARGES VDW energy = -3.111179 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -5.1611 0.9257 1.7583 C.3 1 0.0000 3 C3 -5.8817 1.8800 2.6608 C.2 1 0.0000 4 C4 -7.3665 2.1265 2.4840 C.2 1 0.0000 5 C5 -8.0659 2.5925 3.7586 C.3 1 0.0000 6 C6 -7.2986 3.7613 4.3467 C.3 1 0.0000 7 C7 -5.8780 3.3353 4.7101 C.3 1 0.0000 8 C8 -5.1995 2.3889 3.7278 C.2 1 0.0000 9 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 10 C9 -3.4389 0.7469 3.4625 C.2 1 0.0000 11 C10 -2.2396 0.1801 4.1454 C.3 1 0.0000 12 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 13 C11 -6.1740 -0.0920 1.2300 C.ar 1 0.0000 14 C12 -6.8825 -0.9562 2.1093 C.ar 1 0.0000 15 C13 -7.7993 -1.8950 1.6251 C.ar 1 0.0000 16 C14 -8.0412 -1.9993 0.2529 C.ar 1 0.0000 17 C15 -7.3616 -1.1544 -0.6326 C.ar 1 0.0000 18 C16 -6.4464 -0.2140 -0.1591 C.ar 1 0.0000 19 Br1 -9.2596 -3.2513 -0.4125 Br 1 0.0000 20 C17 -3.6410 -1.0460 1.9900 C.2 1 0.0000 21 O2 -3.6204 -1.9888 2.7808 O.2 1 0.0000 22 O3 -3.2815 -1.2119 0.8252 0.3 1 0.0000 23 C18 -3.2362 -2.6203 0.6523 C.3 1 0.0000 24 C19 -4.6432 -3.1428 0.3524 C.3 1 0.0000 25 C20 -4.5793 -4.6449 0.0673 C.ar 1 0.0000 26 C21 -4.5463 -5.5974 1.1218 C.ar 1 0.0000 27 C22 -4.4749 -6.9707 0.8598 C.ar 1 0.0000 28 C23 -4.4413 -7.4343 -0.4563 C.ar 1 0.0000 29 C24 -4.4805 -6.5175 -1.5123 C.ar 1 0.0000 30 C25 -4.5525 -5.1460 -1.2629 C.ar 1 0.0000 31 H1 -4.7457 1.4920 0.9248 H 1 0.0000 32 H2 -8.0942 1.7750 4.4790 H 1 0.0000 33 H3 -9.0832 2.9053 3.5231 H 1 0.0000 34 H4 -7.8092 4.1113 5.2438 H 1 0.0000 35 H5 -7.2556 4.5676 3.6145 H 1 0.0000 36 H6 -5.9150 2.8402 5.6805 H 1 0.0000 37 H7 -5.2674 4.2352 4.7838 H 1 0.0000 38 H8 -3.3263 2.5438 4.6499 H 1 0.0000 39 H9 -1.9507 -0.7514 3.6586 H 1 0.0000 40 H10 -2.4754 -0.0147 5.1917 H 1 0.0000 41 H11 -1.4166 0.8922 4.0849 H 1 0.0000 42 H12 -6.7039 -0.8816 3.1716 H 1 0.0000 43 H13 -8.3238 -2.5429 2.3116 H 1 0.0000 44 H14 -7.5483 -1.2324 -1.6936 H 1 0.0000 45 H15 -5.9389 0.4304 -0.8625 H 1 0.0000 46 H16 -2.8616 -3.0868 1.5618 H 1 0.0000 47 H17 -2.5739 -2.8632 -0.1789 H 1 0.0000 48 H18 -5.0461 -2.6240 -0.5185 H 1 0.0000 49 H19 -5.2882 -2.9632 1.2127 H 1 0.0000 50 H20 -4.5760 -5.2471 2.1440 H 1 0.0000 51 H21 -4.4461 -7.6754 1.6777 H 1 0.0000 52 H22 -4.3871 -8.4925 -0.6688 H 1 0.0000 53 H23 -4.4546 -6.8746 -2.5304 H 1 0.0000 54 H24 -4.5891 -4.4577 -2.0943 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 2 9 8 9 1 10 9 10 1 11 1 10 2 12 10 11 1 13 4 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 16 19 1 22 1 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 25 30 ar 34 2 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 7 37 1 41 9 38 1 42 11 39 1 43 11 40 1 44 11 41 1 45 14 42 1 46 15 43 1 47 17 44 1 48 18 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 30 54 1 @MOLECULE Specs-AE-848/13198116_1_1 44 45 0 0 0 SMALL NO_CHARGES VDW energy = -27.892447 @ATOM 1 C1 2.9464 -2.6622 -1.0487 C.ar 1 0.0000 2 S1 4.3920 -1.9095 -0.5341 S.2 1 0.0000 3 C2 4.7115 -3.1020 0.6218 C.ar 1 0.0000 4 C3 3.7276 -4.0799 0.6560 C.ar 1 0.0000 5 C4 2.7118 -3.8440 -0.3585 C.ar 1 0.0000 6 C5 1.6250 -4.6130 -0.6800 C.2 1 0.0000 7 O1 0.6328 -4.0930 -1.1883 O.2 1 0.0000 8 O2 1.6409 -5.8230 -0.4609 0.3 1 0.0000 9 C6 0.9089 -6.3999 -1.5330 C.3 1 0.0000 10 C7 1.1725 -7.9069 -1.5766 C.3 1 0.0000 11 C8 3.6100 -5.2620 1.5580 C.ar 1 0.0000 12 C9 4.7566 -5.9809 1.9914 C.ar 1 0.0000 13 C10 4.6443 -7.0974 2.8278 C.ar 1 0.0000 14 C11 3.3869 -7.5272 3.2605 C.ar 1 0.0000 15 C12 2.2430 -6.8320 2.8540 C.ar 1 0.0000 16 C13 2.3445 -5.7173 2.0209 C.ar 1 0.0000 17 Cl1 3.2314 -8.8913 4.2802 Cl 1 0.0000 18 N1 2.1110 -2.2640 -1.9540 N.am 1 0.0000 19 C14 2.3310 -1.1540 -2.6030 C.2 1 0.0000 20 C15 2.5970 -1.1866 -4.0812 C.3 1 0.0000 21 C16 3.1343 0.1717 -4.5339 C.3 1 0.0000 22 C17 1.2960 -1.4948 -4.8254 C.3 1 0.0000 23 C18 3.6302 -2.2725 -4.3891 C.3 1 0.0000 24 O3 2.3206 -0.0796 -2.0038 O.2 1 0.0000 25 H1 5.5577 -3.1637 1.2901 H 1 0.0000 26 H2 1.2247 -5.9482 -2.4723 H 1 0.0000 27 H3 -0.1562 -6.2222 -1.3810 H 1 0.0000 28 H4 0.6110 -8.3499 -2.3992 H 1 0.0000 29 H5 0.8573 -8.3581 -0.6362 H 1 0.0000 30 H6 2.2366 -8.0850 -1.7260 H 1 0.0000 31 H7 5.7322 -5.6536 1.6647 H 1 0.0000 32 H8 5.5294 -7.6311 3.1418 H 1 0.0000 33 H9 1.2712 -7.1622 3.1896 H 1 0.0000 34 H10 1.4467 -5.1942 1.7251 H 1 0.0000 35 H11 1.2800 -2.8190 -2.1610 H 1 0.0000 36 H12 3.3269 0.1480 -5.6060 H 1 0.0000 37 H13 4.0613 0.3910 -4.0023 H 1 0.0000 38 H14 2.3983 0.9451 -4.3134 H 1 0.0000 39 H15 1.4888 -1.5190 -5.8988 H 1 0.0000 40 H16 0.5600 -0.7210 -4.6066 H 1 0.0000 41 H17 0.9127 -2.4627 -4.5033 H 1 0.0000 42 H18 3.8222 -2.2967 -5.4620 H 1 0.0000 43 H19 3.2469 -3.2405 -4.0670 H 1 0.0000 44 H20 4.5566 -2.0537 -3.8583 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 4 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 20 23 1 25 19 24 2 26 3 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 18 35 1 37 21 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 23 44 1 @MOLECULE Specs-AE-848/13198116_1_2 44 45 0 0 0 SMALL NO_CHARGES VDW energy = -25.899896 @ATOM 1 C1 2.9464 -2.6622 -1.0487 C.ar 1 0.0000 2 S1 4.3920 -1.9095 -0.5341 S.2 1 0.0000 3 C2 4.7115 -3.1020 0.6218 C.ar 1 0.0000 4 C3 3.7276 -4.0799 0.6560 C.ar 1 0.0000 5 C4 2.7118 -3.8440 -0.3585 C.ar 1 0.0000 6 C5 1.6250 -4.6130 -0.6800 C.2 1 0.0000 7 O1 0.5992 -4.0814 -1.1024 O.2 1 0.0000 8 O2 1.6745 -5.8346 -0.5468 0.3 1 0.0000 9 C6 0.9208 -6.3532 -1.6334 C.3 1 0.0000 10 C7 1.5528 -7.6623 -2.1125 C.3 1 0.0000 11 C8 3.6100 -5.2620 1.5580 C.ar 1 0.0000 12 C9 2.3483 -5.7056 2.0381 C.ar 1 0.0000 13 C10 2.2401 -6.8074 2.8944 C.ar 1 0.0000 14 C11 3.3853 -7.5020 3.2932 C.ar 1 0.0000 15 C12 4.6387 -7.0899 2.8284 C.ar 1 0.0000 16 C13 4.7569 -5.9932 1.9738 C.ar 1 0.0000 17 Cl1 3.2714 -8.8486 4.3415 Cl 1 0.0000 18 N1 2.1110 -2.2640 -1.9540 N.am 1 0.0000 19 C14 2.3310 -1.1540 -2.6030 C.2 1 0.0000 20 C15 2.2184 -1.1230 -4.1008 C.3 1 0.0000 21 C16 2.4985 0.2933 -4.6051 C.3 1 0.0000 22 C17 0.8057 -1.5419 -4.5134 C.3 1 0.0000 23 C18 3.2355 -2.0915 -4.7082 C.3 1 0.0000 24 O3 2.6310 -0.1317 -1.9878 O.2 1 0.0000 25 H1 5.5577 -3.1637 1.2901 H 1 0.0000 26 H2 0.9167 -5.6316 -2.4491 H 1 0.0000 27 H3 -0.1023 -6.5425 -1.3068 H 1 0.0000 28 H4 0.9748 -8.0605 -2.9465 H 1 0.0000 29 H5 1.5576 -8.3834 -1.2957 H 1 0.0000 30 H6 2.5755 -7.4742 -2.4366 H 1 0.0000 31 H7 1.4581 -5.1768 1.7322 H 1 0.0000 32 H8 1.2708 -7.1247 3.2502 H 1 0.0000 33 H9 5.5239 -7.6274 3.1344 H 1 0.0000 34 H10 5.7356 -5.6977 1.6244 H 1 0.0000 35 H11 1.2800 -2.8190 -2.1610 H 1 0.0000 36 H12 2.4165 0.3157 -5.6913 H 1 0.0000 37 H13 3.5054 0.5915 -4.3098 H 1 0.0000 38 H14 1.7742 0.9830 -4.1712 H 1 0.0000 39 H15 0.7238 -1.5200 -5.6010 H 1 0.0000 40 H16 0.0811 -0.8517 -4.0811 H 1 0.0000 41 H17 0.6057 -2.5512 -4.1544 H 1 0.0000 42 H18 3.1528 -2.0696 -5.7951 H 1 0.0000 43 H19 3.0355 -3.1008 -4.3492 H 1 0.0000 44 H20 4.2417 -1.7938 -4.4136 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 4 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 20 23 1 25 19 24 2 26 3 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 18 35 1 37 21 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 23 44 1 @MOLECULE Specs-AE-848/13198116_1_3 44 45 0 0 0 SMALL NO_CHARGES VDW energy = -25.715331 @ATOM 1 C1 2.9464 -2.6622 -1.0487 C.ar 1 0.0000 2 S1 4.3920 -1.9095 -0.5341 S.2 1 0.0000 3 C2 4.7115 -3.1020 0.6218 C.ar 1 0.0000 4 C3 3.7276 -4.0799 0.6560 C.ar 1 0.0000 5 C4 2.7118 -3.8440 -0.3585 C.ar 1 0.0000 6 C5 1.6250 -4.6130 -0.6800 C.2 1 0.0000 7 O1 1.2713 -4.7173 -1.8536 O.2 1 0.0000 8 O2 1.0030 -5.1994 0.2041 0.3 1 0.0000 9 C6 -0.3459 -5.2097 -0.2412 C.3 1 0.0000 10 C7 -0.9533 -3.8169 -0.0574 C.3 1 0.0000 11 C8 3.6100 -5.2620 1.5580 C.ar 1 0.0000 12 C9 3.2524 -6.5433 1.0582 C.ar 1 0.0000 13 C10 3.1302 -7.6492 1.9073 C.ar 1 0.0000 14 C11 3.3655 -7.5117 3.2779 C.ar 1 0.0000 15 C12 3.7263 -6.2624 3.7938 C.ar 1 0.0000 16 C13 3.8514 -5.1540 2.9555 C.ar 1 0.0000 17 Cl1 3.2177 -8.8520 4.3300 Cl 1 0.0000 18 N1 2.1110 -2.2640 -1.9540 N.am 1 0.0000 19 C14 2.3310 -1.1540 -2.6030 C.2 1 0.0000 20 C15 2.1528 -1.1060 -4.0940 C.3 1 0.0000 21 C16 2.8793 0.1166 -4.6564 C.3 1 0.0000 22 C17 0.6620 -1.0112 -4.4252 C.3 1 0.0000 23 C18 2.7341 -2.3767 -4.7176 C.3 1 0.0000 24 O3 2.6847 -0.1456 -1.9933 O.2 1 0.0000 25 H1 5.5577 -3.1637 1.2901 H 1 0.0000 26 H2 -0.9144 -5.9339 0.3405 H 1 0.0000 27 H3 -0.3768 -5.4825 -1.2966 H 1 0.0000 28 H4 -1.9885 -3.8244 -0.3988 H 1 0.0000 29 H5 -0.3835 -3.0926 -0.6387 H 1 0.0000 30 H6 -0.9206 -3.5429 0.9963 H 1 0.0000 31 H7 3.0723 -6.6592 0.0000 H 1 0.0000 32 H8 2.8535 -8.6132 1.5059 H 1 0.0000 33 H9 3.9103 -6.1559 4.8525 H 1 0.0000 34 H10 4.1363 -4.2011 3.3773 H 1 0.0000 35 H11 1.2800 -2.8190 -2.1610 H 1 0.0000 36 H12 2.7498 0.1513 -5.7376 H 1 0.0000 37 H13 3.9418 0.0486 -4.4190 H 1 0.0000 38 H14 2.4655 1.0214 -4.2109 H 1 0.0000 39 H15 0.5322 -0.9768 -5.5078 H 1 0.0000 40 H16 0.2479 -0.1057 -3.9814 H 1 0.0000 41 H17 0.1438 -1.8822 -4.0248 H 1 0.0000 42 H18 2.6037 -2.3421 -5.7994 H 1 0.0000 43 H19 2.2159 -3.2478 -4.3172 H 1 0.0000 44 H20 3.7958 -2.4449 -4.4809 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 4 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 20 23 1 25 19 24 2 26 3 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 18 35 1 37 21 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 23 44 1 @MOLECULE Specs-AE-848/13198116_1_4 44 45 0 0 0 SMALL NO_CHARGES VDW energy = -20.653206 @ATOM 1 C1 2.9464 -2.6622 -1.0487 C.ar 1 0.0000 2 S1 4.3920 -1.9095 -0.5341 S.2 1 0.0000 3 C2 4.7115 -3.1020 0.6218 C.ar 1 0.0000 4 C3 3.7276 -4.0799 0.6560 C.ar 1 0.0000 5 C4 2.7118 -3.8440 -0.3585 C.ar 1 0.0000 6 C5 1.6250 -4.6130 -0.6800 C.2 1 0.0000 7 O1 0.5810 -4.0777 -1.0498 O.2 1 0.0000 8 O2 1.6927 -5.8383 -0.5993 0.3 1 0.0000 9 C6 2.7969 -6.1995 -1.4167 C.3 1 0.0000 10 C7 2.6350 -7.6495 -1.8794 C.3 1 0.0000 11 C8 3.6100 -5.2620 1.5580 C.ar 1 0.0000 12 C9 2.4044 -5.5462 2.2544 C.ar 1 0.0000 13 C10 2.2989 -6.6486 3.1102 C.ar 1 0.0000 14 C11 3.3899 -7.5025 3.2931 C.ar 1 0.0000 15 C12 4.5858 -7.2489 2.6131 C.ar 1 0.0000 16 C13 4.7007 -6.1529 1.7572 C.ar 1 0.0000 17 Cl1 3.2792 -8.8524 4.3374 Cl 1 0.0000 18 N1 2.1110 -2.2640 -1.9540 N.am 1 0.0000 19 C14 2.3310 -1.1540 -2.6030 C.2 1 0.0000 20 C15 1.8608 -1.0061 -4.0222 C.3 1 0.0000 21 C16 2.7540 -0.0041 -4.7547 C.3 1 0.0000 22 C17 0.4158 -0.5026 -4.0293 C.3 1 0.0000 23 C18 1.9315 -2.3629 -4.7262 C.3 1 0.0000 24 O3 2.9241 -0.2275 -2.0522 O.2 1 0.0000 25 H1 5.5577 -3.1637 1.2901 H 1 0.0000 26 H2 3.7187 -6.1011 -0.8452 H 1 0.0000 27 H3 2.8335 -5.5431 -2.2867 H 1 0.0000 28 H4 3.4822 -7.9271 -2.5065 H 1 0.0000 29 H5 1.7120 -7.7476 -2.4501 H 1 0.0000 30 H6 2.5959 -8.3054 -1.0107 H 1 0.0000 31 H7 1.5554 -4.8936 2.1161 H 1 0.0000 32 H8 1.3736 -6.8433 3.6325 H 1 0.0000 33 H9 5.4287 -7.9095 2.7523 H 1 0.0000 34 H10 5.6332 -5.9813 1.2394 H 1 0.0000 35 H11 1.2800 -2.8190 -2.1610 H 1 0.0000 36 H12 2.4127 0.1032 -5.7838 H 1 0.0000 37 H13 3.7839 -0.3634 -4.7484 H 1 0.0000 38 H14 2.7040 0.9620 -4.2521 H 1 0.0000 39 H15 0.0739 -0.3955 -5.0597 H 1 0.0000 40 H16 0.3654 0.4642 -3.5282 H 1 0.0000 41 H17 -0.2212 -1.2164 -3.5075 H 1 0.0000 42 H18 1.5892 -2.2555 -5.7557 H 1 0.0000 43 H19 1.2945 -3.0767 -4.2044 H 1 0.0000 44 H20 2.9605 -2.7222 -4.7203 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 4 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 20 23 1 25 19 24 2 26 3 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 18 35 1 37 21 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 23 44 1 @MOLECULE Specs-AE-848/13198116_1_5 44 45 0 0 0 SMALL NO_CHARGES VDW energy = -20.649502 @ATOM 1 C1 2.9464 -2.6622 -1.0487 C.ar 1 0.0000 2 S1 4.3920 -1.9095 -0.5341 S.2 1 0.0000 3 C2 4.7115 -3.1020 0.6218 C.ar 1 0.0000 4 C3 3.7276 -4.0799 0.6560 C.ar 1 0.0000 5 C4 2.7118 -3.8440 -0.3585 C.ar 1 0.0000 6 C5 1.6250 -4.6130 -0.6800 C.2 1 0.0000 7 O1 0.6121 -4.0853 -1.1371 O.2 1 0.0000 8 O2 1.6616 -5.8308 -0.5121 0.3 1 0.0000 9 C6 1.0068 -6.3777 -1.6480 C.3 1 0.0000 10 C7 1.0819 -7.9054 -1.5923 C.3 1 0.0000 11 C8 3.6100 -5.2620 1.5580 C.ar 1 0.0000 12 C9 2.3435 -5.7950 1.9203 C.ar 1 0.0000 13 C10 2.2339 -6.8966 2.7767 C.ar 1 0.0000 14 C11 3.3828 -7.5020 3.2929 C.ar 1 0.0000 15 C12 4.6418 -7.0009 2.9454 C.ar 1 0.0000 16 C13 4.7617 -5.9036 2.0919 C.ar 1 0.0000 17 Cl1 3.2667 -8.8469 4.3430 Cl 1 0.0000 18 N1 2.1110 -2.2640 -1.9540 N.am 1 0.0000 19 C14 2.3310 -1.1540 -2.6030 C.2 1 0.0000 20 C15 1.2080 -0.1839 -2.8372 C.3 1 0.0000 21 C16 0.4225 -0.6021 -4.0809 C.3 1 0.0000 22 C17 1.7827 1.2191 -3.0440 C.3 1 0.0000 23 C18 0.2769 -0.1798 -1.6229 C.3 1 0.0000 24 O3 3.4592 -0.9015 -3.0236 O.2 1 0.0000 25 H1 5.5577 -3.1637 1.2901 H 1 0.0000 26 H2 1.4953 -6.0225 -2.5542 H 1 0.0000 27 H3 -0.0381 -6.0657 -1.6487 H 1 0.0000 28 H4 0.5797 -8.3255 -2.4638 H 1 0.0000 29 H5 0.5940 -8.2601 -0.6849 H 1 0.0000 30 H6 2.1254 -8.2175 -1.5890 H 1 0.0000 31 H7 1.4509 -5.3356 1.5232 H 1 0.0000 32 H8 1.2605 -7.2828 3.0417 H 1 0.0000 33 H9 5.5301 -7.4694 3.3423 H 1 0.0000 34 H10 5.7453 -5.5384 1.8343 H 1 0.0000 35 H11 1.2800 -2.8190 -2.1610 H 1 0.0000 36 H12 -0.3917 0.1017 -4.2508 H 1 0.0000 37 H13 0.0139 -1.6026 -3.9330 H 1 0.0000 38 H14 1.0866 -0.6058 -4.9454 H 1 0.0000 39 H15 0.9675 1.9238 -3.2136 H 1 0.0000 40 H16 2.4456 1.2164 -3.9093 H 1 0.0000 41 H17 2.3424 1.5176 -2.1579 H 1 0.0000 42 H18 -0.5373 0.5250 -1.7927 H 1 0.0000 43 H19 0.8366 0.1187 -0.7368 H 1 0.0000 44 H20 -0.1318 -1.1793 -1.4749 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 4 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 20 23 1 25 19 24 2 26 3 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 18 35 1 37 21 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 23 44 1 @MOLECULE Specs-AE-848/13198116_1_6 44 45 0 0 0 SMALL NO_CHARGES VDW energy = -19.808548 @ATOM 1 C1 2.9464 -2.6622 -1.0487 C.ar 1 0.0000 2 S1 4.3920 -1.9095 -0.5341 S.2 1 0.0000 3 C2 4.7115 -3.1020 0.6218 C.ar 1 0.0000 4 C3 3.7276 -4.0799 0.6560 C.ar 1 0.0000 5 C4 2.7118 -3.8440 -0.3585 C.ar 1 0.0000 6 C5 1.6250 -4.6130 -0.6800 C.2 1 0.0000 7 O1 0.5492 -4.0775 -0.9429 O.2 1 0.0000 8 O2 1.7244 -5.8385 -0.7062 0.3 1 0.0000 9 C6 0.4946 -6.2950 -1.2511 C.3 1 0.0000 10 C7 0.5292 -6.1536 -2.7748 C.3 1 0.0000 11 C8 3.6100 -5.2620 1.5580 C.ar 1 0.0000 12 C9 2.3529 -5.6804 2.0718 C.ar 1 0.0000 13 C10 2.2452 -6.7823 2.9280 C.ar 1 0.0000 14 C11 3.3860 -7.5020 3.2932 C.ar 1 0.0000 15 C12 4.6345 -7.1150 2.7949 C.ar 1 0.0000 16 C13 4.7523 -6.0185 1.9401 C.ar 1 0.0000 17 Cl1 3.2727 -8.8491 4.3409 Cl 1 0.0000 18 N1 2.1110 -2.2640 -1.9540 N.am 1 0.0000 19 C14 2.3310 -1.1540 -2.6030 C.2 1 0.0000 20 C15 1.1949 -0.2157 -2.8960 C.3 1 0.0000 21 C16 1.7243 1.0116 -3.6391 C.3 1 0.0000 22 C17 0.5463 0.2237 -1.5816 C.3 1 0.0000 23 C18 0.1560 -0.9290 -3.7639 C.3 1 0.0000 24 O3 3.4700 -0.8755 -2.9754 O.2 1 0.0000 25 H1 5.5577 -3.1637 1.2901 H 1 0.0000 26 H2 -0.3236 -5.6991 -0.8492 H 1 0.0000 27 H3 0.3485 -7.3430 -0.9873 H 1 0.0000 28 H4 -0.4144 -6.5037 -3.1933 H 1 0.0000 29 H5 1.3487 -6.7491 -3.1762 H 1 0.0000 30 H6 0.6776 -5.1074 -3.0388 H 1 0.0000 31 H7 1.4660 -5.1320 1.7919 H 1 0.0000 32 H8 1.2796 -7.0802 3.3098 H 1 0.0000 33 H9 5.5163 -7.6720 3.0750 H 1 0.0000 34 H10 5.7269 -5.7426 1.5644 H 1 0.0000 35 H11 1.2800 -2.8190 -2.1610 H 1 0.0000 36 H12 0.9003 1.6920 -3.8512 H 1 0.0000 37 H13 2.1873 0.6974 -4.5755 H 1 0.0000 38 H14 2.4651 1.5187 -3.0207 H 1 0.0000 39 H15 -0.2790 0.9047 -1.7940 H 1 0.0000 40 H16 1.2861 0.7323 -0.9634 H 1 0.0000 41 H17 0.1687 -0.6505 -1.0518 H 1 0.0000 42 H18 -0.6688 -0.2483 -3.9755 H 1 0.0000 43 H19 -0.2216 -1.8032 -3.2341 H 1 0.0000 44 H20 0.6181 -1.2430 -4.6998 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 4 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 20 23 1 25 19 24 2 26 3 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 18 35 1 37 21 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 23 44 1 @MOLECULE Specs-AE-848/13198116_1_7 44 45 0 0 0 SMALL NO_CHARGES VDW energy = -19.246798 @ATOM 1 C1 2.9464 -2.6622 -1.0487 C.ar 1 0.0000 2 S1 4.3920 -1.9095 -0.5341 S.2 1 0.0000 3 C2 4.7115 -3.1020 0.6218 C.ar 1 0.0000 4 C3 3.7276 -4.0799 0.6560 C.ar 1 0.0000 5 C4 2.7118 -3.8440 -0.3585 C.ar 1 0.0000 6 C5 1.6250 -4.6130 -0.6800 C.2 1 0.0000 7 O1 1.4106 -4.9142 -1.8533 O.2 1 0.0000 8 O2 0.8638 -5.0026 0.2038 0.3 1 0.0000 9 C6 -0.1163 -5.7781 -0.4714 C.3 1 0.0000 10 C7 -1.0377 -6.4405 0.5558 C.3 1 0.0000 11 C8 3.6100 -5.2620 1.5580 C.ar 1 0.0000 12 C9 3.9714 -5.1864 2.9302 C.ar 1 0.0000 13 C10 3.8724 -6.2995 3.7728 C.ar 1 0.0000 14 C11 3.4060 -7.5187 3.2740 C.ar 1 0.0000 15 C12 3.0365 -7.6173 1.9283 C.ar 1 0.0000 16 C13 3.1309 -6.5132 1.0804 C.ar 1 0.0000 17 Cl1 3.2816 -8.8895 4.2891 Cl 1 0.0000 18 N1 2.1110 -2.2640 -1.9540 N.am 1 0.0000 19 C14 2.3310 -1.1540 -2.6030 C.2 1 0.0000 20 C15 1.4375 -0.7599 -3.7446 C.3 1 0.0000 21 C16 1.2809 -1.9417 -4.7025 C.3 1 0.0000 22 C17 2.0574 0.4235 -4.4907 C.3 1 0.0000 23 C18 0.0645 -0.3578 -3.2016 C.3 1 0.0000 24 O3 3.2711 -0.4293 -2.2797 O.2 1 0.0000 25 H1 5.5577 -3.1637 1.2901 H 1 0.0000 26 H2 0.3757 -6.5459 -1.0668 H 1 0.0000 27 H3 -0.7048 -5.1309 -1.1224 H 1 0.0000 28 H4 -1.7898 -7.0358 0.0380 H 1 0.0000 29 H5 -1.5288 -5.6719 1.1519 H 1 0.0000 30 H6 -0.4500 -7.0853 1.2079 H 1 0.0000 31 H7 4.3295 -4.2473 3.3247 H 1 0.0000 32 H8 4.1564 -6.2200 4.8121 H 1 0.0000 33 H9 2.6740 -8.5585 1.5426 H 1 0.0000 34 H10 2.8346 -6.6132 0.0463 H 1 0.0000 35 H11 1.2800 -2.8190 -2.1610 H 1 0.0000 36 H12 0.6331 -1.6556 -5.5305 H 1 0.0000 37 H13 0.8397 -2.7851 -4.1697 H 1 0.0000 38 H14 2.2594 -2.2284 -5.0883 H 1 0.0000 39 H15 1.4086 0.7102 -5.3194 H 1 0.0000 40 H16 3.0352 0.1370 -4.8780 H 1 0.0000 41 H17 2.1690 1.2659 -3.8085 H 1 0.0000 42 H18 -0.5833 -0.0709 -4.0301 H 1 0.0000 43 H19 0.1761 0.4847 -2.5194 H 1 0.0000 44 H20 -0.3767 -1.2003 -2.6692 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 4 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 20 23 1 25 19 24 2 26 3 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 18 35 1 37 21 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 23 44 1 @MOLECULE Specs-AE-848/13198116_1_8 44 45 0 0 0 SMALL NO_CHARGES VDW energy = -17.941948 @ATOM 1 C1 2.9464 -2.6622 -1.0487 C.ar 1 0.0000 2 S1 4.3920 -1.9095 -0.5341 S.2 1 0.0000 3 C2 4.7115 -3.1020 0.6218 C.ar 1 0.0000 4 C3 3.7276 -4.0799 0.6560 C.ar 1 0.0000 5 C4 2.7118 -3.8440 -0.3585 C.ar 1 0.0000 6 C5 1.6250 -4.6130 -0.6800 C.2 1 0.0000 7 O1 1.1041 -5.3288 0.1742 O.2 1 0.0000 8 O2 1.1697 -4.5879 -1.8221 0.3 1 0.0000 9 C6 0.8085 -5.9328 -2.1029 C.3 1 0.0000 10 C7 0.6055 -6.1012 -3.6106 C.3 1 0.0000 11 C8 3.6100 -5.2620 1.5580 C.ar 1 0.0000 12 C9 3.6217 -5.1198 2.9718 C.ar 1 0.0000 13 C10 3.5238 -6.2309 3.8174 C.ar 1 0.0000 14 C11 3.4064 -7.5150 3.2789 C.ar 1 0.0000 15 C12 3.3848 -7.6812 1.8900 C.ar 1 0.0000 16 C13 3.4811 -6.5798 1.0387 C.ar 1 0.0000 17 Cl1 3.2888 -8.8838 4.2976 Cl 1 0.0000 18 N1 2.1110 -2.2640 -1.9540 N.am 1 0.0000 19 C14 2.3310 -1.1540 -2.6030 C.2 1 0.0000 20 C15 1.2715 -0.5867 -3.5045 C.3 1 0.0000 21 C16 1.6968 0.8027 -3.9816 C.3 1 0.0000 22 C17 -0.0473 -0.4811 -2.7357 C.3 1 0.0000 23 C18 1.0851 -1.5064 -4.7131 C.3 1 0.0000 24 O3 3.4072 -0.5714 -2.4766 O.2 1 0.0000 25 H1 5.5577 -3.1637 1.2901 H 1 0.0000 26 H2 -0.1165 -6.1762 -1.5821 H 1 0.0000 27 H3 1.6039 -6.5990 -1.7673 H 1 0.0000 28 H4 0.3281 -7.1330 -3.8264 H 1 0.0000 29 H5 1.5309 -5.8565 -4.1311 H 1 0.0000 30 H6 -0.1873 -5.4343 -3.9468 H 1 0.0000 31 H7 3.7086 -4.1309 3.3963 H 1 0.0000 32 H8 3.5387 -6.0995 4.8895 H 1 0.0000 33 H9 3.2921 -8.6730 1.4732 H 1 0.0000 34 H10 3.4569 -6.7337 -0.0304 H 1 0.0000 35 H11 1.2800 -2.8190 -2.1610 H 1 0.0000 36 H12 0.9282 1.2140 -4.6351 H 1 0.0000 37 H13 2.6374 0.7266 -4.5288 H 1 0.0000 38 H14 1.8304 1.4571 -3.1200 H 1 0.0000 39 H15 -0.8169 -0.0696 -3.3902 H 1 0.0000 40 H16 0.0853 0.1745 -1.8750 H 1 0.0000 41 H17 -0.3508 -1.4709 -2.3957 H 1 0.0000 42 H18 0.3156 -1.0951 -5.3666 H 1 0.0000 43 H19 0.7816 -2.4963 -4.3731 H 1 0.0000 44 H20 2.0247 -1.5825 -5.2602 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 4 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 20 23 1 25 19 24 2 26 3 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 18 35 1 37 21 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 23 44 1 @MOLECULE Specs-AE-848/13198116_1_9 44 45 0 0 0 SMALL NO_CHARGES VDW energy = -17.789381 @ATOM 1 C1 2.9464 -2.6622 -1.0487 C.ar 1 0.0000 2 S1 4.3920 -1.9095 -0.5341 S.2 1 0.0000 3 C2 4.7115 -3.1020 0.6218 C.ar 1 0.0000 4 C3 3.7276 -4.0799 0.6560 C.ar 1 0.0000 5 C4 2.7118 -3.8440 -0.3585 C.ar 1 0.0000 6 C5 1.6250 -4.6130 -0.6800 C.2 1 0.0000 7 O1 1.4897 -5.0372 -1.8268 O.2 1 0.0000 8 O2 0.7846 -4.8797 0.1774 0.3 1 0.0000 9 C6 -0.1565 -5.7171 -0.4791 C.3 1 0.0000 10 C7 0.4206 -7.1290 -0.6069 C.3 1 0.0000 11 C8 3.6100 -5.2620 1.5580 C.ar 1 0.0000 12 C9 3.6638 -5.1244 2.9713 C.ar 1 0.0000 13 C10 3.5658 -6.2357 3.8165 C.ar 1 0.0000 14 C11 3.4065 -7.5155 3.2783 C.ar 1 0.0000 15 C12 3.3430 -7.6769 1.8902 C.ar 1 0.0000 16 C13 3.4390 -6.5753 1.0392 C.ar 1 0.0000 17 Cl1 3.2881 -8.8845 4.2965 Cl 1 0.0000 18 N1 2.1110 -2.2640 -1.9540 N.am 1 0.0000 19 C14 2.3310 -1.1540 -2.6030 C.2 1 0.0000 20 C15 1.5713 -0.8566 -3.8645 C.3 1 0.0000 21 C16 2.2568 0.2848 -4.6168 C.3 1 0.0000 22 C17 0.1395 -0.4482 -3.5117 C.3 1 0.0000 23 C18 1.5424 -2.1055 -4.7482 C.3 1 0.0000 24 O3 3.1614 -0.3501 -2.1814 O.2 1 0.0000 25 H1 5.5577 -3.1637 1.2901 H 1 0.0000 26 H2 -0.3665 -5.3191 -1.4708 H 1 0.0000 27 H3 -1.0775 -5.7531 0.1037 H 1 0.0000 28 H4 -0.3012 -7.7719 -1.1107 H 1 0.0000 29 H5 0.6315 -7.5263 0.3856 H 1 0.0000 30 H6 1.3418 -7.0933 -1.1868 H 1 0.0000 31 H7 3.7832 -4.1389 3.3957 H 1 0.0000 32 H8 3.6131 -6.1079 4.8881 H 1 0.0000 33 H9 3.2178 -8.6653 1.4736 H 1 0.0000 34 H10 3.3820 -6.7253 -0.0292 H 1 0.0000 35 H11 1.2800 -2.8190 -2.1610 H 1 0.0000 36 H12 1.7056 0.5005 -5.5316 H 1 0.0000 37 H13 3.2777 -0.0069 -4.8672 H 1 0.0000 38 H14 2.2780 1.1739 -3.9864 H 1 0.0000 39 H15 -0.4126 -0.2326 -4.4275 H 1 0.0000 40 H16 0.1600 0.4418 -2.8826 H 1 0.0000 41 H17 -0.3495 -1.2613 -2.9757 H 1 0.0000 42 H18 0.9902 -1.8898 -5.6630 H 1 0.0000 43 H19 1.0534 -2.9186 -4.2122 H 1 0.0000 44 H20 2.5623 -2.3971 -4.9987 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 4 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 20 23 1 25 19 24 2 26 3 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 18 35 1 37 21 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 23 44 1 @MOLECULE Specs-AE-848/13198116_1_10 44 45 0 0 0 SMALL NO_CHARGES VDW energy = -15.834964 @ATOM 1 C1 2.9464 -2.6622 -1.0487 C.ar 1 0.0000 2 S1 4.3920 -1.9095 -0.5341 S.2 1 0.0000 3 C2 4.7115 -3.1020 0.6218 C.ar 1 0.0000 4 C3 3.7276 -4.0799 0.6560 C.ar 1 0.0000 5 C4 2.7118 -3.8440 -0.3585 C.ar 1 0.0000 6 C5 1.6250 -4.6130 -0.6800 C.2 1 0.0000 7 O1 0.5492 -4.0775 -0.9429 O.2 1 0.0000 8 O2 1.7244 -5.8385 -0.7062 0.3 1 0.0000 9 C6 0.8204 -6.2586 -1.7182 C.3 1 0.0000 10 C7 1.3105 -5.7572 -3.0787 C.3 1 0.0000 11 C8 3.6100 -5.2620 1.5580 C.ar 1 0.0000 12 C9 2.3529 -5.6804 2.0718 C.ar 1 0.0000 13 C10 2.2452 -6.7823 2.9280 C.ar 1 0.0000 14 C11 3.3860 -7.5020 3.2932 C.ar 1 0.0000 15 C12 4.6345 -7.1150 2.7949 C.ar 1 0.0000 16 C13 4.7523 -6.0185 1.9401 C.ar 1 0.0000 17 Cl1 3.2727 -8.8491 4.3409 Cl 1 0.0000 18 N1 2.1110 -2.2640 -1.9540 N.am 1 0.0000 19 C14 2.3310 -1.1540 -2.6030 C.2 1 0.0000 20 C15 1.2213 -0.5034 -3.3790 C.3 1 0.0000 21 C16 0.7932 -1.4207 -4.5253 C.3 1 0.0000 22 C17 1.7122 0.8296 -3.9479 C.3 1 0.0000 23 C18 0.0295 -0.2544 -2.4522 C.3 1 0.0000 24 O3 3.4483 -0.6396 -2.5794 O.2 1 0.0000 25 H1 5.5577 -3.1637 1.2901 H 1 0.0000 26 H2 -0.1680 -5.8492 -1.5144 H 1 0.0000 27 H3 0.7704 -7.3479 -1.7295 H 1 0.0000 28 H4 0.6170 -6.0793 -3.8555 H 1 0.0000 29 H5 2.2998 -6.1663 -3.2816 H 1 0.0000 30 H6 1.3630 -4.6694 -3.0671 H 1 0.0000 31 H7 1.4660 -5.1320 1.7919 H 1 0.0000 32 H8 1.2796 -7.0802 3.3098 H 1 0.0000 33 H9 5.5163 -7.6720 3.0750 H 1 0.0000 34 H10 5.7269 -5.7426 1.5644 H 1 0.0000 35 H11 1.2800 -2.8190 -2.1610 H 1 0.0000 36 H12 -0.0114 -0.9485 -5.0881 H 1 0.0000 37 H13 0.4442 -2.3709 -4.1189 H 1 0.0000 38 H14 1.6429 -1.5985 -5.1846 H 1 0.0000 39 H15 0.9064 1.3026 -4.5111 H 1 0.0000 40 H16 2.5609 0.6524 -4.6086 H 1 0.0000 41 H17 2.0172 1.4838 -3.1315 H 1 0.0000 42 H18 -0.7752 0.2187 -3.0153 H 1 0.0000 43 H19 0.3345 0.3998 -1.6357 H 1 0.0000 44 H20 -0.3196 -1.2037 -2.0461 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 4 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 14 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 20 23 1 25 19 24 2 26 3 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 18 35 1 37 21 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 23 44 1 @MOLECULE Ambinter-A2337/0098647_1_1 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -20.305575 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 7.1480 3.7835 0.0990 C.ar 1 0.0000 4 C3 7.7774 2.9798 1.0883 C.ar 1 0.0000 5 C4 9.0948 3.2212 1.4929 C.ar 1 0.0000 6 C5 9.8264 4.2645 0.9209 C.ar 1 0.0000 7 C6 9.2306 5.0668 -0.0601 C.ar 1 0.0000 8 C7 7.9181 4.8331 -0.4713 C.ar 1 0.0000 9 O1 10.9751 4.4848 1.2657 0.3 1 0.0000 10 C8 11.4082 3.2854 1.8892 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 5.2026 5.3344 1.7988 C.3 1 0.0000 14 C10 5.0640 5.8251 3.2422 C.3 1 0.0000 15 O2 5.6749 7.1205 3.3877 0.3 1 0.0000 16 C11 4.7478 7.9903 4.0545 C.3 1 0.0000 17 C12 3.6459 7.1157 4.6082 C.3 1 0.0000 18 C13 3.5965 5.9944 3.5982 C.3 1 0.0000 19 H1 5.5239 3.5595 -1.3025 H 1 0.0000 20 H2 7.2218 2.1675 1.5338 H 1 0.0000 21 H3 9.5506 2.5996 2.2495 H 1 0.0000 22 H4 9.7947 5.8742 -0.5027 H 1 0.0000 23 H5 7.4837 5.4611 -1.2350 H 1 0.0000 24 H6 12.4377 3.4027 2.2287 H 1 0.0000 25 H7 11.3532 2.4635 1.1750 H 1 0.0000 26 H8 10.7670 3.0681 2.7434 H 1 0.0000 27 H9 4.7107 3.3913 2.5962 H 1 0.0000 28 H10 6.2232 5.5019 1.4559 H 1 0.0000 29 H11 4.5100 5.8835 1.1612 H 1 0.0000 30 H12 5.5334 5.1084 3.9155 H 1 0.0000 31 H13 4.3342 8.7091 3.3462 H 1 0.0000 32 H14 5.2482 8.5219 4.8634 H 1 0.0000 33 H15 2.6981 7.6527 4.6506 H 1 0.0000 34 H16 3.8987 6.7436 5.6007 H 1 0.0000 35 H17 3.0059 6.2753 2.7259 H 1 0.0000 36 H18 3.1876 5.0857 4.0367 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_1_2 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -19.537557 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 7.1180 3.9122 0.1027 C.ar 1 0.0000 4 C3 7.7908 5.0240 -0.4737 C.ar 1 0.0000 5 C4 9.0887 5.3719 -0.0837 C.ar 1 0.0000 6 C5 9.7523 4.6285 0.8950 C.ar 1 0.0000 7 C6 9.1084 3.5323 1.4821 C.ar 1 0.0000 8 C7 7.8138 3.1783 1.1012 C.ar 1 0.0000 9 O1 10.8836 4.9218 1.2427 0.3 1 0.0000 10 C8 11.3487 5.8280 0.2540 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 5.1596 5.3432 1.7957 C.3 1 0.0000 14 C10 4.8841 5.8562 3.2114 C.3 1 0.0000 15 O2 5.6774 5.1282 4.1671 0.3 1 0.0000 16 C11 6.3368 6.0708 5.0258 C.3 1 0.0000 17 C12 5.6884 7.4147 4.7821 C.3 1 0.0000 18 C13 5.2939 7.3148 3.3280 C.3 1 0.0000 19 H1 5.5449 3.4694 -1.3051 H 1 0.0000 20 H2 7.2846 5.6081 -1.2282 H 1 0.0000 21 H3 9.5813 6.2185 -0.5389 H 1 0.0000 22 H4 9.6204 2.9562 2.2383 H 1 0.0000 23 H5 7.3360 2.3332 1.5743 H 1 0.0000 24 H6 12.3649 6.1407 0.4958 H 1 0.0000 25 H7 10.6973 6.7017 0.2257 H 1 0.0000 26 H8 11.3420 5.3381 -0.7196 H 1 0.0000 27 H9 4.7408 3.3852 2.5984 H 1 0.0000 28 H10 6.2013 5.5322 1.5384 H 1 0.0000 29 H11 4.5107 5.8613 1.0898 H 1 0.0000 30 H12 3.8241 5.7448 3.4377 H 1 0.0000 31 H13 7.3988 6.1186 4.7827 H 1 0.0000 32 H14 6.2140 5.7777 6.0681 H 1 0.0000 33 H15 6.3936 8.2298 4.9461 H 1 0.0000 34 H16 4.8162 7.5534 5.4202 H 1 0.0000 35 H17 6.1358 7.5443 2.6744 H 1 0.0000 36 H18 4.4632 7.9796 3.0977 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_1_3 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -18.092304 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 5.3899 3.7607 -1.7027 C.ar 1 0.0000 4 C3 4.5778 4.8640 -2.0823 C.ar 1 0.0000 5 C4 4.2014 5.0671 -3.4145 C.ar 1 0.0000 6 C5 4.6271 4.1828 -4.4084 C.ar 1 0.0000 7 C6 5.4329 3.0916 -4.0606 C.ar 1 0.0000 8 C7 5.8148 2.8814 -2.7353 C.ar 1 0.0000 9 O1 4.3052 4.3492 -5.5726 0.3 1 0.0000 10 C8 3.5459 5.5486 -5.5763 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 5.7629 5.0677 1.9199 C.3 1 0.0000 14 C10 5.7176 5.5143 3.3834 C.3 1 0.0000 15 O2 6.6785 6.5613 3.6137 0.3 1 0.0000 16 C11 6.0245 7.6381 4.3018 C.3 1 0.0000 17 C12 4.6915 7.1084 4.7795 C.3 1 0.0000 18 C13 4.3530 6.0975 3.7101 C.3 1 0.0000 19 H1 6.7540 3.5737 -0.0423 H 1 0.0000 20 H2 4.2470 5.5563 -1.3219 H 1 0.0000 21 H3 3.5803 5.9104 -3.6783 H 1 0.0000 22 H4 5.7622 2.4068 -4.8277 H 1 0.0000 23 H5 6.4428 2.0368 -2.4938 H 1 0.0000 24 H6 3.2179 5.7688 -6.5926 H 1 0.0000 25 H7 4.1609 6.3699 -5.2077 H 1 0.0000 26 H8 2.6751 5.4290 -4.9318 H 1 0.0000 27 H9 4.3188 3.5783 2.5112 H 1 0.0000 28 H10 6.7855 4.8017 1.6541 H 1 0.0000 29 H11 5.4214 5.8823 1.2816 H 1 0.0000 30 H12 5.9259 4.6619 4.0293 H 1 0.0000 31 H13 5.8715 8.4775 3.6226 H 1 0.0000 32 H14 6.6268 7.9608 5.1507 H 1 0.0000 33 H15 3.9444 7.9010 4.8261 H 1 0.0000 34 H16 4.7824 6.6352 5.7569 H 1 0.0000 35 H17 3.9080 6.5792 2.8391 H 1 0.0000 36 H18 3.6758 5.3339 4.0887 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_1_4 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -17.374669 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 5.3857 3.8254 -1.6898 C.ar 1 0.0000 4 C3 5.9833 3.1401 -2.7826 C.ar 1 0.0000 5 C4 5.6226 3.4227 -4.1045 C.ar 1 0.0000 6 C5 4.6528 4.3901 -4.3776 C.ar 1 0.0000 7 C6 4.0451 5.0748 -3.3180 C.ar 1 0.0000 8 C7 4.3968 4.7990 -1.9963 C.ar 1 0.0000 9 O1 4.3305 4.6454 -5.5255 0.3 1 0.0000 10 C8 5.0363 3.7068 -6.3229 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 5.3087 5.3068 1.8096 C.3 1 0.0000 14 C10 6.7323 5.3889 2.3664 C.3 1 0.0000 15 O2 7.5693 6.1545 1.4799 0.3 1 0.0000 16 C11 8.2764 7.1357 2.2533 C.3 1 0.0000 17 C12 8.0968 6.7614 3.7070 C.3 1 0.0000 18 C13 6.7311 6.1174 3.6999 C.3 1 0.0000 19 H1 6.7569 3.5285 -0.0514 H 1 0.0000 20 H2 6.7311 2.3869 -2.5819 H 1 0.0000 21 H3 6.0934 2.8918 -4.9187 H 1 0.0000 22 H4 3.2958 5.8235 -3.5275 H 1 0.0000 23 H5 3.9083 5.3354 -1.1964 H 1 0.0000 24 H6 4.7989 3.8708 -7.3744 H 1 0.0000 25 H7 4.7447 2.6955 -6.0386 H 1 0.0000 26 H8 6.1080 3.8327 -6.1690 H 1 0.0000 27 H9 4.6365 3.4107 2.5886 H 1 0.0000 28 H10 5.2838 5.7461 0.8129 H 1 0.0000 29 H11 4.6311 5.8535 2.4651 H 1 0.0000 30 H12 7.1325 4.3829 2.4886 H 1 0.0000 31 H13 7.8614 8.1271 2.0686 H 1 0.0000 32 H14 9.3340 7.1283 1.9911 H 1 0.0000 33 H15 8.1157 7.6431 4.3479 H 1 0.0000 34 H16 8.8640 6.0587 4.0311 H 1 0.0000 35 H17 5.9412 6.8678 3.7419 H 1 0.0000 36 H18 6.6174 5.4233 4.5307 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_1_5 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -16.164175 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 7.1628 3.6970 0.0911 C.ar 1 0.0000 4 C3 8.1206 4.2997 -0.7694 C.ar 1 0.0000 5 C4 9.4592 4.4373 -0.3863 C.ar 1 0.0000 6 C5 9.8826 3.9857 0.8658 C.ar 1 0.0000 7 C6 8.9569 3.3938 1.7339 C.ar 1 0.0000 8 C7 7.6196 3.2535 1.3617 C.ar 1 0.0000 9 O1 11.0466 4.0998 1.2105 0.3 1 0.0000 10 C8 11.1104 3.4978 2.4945 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 4.7869 5.3633 1.7982 C.3 1 0.0000 14 C10 5.4138 5.8679 3.1004 C.3 1 0.0000 15 O2 5.5768 7.2974 3.0524 0.3 1 0.0000 16 C11 5.0392 7.8592 4.2590 C.3 1 0.0000 17 C12 4.8124 6.7101 5.2151 C.3 1 0.0000 18 C13 4.4921 5.5749 4.2724 C.3 1 0.0000 19 H1 5.5136 3.6200 -1.2969 H 1 0.0000 20 H2 7.8024 4.6564 -1.7381 H 1 0.0000 21 H3 10.1697 4.8950 -1.0588 H 1 0.0000 22 H4 9.2828 3.0435 2.7018 H 1 0.0000 23 H5 6.9235 2.8004 2.0520 H 1 0.0000 24 H6 12.1302 3.5596 2.8754 H 1 0.0000 25 H7 10.8134 2.4514 2.4210 H 1 0.0000 26 H8 10.4370 4.0197 3.1742 H 1 0.0000 27 H9 5.0016 3.3708 2.5967 H 1 0.0000 28 H10 5.3103 5.8034 0.9500 H 1 0.0000 29 H11 3.7362 5.6511 1.7665 H 1 0.0000 30 H12 6.3778 5.3828 3.2506 H 1 0.0000 31 H13 4.0947 8.3623 4.0487 H 1 0.0000 32 H14 5.7442 8.5711 4.6875 H 1 0.0000 33 H15 3.9790 6.9136 5.8877 H 1 0.0000 34 H16 5.7085 6.4995 5.7983 H 1 0.0000 35 H17 3.4450 5.5974 3.9696 H 1 0.0000 36 H18 4.7192 4.6107 4.7240 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_1_6 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -16.078256 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 5.3865 3.9954 -1.6436 C.ar 1 0.0000 4 C3 6.2411 3.8115 -2.7646 C.ar 1 0.0000 5 C4 5.8773 4.2595 -4.0391 C.ar 1 0.0000 6 C5 4.6506 4.8974 -4.2370 C.ar 1 0.0000 7 C6 3.7884 5.0851 -3.1496 C.ar 1 0.0000 8 C7 4.1415 4.6406 -1.8751 C.ar 1 0.0000 9 O1 4.3228 5.2926 -5.3429 0.3 1 0.0000 10 C8 5.3378 4.8227 -6.2170 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 4.8527 5.3668 1.7940 C.3 1 0.0000 14 C10 4.6372 5.8156 3.2416 C.3 1 0.0000 15 O2 5.8684 5.7173 3.9811 0.3 1 0.0000 16 C11 6.0825 6.9538 4.6781 C.3 1 0.0000 17 C12 4.7861 7.7283 4.6062 C.3 1 0.0000 18 C13 4.2230 7.2771 3.2799 C.3 1 0.0000 19 H1 6.7563 3.4096 -0.0838 H 1 0.0000 20 H2 7.1902 3.3153 -2.6231 H 1 0.0000 21 H3 6.5451 4.1121 -4.8751 H 1 0.0000 22 H4 2.8401 5.5788 -3.3008 H 1 0.0000 23 H5 3.4560 4.7906 -1.0542 H 1 0.0000 24 H6 5.1149 5.1380 -7.2367 H 1 0.0000 25 H7 5.3793 3.7341 -6.1747 H 1 0.0000 26 H8 6.2994 5.2351 -5.9117 H 1 0.0000 27 H9 4.9555 3.3684 2.5997 H 1 0.0000 28 H10 5.7939 5.7734 1.4253 H 1 0.0000 29 H11 4.0323 5.7307 1.1758 H 1 0.0000 30 H12 3.8691 5.1956 3.7029 H 1 0.0000 31 H13 6.8827 7.5192 4.1991 H 1 0.0000 32 H14 6.3460 6.7576 5.7171 H 1 0.0000 33 H15 4.9664 8.8035 4.6149 H 1 0.0000 34 H16 4.1222 7.4635 5.4287 H 1 0.0000 35 H17 4.6631 7.8364 2.4539 H 1 0.0000 36 H18 3.1398 7.3830 3.2541 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_1_7 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -15.879939 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 7.0220 4.1801 0.0762 C.ar 1 0.0000 4 C3 7.9600 3.5212 0.9169 C.ar 1 0.0000 5 C4 9.1545 4.1402 1.3008 C.ar 1 0.0000 6 C5 9.4538 5.4295 0.8546 C.ar 1 0.0000 7 C6 8.5486 6.0973 0.0206 C.ar 1 0.0000 8 C7 7.3556 5.4879 -0.3690 C.ar 1 0.0000 9 O1 10.4915 5.9793 1.1828 0.3 1 0.0000 10 C8 11.4489 4.9350 1.2711 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 3.6748 4.0764 2.5179 C.3 1 0.0000 14 C10 2.7269 5.0298 1.7859 C.3 1 0.0000 15 O2 1.6218 5.3834 2.6381 0.3 1 0.0000 16 C11 1.4700 6.8108 2.6205 C.3 1 0.0000 17 C12 2.3185 7.3284 1.4813 C.3 1 0.0000 18 C13 3.4463 6.3248 1.4477 C.3 1 0.0000 19 H1 5.6119 3.2819 -1.2867 H 1 0.0000 20 H2 7.7400 2.5221 1.2638 H 1 0.0000 21 H3 9.8501 3.6212 1.9438 H 1 0.0000 22 H4 8.7782 7.0943 -0.3246 H 1 0.0000 23 H5 6.6774 6.0209 -1.0189 H 1 0.0000 24 H6 12.4142 5.3496 1.5628 H 1 0.0000 25 H7 11.5427 4.4443 0.3021 H 1 0.0000 26 H8 11.1259 4.2083 2.0167 H 1 0.0000 27 H9 5.7809 4.2706 2.0935 H 1 0.0000 28 H10 3.1891 3.1093 2.6444 H 1 0.0000 29 H11 3.9216 4.4902 3.4954 H 1 0.0000 30 H12 2.3644 4.5530 0.8757 H 1 0.0000 31 H13 1.8131 7.2348 3.5648 H 1 0.0000 32 H14 0.4248 7.0745 2.4606 H 1 0.0000 33 H15 2.6882 8.3329 1.6880 H 1 0.0000 34 H16 1.7623 7.3303 0.5443 H 1 0.0000 35 H17 4.2076 6.5623 2.1911 H 1 0.0000 36 H18 3.9039 6.2781 0.4610 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_1_8 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -15.450781 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 7.0477 4.1201 0.0864 C.ar 1 0.0000 4 C3 7.8052 3.5745 1.1585 C.ar 1 0.0000 5 C4 9.0242 4.1387 1.5500 C.ar 1 0.0000 6 C5 9.5282 5.2575 0.8827 C.ar 1 0.0000 7 C6 8.8035 5.8098 -0.1806 C.ar 1 0.0000 8 C7 7.5878 5.2536 -0.5795 C.ar 1 0.0000 9 O1 10.5892 5.7581 1.2151 0.3 1 0.0000 10 C8 11.0572 4.9513 2.2851 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 4.4238 3.2312 2.9381 C.3 1 0.0000 14 C10 4.4874 4.1930 4.1274 C.3 1 0.0000 15 O2 3.8279 3.6157 5.2694 0.3 1 0.0000 16 C11 4.6974 3.7311 6.4057 C.3 1 0.0000 17 C12 5.8049 4.6836 6.0159 C.3 1 0.0000 18 C13 5.9328 4.4277 4.5332 C.3 1 0.0000 19 H1 5.5939 3.3239 -1.2939 H 1 0.0000 20 H2 7.4264 2.7066 1.6782 H 1 0.0000 21 H3 9.5802 3.7091 2.3703 H 1 0.0000 22 H4 9.1914 6.6751 -0.6970 H 1 0.0000 23 H5 7.0515 5.6934 -1.4073 H 1 0.0000 24 H6 12.0123 5.3377 2.6418 H 1 0.0000 25 H7 11.1874 3.9261 1.9380 H 1 0.0000 26 H8 10.3317 4.9702 3.0984 H 1 0.0000 27 H9 5.2575 4.8625 1.7992 H 1 0.0000 28 H10 3.3949 2.9041 2.7917 H 1 0.0000 29 H11 5.0556 2.3659 3.1375 H 1 0.0000 30 H12 4.0157 5.1369 3.8561 H 1 0.0000 31 H13 5.1149 2.7555 6.6575 H 1 0.0000 32 H14 4.1472 4.1240 7.2602 H 1 0.0000 33 H15 6.7316 4.4486 6.5398 H 1 0.0000 34 H16 5.5249 5.7174 6.2164 H 1 0.0000 35 H17 6.5483 3.5496 4.3364 H 1 0.0000 36 H18 6.3541 5.2896 4.0187 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_1_9 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -15.137847 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 7.1560 3.7403 0.0956 C.ar 1 0.0000 4 C3 7.6738 3.1394 1.2753 C.ar 1 0.0000 5 C4 8.9995 3.3416 1.6741 C.ar 1 0.0000 6 C5 9.8503 4.1418 0.9081 C.ar 1 0.0000 7 C6 9.3656 4.7400 -0.2616 C.ar 1 0.0000 8 C7 8.0456 4.5432 -0.6685 C.ar 1 0.0000 9 O1 11.0074 4.3257 1.2457 0.3 1 0.0000 10 C8 11.5847 5.0745 0.1869 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 4.9848 5.3648 1.7904 C.3 1 0.0000 14 C10 3.6533 5.9746 1.3446 C.3 1 0.0000 15 O2 3.5720 7.3500 1.7617 0.3 1 0.0000 16 C11 3.1738 8.1460 0.6355 C.3 1 0.0000 17 C12 2.7001 7.1878 -0.4337 C.3 1 0.0000 18 C13 3.5598 5.9743 -0.1720 C.3 1 0.0000 19 H1 5.5183 3.5897 -1.3001 H 1 0.0000 20 H2 7.0252 2.5151 1.8724 H 1 0.0000 21 H3 9.3694 2.8778 2.5766 H 1 0.0000 22 H4 10.0218 5.3595 -0.8545 H 1 0.0000 23 H5 7.6978 5.0094 -1.5784 H 1 0.0000 24 H6 12.6305 5.2819 0.4155 H 1 0.0000 25 H7 11.0456 6.0148 0.0699 H 1 0.0000 26 H8 11.5223 4.5023 -0.7387 H 1 0.0000 27 H9 4.8631 3.3699 2.6021 H 1 0.0000 28 H10 5.2041 5.6801 2.8100 H 1 0.0000 29 H11 5.7793 5.7040 1.1260 H 1 0.0000 30 H12 2.8309 5.4013 1.7715 H 1 0.0000 31 H13 4.0217 8.7257 0.2689 H 1 0.0000 32 H14 2.3666 8.8205 0.9201 H 1 0.0000 33 H15 2.8759 7.5900 -1.4316 H 1 0.0000 34 H16 1.6420 6.9562 -0.3152 H 1 0.0000 35 H17 4.5431 6.0814 -0.6307 H 1 0.0000 36 H18 3.0842 5.0667 -0.5397 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_1_10 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -13.754589 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 5.3854 3.9744 -1.6503 C.ar 1 0.0000 4 C3 5.9952 3.4255 -2.8112 C.ar 1 0.0000 5 C4 5.6341 3.8513 -4.0941 C.ar 1 0.0000 6 C5 4.6518 4.8303 -4.2599 C.ar 1 0.0000 7 C6 4.0319 5.3822 -3.1320 C.ar 1 0.0000 8 C7 4.3840 4.9632 -1.8487 C.ar 1 0.0000 9 O1 4.3290 5.2096 -5.3728 0.3 1 0.0000 10 C8 3.3431 6.2062 -5.1499 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 5.8263 5.0126 1.9468 C.3 1 0.0000 14 C10 5.3189 5.9005 3.0860 C.3 1 0.0000 15 O2 6.3836 6.7358 3.5771 0.3 1 0.0000 16 C11 5.9089 8.0889 3.6434 C.3 1 0.0000 17 C12 4.4074 8.0360 3.4750 C.3 1 0.0000 18 C13 4.2335 6.8343 2.5774 C.3 1 0.0000 19 H1 6.7570 3.4242 -0.0791 H 1 0.0000 20 H2 6.7529 2.6645 -2.6940 H 1 0.0000 21 H3 6.1144 3.4224 -4.9612 H 1 0.0000 22 H4 3.2729 6.1397 -3.2585 H 1 0.0000 23 H5 3.8860 5.3988 -0.9951 H 1 0.0000 24 H6 3.0000 6.5996 -6.1072 H 1 0.0000 25 H7 3.7708 7.0153 -4.5575 H 1 0.0000 26 H8 2.5002 5.7698 -4.6140 H 1 0.0000 27 H9 4.2745 3.6169 2.4924 H 1 0.0000 28 H10 6.8075 4.6164 2.2060 H 1 0.0000 29 H11 5.9019 5.6026 1.0336 H 1 0.0000 30 H12 4.9297 5.2741 3.8881 H 1 0.0000 31 H13 6.3542 8.6808 2.8430 H 1 0.0000 32 H14 6.1638 8.5286 4.6073 H 1 0.0000 33 H15 4.0303 8.9424 3.0010 H 1 0.0000 34 H16 3.9080 7.8905 4.4324 H 1 0.0000 35 H17 4.3935 7.0971 1.5315 H 1 0.0000 36 H18 3.2448 6.3939 2.6944 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_2_1 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -15.059499 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.2096 -11.0113 -4.7157 C.ar 1 0.0000 4 C3 2.6744 -11.7280 -5.8202 C.ar 1 0.0000 5 C4 2.1263 -12.9824 -6.1108 C.ar 1 0.0000 6 C5 1.1215 -13.5168 -5.2987 C.ar 1 0.0000 7 C6 0.6711 -12.7891 -4.1920 C.ar 1 0.0000 8 C7 1.2139 -11.5383 -3.8923 C.ar 1 0.0000 9 O1 0.6346 -14.6078 -5.5439 0.3 1 0.0000 10 C8 1.2919 -15.0464 -6.7244 C.3 1 0.0000 11 S1 4.5814 -8.8601 -5.2347 S.2 1 0.0000 12 N2 2.6930 -8.8230 -6.4690 N.am 1 0.0000 13 C9 1.3744 -8.2092 -6.3715 C.3 1 0.0000 14 C10 0.3359 -9.1261 -7.0232 C.3 1 0.0000 15 O2 0.8651 -9.6566 -8.2988 0.3 1 0.0000 16 C11 0.1297 -9.0029 -9.3434 C.3 1 0.0000 17 C12 -0.6082 -7.8471 -8.7055 C.3 1 0.0000 18 C13 -0.8720 -8.3727 -7.3159 C.3 1 0.0000 19 H1 2.6173 -9.4506 -3.5175 H 1 0.0000 20 H2 3.4523 -11.3254 -6.4516 H 1 0.0000 21 H3 2.4769 -13.5417 -6.9653 H 1 0.0000 22 H4 -0.1037 -13.2008 -3.5619 H 1 0.0000 23 H5 0.8734 -10.9745 -3.0361 H 1 0.0000 24 H6 0.9075 -16.0249 -7.0120 H 1 0.0000 25 H7 2.3636 -15.1167 -6.5381 H 1 0.0000 26 H8 1.1084 -14.3337 -7.5280 H 1 0.0000 27 H9 3.1186 -8.9760 -7.3829 H 1 0.0000 28 H10 1.3814 -7.2468 -6.8841 H 1 0.0000 29 H11 1.1194 -8.0606 -5.3226 H 1 0.0000 30 H12 0.1043 -9.9493 -6.3479 H 1 0.0000 31 H13 -0.5799 -9.6985 -9.7928 H 1 0.0000 32 H14 0.8124 -8.6356 -10.1096 H 1 0.0000 33 H15 -1.5387 -7.6329 -9.2306 H 1 0.0000 34 H16 0.0093 -6.9503 -8.6791 H 1 0.0000 35 H17 -1.7507 -9.0184 -7.2996 H 1 0.0000 36 H18 -1.0077 -7.5568 -6.6058 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_2_2 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -14.864297 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.8756 -10.7833 -4.7742 C.ar 1 0.0000 4 C3 2.1775 -11.6418 -5.8333 C.ar 1 0.0000 5 C4 1.2712 -12.6475 -6.1878 C.ar 1 0.0000 6 C5 0.0720 -12.7944 -5.4844 C.ar 1 0.0000 7 C6 -0.2129 -11.9303 -4.4216 C.ar 1 0.0000 8 C7 0.6862 -10.9260 -4.0585 C.ar 1 0.0000 9 O1 -0.7264 -13.6654 -5.7863 0.3 1 0.0000 10 C8 -0.1116 -14.3734 -6.8534 C.3 1 0.0000 11 S1 4.5814 -8.8601 -5.2347 S.2 1 0.0000 12 N2 2.6930 -8.8230 -6.4690 N.am 1 0.0000 13 C9 1.4142 -8.1306 -6.3692 C.3 1 0.0000 14 C10 1.2836 -7.1324 -7.5227 C.3 1 0.0000 15 O2 2.2869 -7.4376 -8.5663 0.3 1 0.0000 16 C11 3.2656 -6.3899 -8.5032 C.3 1 0.0000 17 C12 3.0251 -5.6399 -7.2122 C.3 1 0.0000 18 C13 1.5333 -5.7849 -7.0389 C.3 1 0.0000 19 H1 2.8806 -9.6301 -3.4712 H 1 0.0000 20 H2 3.1025 -11.5386 -6.3807 H 1 0.0000 21 H3 1.4948 -13.3132 -7.0080 H 1 0.0000 22 H4 -1.1380 -12.0431 -3.8753 H 1 0.0000 23 H5 0.4735 -10.2595 -3.2356 H 1 0.0000 24 H6 -0.7702 -15.1766 -7.1835 H 1 0.0000 25 H7 0.8338 -14.7948 -6.5120 H 1 0.0000 26 H8 0.0727 -13.6911 -7.6828 H 1 0.0000 27 H9 3.0909 -9.0310 -7.3845 H 1 0.0000 28 H10 1.3615 -7.5969 -5.4198 H 1 0.0000 29 H11 0.6029 -8.8559 -6.4239 H 1 0.0000 30 H12 0.2807 -7.1945 -7.9443 H 1 0.0000 31 H13 3.1495 -5.7181 -9.3544 H 1 0.0000 32 H14 4.2697 -6.8138 -8.5099 H 1 0.0000 33 H15 3.3129 -4.5927 -7.3029 H 1 0.0000 34 H16 3.5662 -6.0953 -6.3838 H 1 0.0000 35 H17 0.9943 -5.0478 -7.6353 H 1 0.0000 36 H18 1.2471 -5.6842 -5.9919 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_2_3 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -13.846959 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.5401 -9.4629 -4.0491 C.ar 1 0.0000 4 C3 1.3763 -8.1766 -3.5311 C.ar 1 0.0000 5 C4 0.1152 -7.7669 -3.0838 C.ar 1 0.0000 6 C5 -0.9754 -8.6385 -3.1576 C.ar 1 0.0000 7 C6 -0.7963 -9.9219 -3.6851 C.ar 1 0.0000 8 C7 0.4572 -10.3387 -4.1367 C.ar 1 0.0000 9 O1 -2.0783 -8.2932 -2.7682 0.3 1 0.0000 10 C8 -1.9038 -6.9619 -2.3043 C.3 1 0.0000 11 S1 4.5814 -8.8601 -5.2347 S.2 1 0.0000 12 N2 2.6930 -8.8230 -6.4690 N.am 1 0.0000 13 C9 1.4565 -9.4998 -6.8404 C.3 1 0.0000 14 C10 1.3828 -9.6266 -8.3643 C.3 1 0.0000 15 O2 1.3765 -8.2814 -8.9800 0.3 1 0.0000 16 C11 0.0499 -8.0764 -9.4875 C.3 1 0.0000 17 C12 -0.8221 -9.1580 -8.8899 C.3 1 0.0000 18 C13 0.1524 -10.3007 -8.7437 C.3 1 0.0000 19 H1 3.1459 -10.6709 -4.0423 H 1 0.0000 20 H2 2.2116 -7.4949 -3.4729 H 1 0.0000 21 H3 -0.0195 -6.7754 -2.6781 H 1 0.0000 22 H4 -1.6379 -10.5965 -3.7450 H 1 0.0000 23 H5 0.5998 -11.3266 -4.5495 H 1 0.0000 24 H6 -2.8549 -6.5783 -1.9352 H 1 0.0000 25 H7 -1.5520 -6.3354 -3.1239 H 1 0.0000 26 H8 -1.1708 -6.9518 -1.4982 H 1 0.0000 27 H9 3.0606 -8.0736 -7.0546 H 1 0.0000 28 H10 0.6033 -8.9228 -6.4825 H 1 0.0000 29 H11 1.4372 -10.4929 -6.3927 H 1 0.0000 30 H12 2.2414 -10.1936 -8.7231 H 1 0.0000 31 H13 0.0497 -8.1530 -10.5754 H 1 0.0000 32 H14 -0.3166 -7.0931 -9.1930 H 1 0.0000 33 H15 -1.6418 -9.4203 -9.5582 H 1 0.0000 34 H16 -1.2233 -8.8536 -7.9242 H 1 0.0000 35 H17 0.2735 -10.8376 -9.6853 H 1 0.0000 36 H18 -0.1698 -10.9958 -7.9682 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_2_4 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -11.710156 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.0769 -10.9361 -4.7501 C.ar 1 0.0000 4 C3 0.7455 -11.0903 -4.3585 C.ar 1 0.0000 5 C4 0.0660 -12.2735 -4.6695 C.ar 1 0.0000 6 C5 0.7146 -13.2943 -5.3708 C.ar 1 0.0000 7 C6 2.0468 -13.1219 -5.7617 C.ar 1 0.0000 8 C7 2.7322 -11.9440 -5.4587 C.ar 1 0.0000 9 O1 0.1333 -14.3307 -5.6449 0.3 1 0.0000 10 C8 -1.1992 -14.1349 -5.1931 C.3 1 0.0000 11 S1 4.5814 -8.8601 -5.2347 S.2 1 0.0000 12 N2 2.6930 -8.8230 -6.4690 N.am 1 0.0000 13 C9 3.3522 -8.9211 -7.7654 C.3 1 0.0000 14 C10 2.6496 -7.9993 -8.7656 C.3 1 0.0000 15 O2 1.3439 -8.5789 -9.1505 0.3 1 0.0000 16 C11 1.4853 -9.0260 -10.5068 C.3 1 0.0000 17 C12 2.9642 -9.0114 -10.8232 C.3 1 0.0000 18 C13 3.4563 -7.8702 -9.9676 C.3 1 0.0000 19 H1 2.7220 -9.5097 -3.4903 H 1 0.0000 20 H2 0.2347 -10.3065 -3.8194 H 1 0.0000 21 H3 -0.9624 -12.4028 -4.3670 H 1 0.0000 22 H4 2.5495 -13.9084 -6.3054 H 1 0.0000 23 H5 3.7591 -11.8037 -5.7626 H 1 0.0000 24 H6 -1.7889 -15.0271 -5.4035 H 1 0.0000 25 H7 -1.6355 -13.2800 -5.7097 H 1 0.0000 26 H8 -1.1945 -13.9476 -4.1197 H 1 0.0000 27 H9 1.7349 -8.4793 -6.4082 H 1 0.0000 28 H10 3.3023 -9.9500 -8.1230 H 1 0.0000 29 H11 4.3950 -8.6209 -7.6665 H 1 0.0000 30 H12 2.5003 -7.0195 -8.3129 H 1 0.0000 31 H13 0.9513 -8.3541 -11.1796 H 1 0.0000 32 H14 1.0886 -10.0357 -10.6122 H 1 0.0000 33 H15 3.1411 -8.8177 -11.8809 H 1 0.0000 34 H16 3.4379 -9.9508 -10.5413 H 1 0.0000 35 H17 3.2834 -6.9100 -10.4549 H 1 0.0000 36 H18 4.5174 -7.9769 -9.7417 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_2_5 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -11.426708 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.7913 -10.7018 -4.7718 C.ar 1 0.0000 4 C3 0.6234 -10.7771 -4.0101 C.ar 1 0.0000 5 C4 -0.3632 -11.7102 -4.3478 C.ar 1 0.0000 6 C5 -0.1829 -12.5602 -5.4431 C.ar 1 0.0000 7 C6 0.9900 -12.4681 -6.2001 C.ar 1 0.0000 8 C7 1.9787 -11.5384 -5.8729 C.ar 1 0.0000 9 O1 -1.0347 -13.3791 -5.7450 0.3 1 0.0000 10 C8 -2.0577 -13.2207 -4.7721 C.3 1 0.0000 11 S1 4.5814 -8.8601 -5.2347 S.2 1 0.0000 12 N2 2.6930 -8.8230 -6.4690 N.am 1 0.0000 13 C9 1.4038 -8.1500 -6.3695 C.3 1 0.0000 14 C10 1.2431 -7.1802 -7.5431 C.3 1 0.0000 15 O2 1.8032 -7.7832 -8.7725 0.3 1 0.0000 16 C11 3.0097 -7.0618 -9.0618 C.3 1 0.0000 17 C12 3.3421 -6.2484 -7.8310 C.3 1 0.0000 18 C13 1.9723 -5.9528 -7.2715 C.3 1 0.0000 19 H1 2.9471 -9.6943 -3.4731 H 1 0.0000 20 H2 0.4733 -10.1229 -3.1643 H 1 0.0000 21 H3 -1.2676 -11.7780 -3.7619 H 1 0.0000 22 H4 1.1307 -13.1224 -7.0480 H 1 0.0000 23 H5 2.8838 -11.4595 -6.4571 H 1 0.0000 24 H6 -2.8639 -13.9256 -4.9747 H 1 0.0000 25 H7 -2.4448 -12.2027 -4.8153 H 1 0.0000 26 H8 -1.6482 -13.4124 -3.7807 H 1 0.0000 27 H9 3.0981 -9.0174 -7.3843 H 1 0.0000 28 H10 1.3530 -7.5962 -5.4315 H 1 0.0000 29 H11 0.6044 -8.8899 -6.3985 H 1 0.0000 30 H12 0.1861 -6.9585 -7.6883 H 1 0.0000 31 H13 2.8552 -6.4025 -9.9166 H 1 0.0000 32 H14 3.8191 -7.7577 -9.2820 H 1 0.0000 33 H15 3.8689 -5.3310 -8.0928 H 1 0.0000 34 H16 3.9417 -6.8239 -7.1270 H 1 0.0000 35 H17 1.5143 -5.1036 -7.7801 H 1 0.0000 36 H18 2.0193 -5.7525 -6.2010 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_2_6 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -10.692144 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.7515 -10.6589 -4.7674 C.ar 1 0.0000 4 C3 0.5235 -10.5658 -4.1094 C.ar 1 0.0000 5 C4 -0.5074 -11.4521 -4.4411 C.ar 1 0.0000 6 C5 -0.3108 -12.4232 -5.4276 C.ar 1 0.0000 7 C6 0.9234 -12.4993 -6.0821 C.ar 1 0.0000 8 C7 1.9568 -11.6177 -5.7603 C.ar 1 0.0000 9 O1 -1.2010 -13.2026 -5.7230 0.3 1 0.0000 10 C8 -2.2907 -12.8513 -4.8820 C.3 1 0.0000 11 S1 4.5814 -8.8601 -5.2347 S.2 1 0.0000 12 N2 2.6930 -8.8230 -6.4690 N.am 1 0.0000 13 C9 1.2734 -8.4979 -6.4063 C.3 1 0.0000 14 C10 0.9293 -7.5009 -7.5159 C.3 1 0.0000 15 O2 1.6986 -6.2517 -7.3244 0.3 1 0.0000 16 C11 0.7545 -5.2577 -6.9002 C.3 1 0.0000 17 C12 -0.5151 -5.9886 -6.5240 C.3 1 0.0000 18 C13 -0.4850 -7.1710 -7.4608 C.3 1 0.0000 19 H1 2.9785 -9.7282 -3.4765 H 1 0.0000 20 H2 0.3607 -9.8173 -3.3484 H 1 0.0000 21 H3 -1.4589 -11.3900 -3.9345 H 1 0.0000 22 H4 1.0770 -13.2475 -6.8461 H 1 0.0000 23 H5 2.9098 -11.6688 -6.2662 H 1 0.0000 24 H6 -3.1347 -13.5097 -5.0869 H 1 0.0000 25 H7 -2.5797 -11.8182 -5.0753 H 1 0.0000 26 H8 -1.9928 -12.9566 -3.8392 H 1 0.0000 27 H9 3.1891 -8.7741 -7.3585 H 1 0.0000 28 H10 1.0431 -8.0554 -5.4366 H 1 0.0000 29 H11 0.6864 -9.4060 -6.5401 H 1 0.0000 30 H12 1.1699 -7.9387 -8.4843 H 1 0.0000 31 H13 0.5575 -4.5580 -7.7131 H 1 0.0000 32 H14 1.1437 -4.7138 -6.0396 H 1 0.0000 33 H15 -1.3948 -5.3692 -6.6970 H 1 0.0000 34 H16 -0.4938 -6.3075 -5.4828 H 1 0.0000 35 H17 -0.8637 -6.9012 -8.4474 H 1 0.0000 36 H18 -1.0671 -8.0027 -7.0635 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_2_7 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -10.672782 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.6093 -9.3541 -3.2595 C.ar 1 0.0000 4 C3 2.9825 -10.1299 -2.1601 C.ar 1 0.0000 5 C4 2.8636 -9.6023 -0.8695 C.ar 1 0.0000 6 C5 2.3771 -8.3052 -0.6812 C.ar 1 0.0000 7 C6 2.0134 -7.5383 -1.7934 C.ar 1 0.0000 8 C7 2.1312 -8.0548 -3.0850 C.ar 1 0.0000 9 O1 2.2666 -7.8360 0.4390 0.3 1 0.0000 10 C8 2.5313 -8.9196 1.3187 C.3 1 0.0000 11 S1 4.5814 -8.8601 -5.2347 S.2 1 0.0000 12 N2 2.6930 -8.8230 -6.4690 N.am 1 0.0000 13 C9 1.2493 -8.6249 -6.4335 C.3 1 0.0000 14 C10 0.7147 -8.5138 -7.8638 C.3 1 0.0000 15 O2 1.3430 -7.3613 -8.5461 0.3 1 0.0000 16 C11 0.3199 -6.3635 -8.6771 C.3 1 0.0000 17 C12 -0.8259 -6.7882 -7.7860 C.3 1 0.0000 18 C13 -0.7215 -8.2926 -7.8372 C.3 1 0.0000 19 H1 2.3033 -10.7573 -4.6650 H 1 0.0000 20 H2 3.3623 -11.1316 -2.2952 H 1 0.0000 21 H3 3.1460 -10.1966 -0.0134 H 1 0.0000 22 H4 1.6391 -6.5351 -1.6506 H 1 0.0000 23 H5 1.8567 -7.4651 -3.9474 H 1 0.0000 24 H6 2.4507 -8.5778 2.3505 H 1 0.0000 25 H7 3.5380 -9.2962 1.1376 H 1 0.0000 26 H8 1.8080 -9.7152 1.1422 H 1 0.0000 27 H9 3.2060 -8.6852 -7.3394 H 1 0.0000 28 H10 1.0201 -7.7089 -5.8882 H 1 0.0000 29 H11 0.7784 -9.4719 -5.9353 H 1 0.0000 30 H12 0.9379 -9.4318 -8.4068 H 1 0.0000 31 H13 -0.0134 -6.3037 -9.7137 H 1 0.0000 32 H14 0.7008 -5.3921 -8.3618 H 1 0.0000 33 H15 -1.7822 -6.4444 -8.1795 H 1 0.0000 34 H16 -0.6956 -6.4164 -6.7706 H 1 0.0000 35 H17 -1.1963 -8.6896 -8.7352 H 1 0.0000 36 H18 -1.1729 -8.7486 -6.9559 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_2_8 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -10.063297 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.0127 -10.8929 -4.7618 C.ar 1 0.0000 4 C3 0.7261 -11.0442 -4.2407 C.ar 1 0.0000 5 C4 -0.0219 -12.1816 -4.5651 C.ar 1 0.0000 6 C5 0.5139 -13.1595 -5.4085 C.ar 1 0.0000 7 C6 1.8020 -12.9901 -5.9276 C.ar 1 0.0000 8 C7 2.5547 -11.8575 -5.6121 C.ar 1 0.0000 9 O1 -0.1277 -14.1560 -5.6959 0.3 1 0.0000 10 C8 -1.3538 -14.0191 -4.9917 C.3 1 0.0000 11 S1 4.5814 -8.8601 -5.2347 S.2 1 0.0000 12 N2 2.6930 -8.8230 -6.4690 N.am 1 0.0000 13 C9 3.3973 -8.7752 -7.7443 C.3 1 0.0000 14 C10 2.5177 -8.0799 -8.7867 C.3 1 0.0000 15 O2 1.3602 -8.9389 -9.1199 0.3 1 0.0000 16 C11 1.5898 -9.4268 -10.4498 C.3 1 0.0000 17 C12 3.0331 -9.1252 -10.7864 C.3 1 0.0000 18 C13 3.2788 -7.8582 -10.0048 C.3 1 0.0000 19 H1 2.7726 -9.5438 -3.4811 H 1 0.0000 20 H2 0.3022 -10.2931 -3.5911 H 1 0.0000 21 H3 -1.0160 -12.3086 -4.1634 H 1 0.0000 22 H4 2.2173 -13.7434 -6.5810 H 1 0.0000 23 H5 3.5476 -11.7194 -6.0143 H 1 0.0000 24 H6 -1.9894 -14.8802 -5.1981 H 1 0.0000 25 H7 -1.8582 -13.1086 -5.3152 H 1 0.0000 26 H8 -1.1536 -13.9637 -3.9220 H 1 0.0000 27 H9 1.7034 -8.5814 -6.4229 H 1 0.0000 28 H10 3.6202 -9.7897 -8.0761 H 1 0.0000 29 H11 4.3269 -8.2192 -7.6255 H 1 0.0000 30 H12 2.1690 -7.1270 -8.3895 H 1 0.0000 31 H13 0.9272 -8.9211 -11.1531 H 1 0.0000 32 H14 1.4110 -10.5012 -10.4913 H 1 0.0000 33 H15 3.1648 -8.9622 -11.8557 H 1 0.0000 34 H16 3.6917 -9.9278 -10.4570 H 1 0.0000 35 H17 2.9099 -6.9851 -10.5445 H 1 0.0000 36 H18 4.3392 -7.7293 -9.7874 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_2_9 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -9.957229 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.7414 -9.4312 -3.2270 C.ar 1 0.0000 4 C3 3.5177 -10.1135 -2.2880 C.ar 1 0.0000 5 C4 3.5433 -9.6720 -0.9603 C.ar 1 0.0000 6 C5 2.7990 -8.5527 -0.5762 C.ar 1 0.0000 7 C6 2.0312 -7.8761 -1.5302 C.ar 1 0.0000 8 C7 2.0016 -8.3071 -2.8577 C.ar 1 0.0000 9 O1 2.8116 -8.1605 0.5786 0.3 1 0.0000 10 C8 3.6921 -9.0450 1.2571 C.3 1 0.0000 11 S1 4.5814 -8.8601 -5.2347 S.2 1 0.0000 12 N2 2.6930 -8.8230 -6.4690 N.am 1 0.0000 13 C9 1.5069 -7.9809 -6.3749 C.3 1 0.0000 14 C10 1.2196 -7.3506 -7.7402 C.3 1 0.0000 15 O2 1.7576 -8.2138 -8.8145 0.3 1 0.0000 16 C11 2.8945 -7.5243 -9.3545 C.3 1 0.0000 17 C12 3.2312 -6.4085 -8.3907 C.3 1 0.0000 18 C13 1.8742 -6.0563 -7.8329 C.3 1 0.0000 19 H1 2.1992 -10.6966 -4.6907 H 1 0.0000 20 H2 4.0986 -10.9771 -2.5755 H 1 0.0000 21 H3 4.1377 -10.1961 -0.2269 H 1 0.0000 22 H4 1.4568 -7.0098 -1.2362 H 1 0.0000 23 H5 1.4146 -7.7854 -3.5993 H 1 0.0000 24 H6 3.7572 -8.7583 2.3067 H 1 0.0000 25 H7 4.6815 -8.9910 0.8030 H 1 0.0000 26 H8 3.3124 -10.0635 1.1818 H 1 0.0000 27 H9 3.0261 -9.1357 -7.3806 H 1 0.0000 28 H10 1.6762 -7.1933 -5.6400 H 1 0.0000 29 H11 0.6545 -8.5866 -6.0687 H 1 0.0000 30 H12 0.1438 -7.2312 -7.8654 H 1 0.0000 31 H13 2.6513 -7.1126 -10.3346 H 1 0.0000 32 H14 3.7384 -8.2078 -9.4473 H 1 0.0000 33 H15 3.6787 -5.5600 -8.9078 H 1 0.0000 34 H16 3.9044 -6.7530 -7.6069 H 1 0.0000 35 H17 1.3329 -5.3902 -8.5058 H 1 0.0000 36 H18 1.9612 -5.5890 -6.8519 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_2_10 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -8.440279 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.0127 -10.8929 -4.7618 C.ar 1 0.0000 4 C3 1.0335 -11.3550 -3.8800 C.ar 1 0.0000 5 C4 0.2891 -12.4935 -4.2086 C.ar 1 0.0000 6 C5 0.5215 -13.1630 -5.4138 C.ar 1 0.0000 7 C6 1.5017 -12.6837 -6.2895 C.ar 1 0.0000 8 C7 2.2474 -11.5470 -5.9719 C.ar 1 0.0000 9 O1 -0.1193 -14.1577 -5.7094 0.3 1 0.0000 10 C8 0.8074 -15.0089 -6.3687 C.3 1 0.0000 11 S1 4.5814 -8.8601 -5.2347 S.2 1 0.0000 12 N2 2.6930 -8.8230 -6.4690 N.am 1 0.0000 13 C9 1.3237 -8.3309 -6.3814 C.3 1 0.0000 14 C10 1.3090 -6.9952 -5.6333 C.3 1 0.0000 15 O2 2.0785 -7.1161 -4.3755 0.3 1 0.0000 16 C11 1.1169 -7.0905 -3.3105 C.3 1 0.0000 17 C12 -0.2440 -7.2830 -3.9414 C.3 1 0.0000 18 C13 -0.0575 -6.6366 -5.2920 C.3 1 0.0000 19 H1 2.7726 -9.5438 -3.4811 H 1 0.0000 20 H2 0.8443 -10.8432 -2.9483 H 1 0.0000 21 H3 -0.4672 -12.8602 -3.5308 H 1 0.0000 22 H4 1.6817 -13.1981 -7.2222 H 1 0.0000 23 H5 3.0017 -11.1698 -6.6467 H 1 0.0000 24 H6 0.3058 -15.9291 -6.6680 H 1 0.0000 25 H7 1.6281 -15.2454 -5.6915 H 1 0.0000 26 H8 1.1984 -14.5046 -7.2519 H 1 0.0000 27 H9 3.1540 -8.8909 -7.3760 H 1 0.0000 28 H10 0.7098 -9.0545 -5.8442 H 1 0.0000 29 H11 0.9237 -8.1887 -7.3849 H 1 0.0000 30 H12 1.7484 -6.2220 -6.2629 H 1 0.0000 31 H13 1.1579 -6.1315 -2.7928 H 1 0.0000 32 H14 1.3198 -7.8940 -2.6025 H 1 0.0000 33 H15 -1.0218 -6.7809 -3.3666 H 1 0.0000 34 H16 -0.4886 -8.3400 -4.0385 H 1 0.0000 35 H17 -0.1751 -5.5542 -5.2298 H 1 0.0000 36 H18 -0.7623 -7.0372 -6.0207 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_3_1 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -23.138418 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 6.3820 4.8619 -0.3954 C.ar 1 0.0000 4 C3 7.7264 5.0303 -0.8259 C.ar 1 0.0000 5 C4 8.3165 6.2971 -0.8923 C.ar 1 0.0000 6 C5 7.5851 7.4334 -0.5389 C.ar 1 0.0000 7 C6 6.2570 7.2942 -0.1174 C.ar 1 0.0000 8 C7 5.6591 6.0355 -0.0493 C.ar 1 0.0000 9 O1 8.0888 8.5425 -0.5923 0.3 1 0.0000 10 C8 9.3637 8.3393 -1.1825 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 6.0956 3.8331 2.5608 C.3 1 0.0000 14 C10 5.7699 4.2950 3.9834 C.3 1 0.0000 15 O2 6.9038 4.0866 4.8456 0.3 1 0.0000 16 C11 7.1509 5.2975 5.5758 C.3 1 0.0000 17 C12 5.9416 6.1833 5.3790 C.3 1 0.0000 18 C13 5.4830 5.7871 3.9959 C.3 1 0.0000 19 H1 6.0593 2.8045 -0.9572 H 1 0.0000 20 H2 8.2993 4.1583 -1.1057 H 1 0.0000 21 H3 9.3410 6.3999 -1.2185 H 1 0.0000 22 H4 5.6905 8.1716 0.1569 H 1 0.0000 23 H5 4.6311 5.9553 0.2718 H 1 0.0000 24 H6 9.8827 9.2946 -1.2661 H 1 0.0000 25 H7 9.2404 7.9053 -2.1750 H 1 0.0000 26 H8 9.9483 7.6621 -0.5598 H 1 0.0000 27 H9 4.0871 4.4425 2.0626 H 1 0.0000 28 H10 6.4534 2.8043 2.5871 H 1 0.0000 29 H11 6.8677 4.4761 2.1388 H 1 0.0000 30 H12 4.9066 3.7437 4.3550 H 1 0.0000 31 H13 8.0430 5.7916 5.1893 H 1 0.0000 32 H14 7.2862 5.0759 6.6341 H 1 0.0000 33 H15 6.2132 7.2384 5.4192 H 1 0.0000 34 H16 5.1748 5.9756 6.1248 H 1 0.0000 35 H17 6.0542 6.3079 3.2270 H 1 0.0000 36 H18 4.4219 5.9880 3.8591 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_3_2 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -19.515742 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 5.3934 4.0783 -1.6144 C.ar 1 0.0000 4 C3 6.0565 3.6713 -2.8042 C.ar 1 0.0000 5 C4 5.7025 4.1971 -4.0515 C.ar 1 0.0000 6 C5 4.6748 5.1376 -4.1525 C.ar 1 0.0000 7 C6 4.0023 5.5501 -2.9956 C.ar 1 0.0000 8 C7 4.3469 5.0305 -1.7475 C.ar 1 0.0000 9 O1 4.3577 5.6032 -5.2339 0.3 1 0.0000 10 C8 5.3272 5.1090 -6.1455 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 5.7127 5.1064 1.9012 C.3 1 0.0000 14 C10 5.3952 5.7617 3.2478 C.3 1 0.0000 15 O2 6.3665 6.7817 3.5456 0.3 1 0.0000 16 C11 5.6705 7.9780 3.9264 C.3 1 0.0000 17 C12 4.2286 7.5901 4.1635 C.3 1 0.0000 18 C13 4.0437 6.4535 3.1869 C.3 1 0.0000 19 H1 6.7514 3.3516 -0.1043 H 1 0.0000 20 H2 6.8498 2.9411 -2.7375 H 1 0.0000 21 H3 6.2236 3.8757 -4.9413 H 1 0.0000 22 H4 3.2081 6.2776 -3.0720 H 1 0.0000 23 H5 3.8081 5.3591 -0.8711 H 1 0.0000 24 H6 5.1108 5.4843 -7.1461 H 1 0.0000 25 H7 5.2980 4.0192 -6.1525 H 1 0.0000 26 H8 6.3181 5.4440 -5.8388 H 1 0.0000 27 H9 4.3539 3.5512 2.5243 H 1 0.0000 28 H10 6.7672 4.8339 1.8709 H 1 0.0000 29 H11 5.4952 5.8083 1.0963 H 1 0.0000 30 H12 5.3934 5.0023 4.0291 H 1 0.0000 31 H13 5.7322 8.7169 3.1267 H 1 0.0000 32 H14 6.1037 8.3896 4.8376 H 1 0.0000 33 H15 3.5545 8.4175 3.9407 H 1 0.0000 34 H16 4.0727 7.2593 5.1900 H 1 0.0000 35 H17 3.8328 6.8257 2.1841 H 1 0.0000 36 H18 3.2428 5.7874 3.5032 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_3_3 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -19.229256 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 5.4119 4.1987 -1.5633 C.ar 1 0.0000 4 C3 4.2966 5.0764 -1.6446 C.ar 1 0.0000 5 C4 3.9445 5.6972 -2.8480 C.ar 1 0.0000 6 C5 4.6951 5.4684 -4.0036 C.ar 1 0.0000 7 C6 5.8021 4.6126 -3.9478 C.ar 1 0.0000 8 C7 6.1621 3.9901 -2.7523 C.ar 1 0.0000 9 O1 4.3977 6.0034 -5.0581 0.3 1 0.0000 10 C8 3.1974 6.7106 -4.7860 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 4.8747 5.3674 1.7930 C.3 1 0.0000 14 C10 5.6431 5.8419 3.0290 C.3 1 0.0000 15 O2 7.0073 5.3859 2.9717 0.3 1 0.0000 16 C11 7.8729 6.5007 3.2335 C.3 1 0.0000 17 C12 7.0032 7.6153 3.7693 C.3 1 0.0000 18 C13 5.6937 7.3602 3.0623 C.3 1 0.0000 19 H1 6.7384 3.2674 -0.1401 H 1 0.0000 20 H2 3.7122 5.2635 -0.7556 H 1 0.0000 21 H3 3.0902 6.3570 -2.8863 H 1 0.0000 22 H4 6.3828 4.4341 -4.8404 H 1 0.0000 23 H5 7.0245 3.3403 -2.7334 H 1 0.0000 24 H6 2.8631 7.2218 -5.6892 H 1 0.0000 25 H7 3.3772 7.4439 -3.9996 H 1 0.0000 26 H8 2.4288 6.0096 -4.4603 H 1 0.0000 27 H9 4.9401 3.3680 2.6004 H 1 0.0000 28 H10 5.3442 5.7726 0.8972 H 1 0.0000 29 H11 3.8434 5.7145 1.8519 H 1 0.0000 30 H12 5.1556 5.4628 3.9267 H 1 0.0000 31 H13 8.3622 6.8184 2.3121 H 1 0.0000 32 H14 8.6268 6.2248 3.9704 H 1 0.0000 33 H15 7.4093 8.5933 3.5104 H 1 0.0000 34 H16 6.8900 7.5423 4.8506 H 1 0.0000 35 H17 5.7008 7.7796 2.0559 H 1 0.0000 36 H18 4.8559 7.7726 3.6219 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_3_4 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -17.752403 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 5.3843 3.8683 -1.6798 C.ar 1 0.0000 4 C3 5.9430 3.1815 -2.7921 C.ar 1 0.0000 5 C4 5.5812 3.5050 -4.1043 C.ar 1 0.0000 6 C5 4.6489 4.5160 -4.3482 C.ar 1 0.0000 7 C6 4.0797 5.2032 -3.2690 C.ar 1 0.0000 8 C7 4.4327 4.8870 -1.9568 C.ar 1 0.0000 9 O1 4.3261 4.8070 -5.4874 0.3 1 0.0000 10 C8 4.4109 3.5914 -6.2155 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 6.0112 4.7925 2.0566 C.3 1 0.0000 14 C10 5.6999 5.5660 3.3404 C.3 1 0.0000 15 O2 6.3733 6.8384 3.3298 0.3 1 0.0000 16 C11 5.4232 7.8607 3.6657 C.3 1 0.0000 17 C12 4.1937 7.1597 4.1974 C.3 1 0.0000 18 C13 4.2120 5.8627 3.4245 C.3 1 0.0000 19 H1 6.7579 3.4984 -0.0584 H 1 0.0000 20 H2 6.6616 2.3949 -2.6141 H 1 0.0000 21 H3 6.0223 2.9720 -4.9337 H 1 0.0000 22 H4 3.3593 5.9855 -3.4559 H 1 0.0000 23 H5 3.9741 5.4264 -1.1413 H 1 0.0000 24 H6 4.1343 3.7695 -7.2550 H 1 0.0000 25 H7 3.7319 2.8581 -5.7799 H 1 0.0000 26 H8 5.4319 3.2123 -6.1716 H 1 0.0000 27 H9 4.1453 3.7711 2.4155 H 1 0.0000 28 H10 6.9141 4.2000 2.2007 H 1 0.0000 29 H11 6.1642 5.4955 1.2380 H 1 0.0000 30 H12 6.0150 4.9792 4.2028 H 1 0.0000 31 H13 5.1684 8.4404 2.7778 H 1 0.0000 32 H14 5.8375 8.5218 4.4265 H 1 0.0000 33 H15 3.2901 7.7327 3.9883 H 1 0.0000 34 H16 4.2732 6.9827 5.2696 H 1 0.0000 35 H17 3.7754 5.9881 2.4334 H 1 0.0000 36 H18 3.6807 5.0770 3.9589 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_3_5 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -15.710354 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 6.4286 4.8413 -0.3533 C.ar 1 0.0000 4 C3 7.8092 4.9634 -0.6698 C.ar 1 0.0000 5 C4 8.4430 6.2104 -0.6955 C.ar 1 0.0000 6 C5 7.7210 7.3725 -0.4137 C.ar 1 0.0000 7 C6 6.3583 7.2790 -0.1050 C.ar 1 0.0000 8 C7 5.7169 6.0403 -0.0783 C.ar 1 0.0000 9 O1 8.2625 8.4648 -0.4327 0.3 1 0.0000 10 C8 9.3441 8.3232 -1.3410 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 3.6566 4.3094 2.3953 C.3 1 0.0000 14 C10 3.9675 5.3290 3.4941 C.3 1 0.0000 15 O2 2.7491 5.7738 4.1186 0.3 1 0.0000 16 C11 2.9051 5.6803 5.5425 C.3 1 0.0000 17 C12 4.3765 5.4574 5.8090 C.3 1 0.0000 18 C13 4.8042 4.6828 4.5855 C.3 1 0.0000 19 H1 6.0267 2.8190 -0.9867 H 1 0.0000 20 H2 8.3755 4.0712 -0.8936 H 1 0.0000 21 H3 9.4940 6.2779 -0.9347 H 1 0.0000 22 H4 5.7990 8.1764 0.1138 H 1 0.0000 23 H5 4.6635 5.9954 0.1552 H 1 0.0000 24 H6 9.8840 9.2677 -1.4144 H 1 0.0000 25 H7 8.9605 8.0473 -2.3235 H 1 0.0000 26 H8 10.0194 7.5461 -0.9833 H 1 0.0000 27 H9 5.7934 4.1075 2.1793 H 1 0.0000 28 H10 2.9841 4.7580 1.6649 H 1 0.0000 29 H11 3.1817 3.4337 2.8373 H 1 0.0000 30 H12 4.5016 6.1752 3.0630 H 1 0.0000 31 H13 2.3242 4.8416 5.9279 H 1 0.0000 32 H14 2.5727 6.6031 6.0173 H 1 0.0000 33 H15 4.5304 4.8771 6.7191 H 1 0.0000 34 H16 4.9114 6.4037 5.8854 H 1 0.0000 35 H17 4.5718 3.6226 4.6890 H 1 0.0000 36 H18 5.8688 4.8044 4.3933 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_3_6 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -15.049312 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 7.1342 3.8481 0.1021 C.ar 1 0.0000 4 C3 7.7009 5.1344 -0.1103 C.ar 1 0.0000 5 C4 9.0138 5.4247 0.2764 C.ar 1 0.0000 6 C5 9.7987 4.4466 0.8913 C.ar 1 0.0000 7 C6 9.2611 3.1734 1.1171 C.ar 1 0.0000 8 C7 7.9525 2.8746 0.7365 C.ar 1 0.0000 9 O1 10.9442 4.6877 1.2324 0.3 1 0.0000 10 C8 11.1298 6.0662 0.9490 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 4.7194 3.1517 2.9697 C.3 1 0.0000 14 C10 3.3413 3.4545 3.5635 C.3 1 0.0000 15 O2 2.4342 2.3698 3.2932 0.3 1 0.0000 16 C11 1.7806 2.0051 4.5181 C.3 1 0.0000 17 C12 2.0722 3.1035 5.5151 C.3 1 0.0000 18 C13 3.4381 3.5734 5.0753 C.3 1 0.0000 19 H1 5.5335 3.5143 -1.3047 H 1 0.0000 20 H2 7.1008 5.8993 -0.5811 H 1 0.0000 21 H3 9.4242 6.4082 0.1009 H 1 0.0000 22 H4 9.8668 2.4159 1.5917 H 1 0.0000 23 H5 7.5585 1.8876 0.9283 H 1 0.0000 24 H6 12.1409 6.3626 1.2291 H 1 0.0000 25 H7 10.4087 6.6547 1.5166 H 1 0.0000 26 H8 10.9827 6.2408 -0.1168 H 1 0.0000 27 H9 5.0507 4.9184 1.7770 H 1 0.0000 28 H10 4.7949 2.0862 2.7551 H 1 0.0000 29 H11 5.4921 3.4345 3.6843 H 1 0.0000 30 H12 2.9588 4.3817 3.1378 H 1 0.0000 31 H13 2.1733 1.0553 4.8829 H 1 0.0000 32 H14 0.7062 1.9182 4.3580 H 1 0.0000 33 H15 2.0954 2.7169 6.5342 H 1 0.0000 34 H16 1.3367 3.9046 5.4459 H 1 0.0000 35 H17 4.2234 2.9313 5.4748 H 1 0.0000 36 H18 3.6191 4.6023 5.3813 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_3_7 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -14.943002 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 6.9329 4.3513 0.0309 C.ar 1 0.0000 4 C3 7.4152 5.3630 -0.8435 C.ar 1 0.0000 5 C4 8.5384 6.1315 -0.5189 C.ar 1 0.0000 6 C5 9.2103 5.9207 0.6873 C.ar 1 0.0000 7 C6 8.7511 4.9340 1.5684 C.ar 1 0.0000 8 C7 7.6312 4.1635 1.2544 C.ar 1 0.0000 9 O1 10.1905 6.5839 0.9809 0.3 1 0.0000 10 C8 10.4175 7.4216 -0.1423 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 4.7194 3.1517 2.9697 C.3 1 0.0000 14 C10 5.0801 4.0331 4.1681 C.3 1 0.0000 15 O2 4.1602 5.1359 4.2689 0.3 1 0.0000 16 C11 3.6857 5.2127 5.6216 C.3 1 0.0000 17 C12 4.5757 4.3147 6.4505 C.3 1 0.0000 18 C13 4.9508 3.2404 5.4580 C.3 1 0.0000 19 H1 5.6741 3.1622 -1.2552 H 1 0.0000 20 H2 6.8999 5.5371 -1.7769 H 1 0.0000 21 H3 8.8887 6.8920 -1.2012 H 1 0.0000 22 H4 9.2700 4.7693 2.5009 H 1 0.0000 23 H5 7.2923 3.4138 1.9540 H 1 0.0000 24 H6 11.2869 8.0528 0.0439 H 1 0.0000 25 H7 9.5425 8.0498 -0.3107 H 1 0.0000 26 H8 10.5981 6.8063 -1.0237 H 1 0.0000 27 H9 5.0507 4.9184 1.7770 H 1 0.0000 28 H10 3.6817 2.8309 3.0555 H 1 0.0000 29 H11 5.3701 2.2776 2.9537 H 1 0.0000 30 H12 6.0994 4.4009 4.0541 H 1 0.0000 31 H13 2.6525 4.8678 5.6754 H 1 0.0000 32 H14 3.7468 6.2392 5.9823 H 1 0.0000 33 H15 4.0353 3.8976 7.3005 H 1 0.0000 34 H16 5.4558 4.8504 6.8054 H 1 0.0000 35 H17 4.1698 2.4834 5.3825 H 1 0.0000 36 H18 5.8925 2.7653 5.7274 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_3_8 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -14.915007 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 6.6815 4.6664 -0.1417 C.ar 1 0.0000 4 C3 8.0910 4.4822 -0.1223 C.ar 1 0.0000 5 C4 8.9641 5.5609 0.0553 C.ar 1 0.0000 6 C5 8.4613 6.8545 0.2121 C.ar 1 0.0000 7 C6 7.0766 7.0628 0.1906 C.ar 1 0.0000 8 C7 6.1979 5.9938 0.0125 C.ar 1 0.0000 9 O1 9.2122 7.8024 0.3679 0.3 1 0.0000 10 C8 10.5037 7.2295 0.5052 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 4.9168 3.1349 2.9715 C.3 1 0.0000 14 C10 6.3216 3.1802 3.5780 C.3 1 0.0000 15 O2 6.8361 4.5242 3.5406 0.3 1 0.0000 16 C11 7.3441 4.8552 4.8417 C.3 1 0.0000 17 C12 7.4200 3.5641 5.6247 C.3 1 0.0000 18 C13 6.2727 2.7744 5.0415 C.3 1 0.0000 19 H1 5.8498 2.9415 -1.1346 H 1 0.0000 20 H2 8.4903 3.4862 -0.2472 H 1 0.0000 21 H3 10.0314 5.3958 0.0707 H 1 0.0000 22 H4 6.6863 8.0621 0.3124 H 1 0.0000 23 H5 5.1346 6.1814 -0.0078 H 1 0.0000 24 H6 11.2397 8.0210 0.6496 H 1 0.0000 25 H7 10.7493 6.6655 -0.3948 H 1 0.0000 26 H8 10.5152 6.5619 1.3668 H 1 0.0000 27 H9 4.9126 4.9302 1.7756 H 1 0.0000 28 H10 4.2031 3.5553 3.6794 H 1 0.0000 29 H11 4.6485 2.1010 2.7552 H 1 0.0000 30 H12 6.9775 2.5092 3.0241 H 1 0.0000 31 H13 6.6712 5.5548 5.3388 H 1 0.0000 32 H14 8.3347 5.3010 4.7550 H 1 0.0000 33 H15 7.2786 3.7393 6.6914 H 1 0.0000 34 H16 8.3716 3.0590 5.4613 H 1 0.0000 35 H17 5.3254 3.0577 5.5008 H 1 0.0000 36 H18 6.4290 1.7037 5.1614 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_3_9 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -14.567925 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 7.1734 3.6104 0.0787 C.ar 1 0.0000 4 C3 7.6834 2.8242 1.1476 C.ar 1 0.0000 5 C4 9.0266 2.9009 1.5317 C.ar 1 0.0000 6 C5 9.9026 3.7565 0.8599 C.ar 1 0.0000 7 C6 9.4256 4.5370 -0.2004 C.ar 1 0.0000 8 C7 8.0884 4.4665 -0.5919 C.ar 1 0.0000 9 O1 11.0752 3.8322 1.1858 0.3 1 0.0000 10 C8 11.3019 2.6982 2.0090 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 4.8287 3.1390 2.9725 C.3 1 0.0000 14 C10 4.9714 4.0804 4.1712 C.3 1 0.0000 15 O2 3.8188 4.9372 4.2703 0.3 1 0.0000 16 C11 3.3377 4.9009 5.6223 C.3 1 0.0000 17 C12 4.4120 4.2362 6.4527 C.3 1 0.0000 18 C13 5.0295 3.2795 5.4611 C.3 1 0.0000 19 H1 5.5062 3.6806 -1.2882 H 1 0.0000 20 H2 7.0151 2.1559 1.6708 H 1 0.0000 21 H3 9.3903 2.2967 2.3497 H 1 0.0000 22 H4 10.1015 5.1995 -0.7203 H 1 0.0000 23 H5 7.7466 5.0729 -1.4175 H 1 0.0000 24 H6 12.3392 2.6934 2.3446 H 1 0.0000 25 H7 11.1001 1.7899 1.4409 H 1 0.0000 26 H8 10.6407 2.7398 2.8746 H 1 0.0000 27 H9 4.9742 4.9273 1.7749 H 1 0.0000 28 H10 3.8706 2.6234 3.0292 H 1 0.0000 29 H11 5.6367 2.4078 2.9877 H 1 0.0000 30 H12 5.8765 4.6765 4.0584 H 1 0.0000 31 H13 2.4139 4.3237 5.6749 H 1 0.0000 32 H14 3.1564 5.9131 5.9827 H 1 0.0000 33 H15 3.9831 3.7042 7.3022 H 1 0.0000 34 H16 5.1418 4.9630 6.8086 H 1 0.0000 35 H17 4.4475 2.3607 5.3848 H 1 0.0000 36 H18 6.0559 3.0380 5.7320 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_3_10 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -14.308568 @ATOM 1 C1 4.8542 3.3013 0.5846 C.2 1 0.0000 2 N1 5.7710 3.5410 -0.3130 N.am 1 0.0000 3 C2 7.1686 3.6537 0.0854 C.ar 1 0.0000 4 C3 7.7487 2.7487 1.0157 C.ar 1 0.0000 5 C4 9.0867 2.8653 1.4078 C.ar 1 0.0000 6 C5 9.8881 3.8809 0.8813 C.ar 1 0.0000 7 C6 9.3416 4.7814 -0.0414 C.ar 1 0.0000 8 C7 8.0089 4.6725 -0.4398 C.ar 1 0.0000 9 O1 11.0553 3.9928 1.2157 0.3 1 0.0000 10 C8 11.5132 5.1682 0.5647 C.3 1 0.0000 11 S1 3.9001 2.4560 0.3296 S.2 1 0.0000 12 N2 4.8950 3.9110 1.7380 N.am 1 0.0000 13 C9 4.6115 3.1728 2.9624 C.3 1 0.0000 14 C10 5.2568 3.8895 4.1512 C.3 1 0.0000 15 O2 4.5798 3.5364 5.3716 0.3 1 0.0000 16 C11 5.5630 3.1541 6.3451 C.3 1 0.0000 17 C12 6.9082 3.5771 5.7999 C.3 1 0.0000 18 C13 6.7004 3.4427 4.3103 C.3 1 0.0000 19 H1 5.5095 3.6503 -1.2929 H 1 0.0000 20 H2 7.1387 1.9569 1.4254 H 1 0.0000 21 H3 9.5043 2.1682 2.1193 H 1 0.0000 22 H4 9.9596 5.5675 -0.4487 H 1 0.0000 23 H5 7.6130 5.3747 -1.1584 H 1 0.0000 24 H6 12.5603 5.3392 0.8160 H 1 0.0000 25 H7 10.9177 6.0208 0.8916 H 1 0.0000 26 H8 11.4141 5.0479 -0.5141 H 1 0.0000 27 H9 5.1262 4.9036 1.7821 H 1 0.0000 28 H10 3.5340 3.1181 3.1140 H 1 0.0000 29 H11 5.0191 2.1652 2.8819 H 1 0.0000 30 H12 5.2125 4.9666 3.9928 H 1 0.0000 31 H13 5.5425 2.0737 6.4927 H 1 0.0000 32 H14 5.3669 3.6554 7.2926 H 1 0.0000 33 H15 7.7023 2.9175 6.1501 H 1 0.0000 34 H16 7.1401 4.6054 6.0760 H 1 0.0000 35 H17 6.8350 2.4109 3.9850 H 1 0.0000 36 H18 7.3789 4.0897 3.7570 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_4_1 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -11.960712 @ATOM 1 C1 3.3449 -10.1990 -3.3699 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.5212 -9.3367 -4.3696 C.ar 1 0.0000 4 C3 1.3059 -8.2144 -3.5673 C.ar 1 0.0000 5 C4 0.0198 -7.6714 -3.4675 C.ar 1 0.0000 6 C5 -1.0426 -8.2461 -4.1704 C.ar 1 0.0000 7 C6 -0.8092 -9.3668 -4.9763 C.ar 1 0.0000 8 C7 0.4691 -9.9150 -5.0832 C.ar 1 0.0000 9 O1 -2.1682 -7.7828 -4.0896 0.3 1 0.0000 10 C8 -2.9668 -8.6102 -4.9226 C.3 1 0.0000 11 S1 4.5969 -9.8829 -3.2191 S.2 1 0.0000 12 N2 2.7240 -10.8690 -2.4380 N.am 1 0.0000 13 C9 1.7060 -11.8487 -2.8001 C.3 1 0.0000 14 C10 1.7572 -13.0221 -1.8199 C.3 1 0.0000 15 O2 3.0716 -13.6954 -1.9101 0.3 1 0.0000 16 C11 2.8344 -14.9586 -2.5474 C.3 1 0.0000 17 C12 1.4400 -14.9030 -3.1306 C.3 1 0.0000 18 C13 0.7296 -13.9928 -2.1579 C.3 1 0.0000 19 H1 3.1471 -9.9703 -5.3655 H 1 0.0000 20 H2 2.1207 -7.7620 -3.0225 H 1 0.0000 21 H3 -0.1554 -6.8059 -2.8469 H 1 0.0000 22 H4 -1.6300 -9.8114 -5.5203 H 1 0.0000 23 H5 0.6551 -10.7756 -5.7080 H 1 0.0000 24 H6 -3.9979 -8.2592 -4.9041 H 1 0.0000 25 H7 -2.9274 -9.6378 -4.5594 H 1 0.0000 26 H8 -2.5875 -8.5713 -5.9440 H 1 0.0000 27 H9 2.9503 -10.7081 -1.4569 H 1 0.0000 28 H10 1.8936 -12.2104 -3.8110 H 1 0.0000 29 H11 0.7209 -11.3824 -2.7575 H 1 0.0000 30 H12 1.6003 -12.6548 -0.8053 H 1 0.0000 31 H13 2.9030 -15.7653 -1.8164 H 1 0.0000 32 H14 3.5658 -15.1226 -3.3392 H 1 0.0000 33 H15 0.9802 -15.8910 -3.1552 H 1 0.0000 34 H16 1.4481 -14.4794 -4.1353 H 1 0.0000 35 H17 0.4021 -14.5404 -1.2748 H 1 0.0000 36 H18 -0.1280 -13.5095 -2.6260 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_4_2 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -9.710224 @ATOM 1 C1 3.3449 -10.1990 -3.3699 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.9820 -10.4212 -5.5808 C.ar 1 0.0000 4 C3 3.0769 -9.6526 -6.7427 C.ar 1 0.0000 5 C4 3.3599 -10.2758 -7.9635 C.ar 1 0.0000 6 C5 3.5509 -11.6591 -8.0193 C.ar 1 0.0000 7 C6 3.4594 -12.4149 -6.8444 C.ar 1 0.0000 8 C7 3.1788 -11.8032 -5.6225 C.ar 1 0.0000 9 O1 3.7959 -12.2135 -9.0778 0.3 1 0.0000 10 C8 3.6987 -11.1916 -10.0590 C.3 1 0.0000 11 S1 4.5969 -9.8829 -3.2191 S.2 1 0.0000 12 N2 2.7240 -10.8690 -2.4380 N.am 1 0.0000 13 C9 1.4542 -11.5229 -2.7337 C.3 1 0.0000 14 C10 0.3150 -10.7453 -2.0719 C.3 1 0.0000 15 O2 0.4866 -10.7555 -0.6024 0.3 1 0.0000 16 C11 -0.5391 -11.6133 -0.0828 C.3 1 0.0000 17 C12 -1.1169 -12.3710 -1.2574 C.3 1 0.0000 18 C13 -0.9577 -11.3755 -2.3813 C.3 1 0.0000 19 H1 1.9964 -9.1176 -4.4120 H 1 0.0000 20 H2 2.9335 -8.5832 -6.7092 H 1 0.0000 21 H3 3.4318 -9.6891 -8.8666 H 1 0.0000 22 H4 3.6074 -13.4843 -6.8867 H 1 0.0000 23 H5 3.1131 -12.3811 -4.7129 H 1 0.0000 24 H6 3.9068 -11.6100 -11.0430 H 1 0.0000 25 H7 4.4227 -10.4063 -9.8388 H 1 0.0000 26 H8 2.6926 -10.7716 -10.0476 H 1 0.0000 27 H9 3.1262 -10.9357 -1.5034 H 1 0.0000 28 H10 1.4720 -12.5418 -2.3472 H 1 0.0000 29 H11 1.2996 -11.5458 -3.8131 H 1 0.0000 30 H12 0.3175 -9.7175 -2.4360 H 1 0.0000 31 H13 -1.3165 -11.0182 0.3982 H 1 0.0000 32 H14 -0.1148 -12.3098 0.6408 H 1 0.0000 33 H15 -2.1658 -12.6177 -1.0936 H 1 0.0000 34 H16 -0.5541 -13.2838 -1.4546 H 1 0.0000 35 H17 -1.7671 -10.6464 -2.3780 H 1 0.0000 36 H18 -0.9225 -11.8767 -3.3486 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_4_3 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -9.340336 @ATOM 1 C1 3.3449 -10.1990 -3.3699 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.8309 -10.6410 -4.9766 C.ar 1 0.0000 4 C3 2.1610 -11.9778 -5.2081 C.ar 1 0.0000 5 C4 1.2161 -12.8340 -5.7852 C.ar 1 0.0000 6 C5 -0.0524 -12.3553 -6.1241 C.ar 1 0.0000 7 C6 -0.3704 -11.0142 -5.8791 C.ar 1 0.0000 8 C7 0.5639 -10.1529 -5.3034 C.ar 1 0.0000 9 O1 -0.8832 -13.0917 -6.6295 0.3 1 0.0000 10 C8 -0.6205 -14.3743 -6.0797 C.3 1 0.0000 11 S1 4.5969 -9.8829 -3.2191 S.2 1 0.0000 12 N2 2.7240 -10.8690 -2.4380 N.am 1 0.0000 13 C9 3.4289 -11.2441 -1.2175 C.3 1 0.0000 14 C10 2.4803 -12.0163 -0.2986 C.3 1 0.0000 15 O2 1.1249 -11.4265 -0.3654 0.3 1 0.0000 16 C11 0.9110 -10.7651 0.8895 C.3 1 0.0000 17 C12 2.2550 -10.6802 1.5777 C.3 1 0.0000 18 C13 2.9432 -11.9268 1.0763 C.3 1 0.0000 19 H1 2.9025 -8.9439 -4.8874 H 1 0.0000 20 H2 3.1374 -12.3575 -4.9475 H 1 0.0000 21 H3 1.4647 -13.8680 -5.9703 H 1 0.0000 22 H4 -1.3510 -10.6435 -6.1404 H 1 0.0000 23 H5 0.3212 -9.1194 -5.1073 H 1 0.0000 24 H6 -1.3283 -15.0965 -6.4848 H 1 0.0000 25 H7 -0.7256 -14.3333 -4.9950 H 1 0.0000 26 H8 0.3951 -14.6777 -6.3350 H 1 0.0000 27 H9 1.7463 -11.1302 -2.5627 H 1 0.0000 28 H10 3.7772 -10.3454 -0.7087 H 1 0.0000 29 H11 4.2831 -11.8736 -1.4696 H 1 0.0000 30 H12 2.4434 -13.0606 -0.6098 H 1 0.0000 31 H13 0.2126 -11.3386 1.5005 H 1 0.0000 32 H14 0.5109 -9.7647 0.7228 H 1 0.0000 33 H15 2.1476 -10.6971 2.6623 H 1 0.0000 34 H16 2.7963 -9.7820 1.2789 H 1 0.0000 35 H17 2.6388 -12.8015 1.6500 H 1 0.0000 36 H18 4.0274 -11.8220 1.1192 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_4_4 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -8.987690 @ATOM 1 C1 3.3449 -10.1990 -3.3699 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.4165 -9.7644 -4.4476 C.ar 1 0.0000 4 C3 0.6599 -10.7475 -5.0884 C.ar 1 0.0000 5 C4 -0.7365 -10.6528 -5.0931 C.ar 1 0.0000 6 C5 -1.3708 -9.5828 -4.4561 C.ar 1 0.0000 7 C6 -0.5986 -8.6090 -3.8118 C.ar 1 0.0000 8 C7 0.7938 -8.6948 -3.8006 C.ar 1 0.0000 9 O1 -2.5870 -9.4887 -4.4553 0.3 1 0.0000 10 C8 -3.0436 -10.6196 -5.1825 C.3 1 0.0000 11 S1 4.5969 -9.8829 -3.2191 S.2 1 0.0000 12 N2 2.7240 -10.8690 -2.4380 N.am 1 0.0000 13 C9 3.1787 -10.7858 -1.0547 C.3 1 0.0000 14 C10 2.5295 -11.9042 -0.2373 C.3 1 0.0000 15 O2 1.0646 -11.8933 -0.4452 0.3 1 0.0000 16 C11 0.4874 -11.4190 0.7795 C.3 1 0.0000 17 C12 1.6156 -10.8389 1.6029 C.3 1 0.0000 18 C13 2.7853 -11.6936 1.1779 C.3 1 0.0000 19 H1 3.2293 -9.6336 -5.3040 H 1 0.0000 20 H2 1.1407 -11.5791 -5.5811 H 1 0.0000 21 H3 -1.3283 -11.4070 -5.5890 H 1 0.0000 22 H4 -1.0882 -7.7817 -3.3187 H 1 0.0000 23 H5 1.3933 -7.9493 -3.3001 H 1 0.0000 24 H6 -4.1320 -10.6093 -5.2270 H 1 0.0000 25 H7 -2.7101 -11.5308 -4.6847 H 1 0.0000 26 H8 -2.6378 -10.5891 -6.1940 H 1 0.0000 27 H9 1.9210 -11.4505 -2.6765 H 1 0.0000 28 H10 2.8968 -9.8193 -0.6374 H 1 0.0000 29 H11 4.2635 -10.8941 -1.0212 H 1 0.0000 30 H12 2.9386 -12.8658 -0.5485 H 1 0.0000 31 H13 0.0177 -12.2444 1.3162 H 1 0.0000 32 H14 -0.2577 -10.6510 0.5703 H 1 0.0000 33 H15 1.4202 -10.9391 2.6705 H 1 0.0000 34 H16 1.7835 -9.7893 1.3599 H 1 0.0000 35 H17 2.7981 -12.6391 1.7188 H 1 0.0000 36 H18 3.7301 -11.1723 1.3326 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_4_5 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -8.219763 @ATOM 1 C1 3.3449 -10.1990 -3.3699 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.4522 -9.5387 -4.3950 C.ar 1 0.0000 4 C3 0.6116 -9.8657 -5.4608 C.ar 1 0.0000 5 C4 -0.7441 -9.5227 -5.4034 C.ar 1 0.0000 6 C5 -1.2552 -8.8606 -4.2838 C.ar 1 0.0000 7 C6 -0.4009 -8.5460 -3.2202 C.ar 1 0.0000 8 C7 0.9516 -8.8844 -3.2673 C.ar 1 0.0000 9 O1 -2.4345 -8.5548 -4.2234 0.3 1 0.0000 10 C8 -2.9962 -9.0141 -5.4441 C.3 1 0.0000 11 S1 4.5969 -9.8829 -3.2191 S.2 1 0.0000 12 N2 2.7240 -10.8690 -2.4380 N.am 1 0.0000 13 C9 1.8189 -11.9538 -2.8004 C.3 1 0.0000 14 C10 1.8313 -13.0163 -1.6998 C.3 1 0.0000 15 O2 2.0930 -12.3800 -0.3899 0.3 1 0.0000 16 C11 3.4212 -12.7683 -0.0116 C.3 1 0.0000 17 C12 4.0723 -13.3657 -1.2391 C.3 1 0.0000 18 C13 2.8915 -13.9775 -1.9536 C.3 1 0.0000 19 H1 3.2012 -9.8113 -5.3455 H 1 0.0000 20 H2 0.9965 -10.3793 -6.3288 H 1 0.0000 21 H3 -1.3998 -9.7692 -6.2246 H 1 0.0000 22 H4 -0.7954 -8.0346 -2.3542 H 1 0.0000 23 H5 1.6130 -8.6491 -2.4471 H 1 0.0000 24 H6 -4.0592 -8.7773 -5.4681 H 1 0.0000 25 H7 -2.8637 -10.0938 -5.5216 H 1 0.0000 26 H8 -2.4957 -8.5259 -6.2806 H 1 0.0000 27 H9 2.8714 -10.6346 -1.4566 H 1 0.0000 28 H10 2.1444 -12.3994 -3.7402 H 1 0.0000 29 H11 0.8079 -11.5610 -2.9150 H 1 0.0000 30 H12 0.8674 -13.5256 -1.6760 H 1 0.0000 31 H13 3.3811 -13.5081 0.7890 H 1 0.0000 32 H14 3.9847 -11.8980 0.3260 H 1 0.0000 33 H15 4.8073 -14.1240 -0.9694 H 1 0.0000 34 H16 4.5483 -12.5967 -1.8481 H 1 0.0000 35 H17 2.6433 -14.9535 -1.5380 H 1 0.0000 36 H18 3.0854 -14.0749 -3.0219 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_4_6 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -7.709855 @ATOM 1 C1 3.3449 -10.1990 -3.3699 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.8450 -10.6492 -4.9875 C.ar 1 0.0000 4 C3 0.5256 -10.2270 -5.1621 C.ar 1 0.0000 5 C4 -0.4110 -11.0993 -5.7285 C.ar 1 0.0000 6 C5 -0.0273 -12.3843 -6.1215 C.ar 1 0.0000 7 C6 1.3010 -12.7903 -5.9464 C.ar 1 0.0000 8 C7 2.2423 -11.9281 -5.3837 C.ar 1 0.0000 9 O1 -0.8352 -13.1540 -6.6143 0.3 1 0.0000 10 C8 -2.0817 -12.4784 -6.5354 C.3 1 0.0000 11 S1 4.5969 -9.8829 -3.2191 S.2 1 0.0000 12 N2 2.7240 -10.8690 -2.4380 N.am 1 0.0000 13 C9 3.4648 -11.3762 -1.2885 C.3 1 0.0000 14 C10 2.5421 -12.2444 -0.4310 C.3 1 0.0000 15 O2 1.3489 -11.4665 -0.0306 0.3 1 0.0000 16 C11 1.4909 -11.2050 1.3728 C.3 1 0.0000 17 C12 2.9184 -11.5419 1.7418 C.3 1 0.0000 18 C13 3.2361 -12.6587 0.7769 C.3 1 0.0000 19 H1 2.8915 -8.9375 -4.8788 H 1 0.0000 20 H2 0.2202 -9.2354 -4.8639 H 1 0.0000 21 H3 -1.4336 -10.7815 -5.8638 H 1 0.0000 22 H4 1.5985 -13.7834 -6.2504 H 1 0.0000 23 H5 3.2691 -12.2346 -5.2521 H 1 0.0000 24 H6 -2.8641 -13.1061 -6.9605 H 1 0.0000 25 H7 -2.0243 -11.5433 -7.0936 H 1 0.0000 26 H8 -2.3137 -12.2648 -5.4918 H 1 0.0000 27 H9 1.7212 -11.0379 -2.5130 H 1 0.0000 28 H10 3.8319 -10.5390 -0.6952 H 1 0.0000 29 H11 4.3085 -11.9745 -1.6347 H 1 0.0000 30 H12 2.2355 -13.1217 -1.0015 H 1 0.0000 31 H13 0.7996 -11.8285 1.9415 H 1 0.0000 32 H14 1.2876 -10.1542 1.5811 H 1 0.0000 33 H15 2.9921 -11.8798 2.7755 H 1 0.0000 34 H16 3.5785 -10.6875 1.5894 H 1 0.0000 35 H17 2.8549 -13.6124 1.1403 H 1 0.0000 36 H18 4.3098 -12.7369 0.6054 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_4_7 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -7.592330 @ATOM 1 C1 3.3449 -10.1990 -3.3699 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 3.1749 -10.1781 -5.6149 C.ar 1 0.0000 4 C3 3.3576 -11.5270 -5.9257 C.ar 1 0.0000 5 C4 3.8726 -11.8854 -7.1768 C.ar 1 0.0000 6 C5 4.1983 -10.8992 -8.1119 C.ar 1 0.0000 7 C6 4.0027 -9.5514 -7.7878 C.ar 1 0.0000 8 C7 3.4890 -9.1838 -6.5440 C.ar 1 0.0000 9 O1 4.6498 -11.1994 -9.2046 0.3 1 0.0000 10 C8 4.9437 -9.9607 -9.8336 C.3 1 0.0000 11 S1 4.5969 -9.8829 -3.2191 S.2 1 0.0000 12 N2 2.7240 -10.8690 -2.4380 N.am 1 0.0000 13 C9 1.3214 -10.5900 -2.1515 C.3 1 0.0000 14 C10 1.0061 -10.9941 -0.7100 C.3 1 0.0000 15 O2 1.0716 -12.4661 -0.5749 0.3 1 0.0000 16 C11 -0.2806 -12.9161 -0.4104 C.3 1 0.0000 17 C12 -1.1789 -11.7545 -0.7725 C.3 1 0.0000 18 C13 -0.3393 -10.5691 -0.3613 C.3 1 0.0000 19 H1 1.8446 -9.3091 -4.3853 H 1 0.0000 20 H2 3.1066 -12.2961 -5.2109 H 1 0.0000 21 H3 4.0197 -12.9258 -7.4235 H 1 0.0000 22 H4 4.2538 -8.7884 -8.5103 H 1 0.0000 23 H5 3.3310 -8.1460 -6.2917 H 1 0.0000 24 H6 5.3563 -10.1442 -10.8250 H 1 0.0000 25 H7 5.6713 -9.4123 -9.2343 H 1 0.0000 26 H8 4.0299 -9.3729 -9.9230 H 1 0.0000 27 H9 3.2189 -11.5876 -1.9102 H 1 0.0000 28 H10 0.6912 -11.1586 -2.8350 H 1 0.0000 29 H11 1.1288 -9.5242 -2.2804 H 1 0.0000 30 H12 1.7274 -10.5299 -0.0368 H 1 0.0000 31 H13 -0.4525 -13.2142 0.6247 H 1 0.0000 32 H14 -0.4773 -13.7621 -1.0695 H 1 0.0000 33 H15 -2.1152 -11.7879 -0.2155 H 1 0.0000 34 H16 -1.3912 -11.7371 -1.8419 H 1 0.0000 35 H17 -0.4253 -10.3786 0.7079 H 1 0.0000 36 H18 -0.6241 -9.6743 -0.9149 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_4_8 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -7.225601 @ATOM 1 C1 3.3449 -10.1990 -3.3699 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.0737 -10.7340 -5.1495 C.ar 1 0.0000 4 C3 2.6748 -11.9672 -5.4094 C.ar 1 0.0000 5 C4 1.9932 -12.9222 -6.1724 C.ar 1 0.0000 6 C5 0.7161 -12.6455 -6.6679 C.ar 1 0.0000 7 C6 0.1240 -11.4071 -6.3926 C.ar 1 0.0000 8 C7 0.7946 -10.4489 -5.6323 C.ar 1 0.0000 9 O1 0.1133 -13.4692 -7.3357 0.3 1 0.0000 10 C8 0.9115 -14.6424 -7.2803 C.3 1 0.0000 11 S1 4.5969 -9.8829 -3.2191 S.2 1 0.0000 12 N2 2.7240 -10.8690 -2.4380 N.am 1 0.0000 13 C9 3.2305 -10.8555 -1.0703 C.3 1 0.0000 14 C10 2.2011 -11.4999 -0.1399 C.3 1 0.0000 15 O2 0.8499 -10.9834 -0.4507 0.3 1 0.0000 16 C11 0.4832 -10.1305 0.6430 C.3 1 0.0000 17 C12 1.7397 -9.8789 1.4463 C.3 1 0.0000 18 C13 2.5053 -11.1638 1.2410 C.3 1 0.0000 19 H1 2.7114 -8.8708 -4.7513 H 1 0.0000 20 H2 3.6599 -12.1911 -5.0289 H 1 0.0000 21 H3 2.4524 -13.8767 -6.3804 H 1 0.0000 22 H4 -0.8635 -11.1926 -6.7749 H 1 0.0000 23 H5 0.3397 -9.4948 -5.4125 H 1 0.0000 24 H6 0.4362 -15.4343 -7.8580 H 1 0.0000 25 H7 1.0150 -14.9629 -6.2430 H 1 0.0000 26 H8 1.8973 -14.4309 -7.6951 H 1 0.0000 27 H9 1.8849 -11.4018 -2.6655 H 1 0.0000 28 H10 3.4082 -9.8262 -0.7592 H 1 0.0000 29 H11 4.1646 -11.4165 -1.0228 H 1 0.0000 30 H12 2.2209 -12.5822 -0.2707 H 1 0.0000 31 H13 -0.2671 -10.6208 1.2647 H 1 0.0000 32 H14 0.0837 -9.1884 0.2665 H 1 0.0000 33 H15 1.5120 -9.7186 2.5000 H 1 0.0000 34 H16 2.2924 -9.0227 1.0583 H 1 0.0000 35 H17 2.1567 -11.9416 1.9196 H 1 0.0000 36 H18 3.5755 -11.0108 1.3811 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_4_9 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -6.471769 @ATOM 1 C1 3.3449 -10.1990 -3.3699 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.4291 -9.6515 -4.4181 C.ar 1 0.0000 4 C3 0.9285 -8.4291 -3.9656 C.ar 1 0.0000 5 C4 -0.4550 -8.2233 -3.9164 C.ar 1 0.0000 6 C5 -1.3311 -9.2337 -4.3220 C.ar 1 0.0000 7 C6 -0.8135 -10.4512 -4.7799 C.ar 1 0.0000 8 C7 0.5638 -10.6659 -4.8338 C.ar 1 0.0000 9 O1 -2.5387 -9.0666 -4.2816 0.3 1 0.0000 10 C8 -2.7108 -7.7498 -3.7787 C.3 1 0.0000 11 S1 4.5969 -9.8829 -3.2191 S.2 1 0.0000 12 N2 2.7240 -10.8690 -2.4380 N.am 1 0.0000 13 C9 3.4445 -11.8658 -1.6540 C.3 1 0.0000 14 C10 3.9899 -12.9494 -2.5861 C.3 1 0.0000 15 O2 2.8997 -13.4766 -3.4362 0.3 1 0.0000 16 C11 2.6246 -14.8025 -2.9625 C.3 1 0.0000 17 C12 3.3206 -14.9468 -1.6275 C.3 1 0.0000 18 C13 4.5234 -14.0514 -1.8027 C.3 1 0.0000 19 H1 3.2194 -9.7225 -5.3272 H 1 0.0000 20 H2 1.5974 -7.6416 -3.6526 H 1 0.0000 21 H3 -0.8498 -7.2822 -3.5649 H 1 0.0000 22 H4 -1.4902 -11.2327 -5.0941 H 1 0.0000 23 H5 0.9677 -11.6010 -5.1917 H 1 0.0000 24 H6 -3.7738 -7.5209 -3.7125 H 1 0.0000 25 H7 -2.2282 -7.0384 -4.4498 H 1 0.0000 26 H8 -2.2607 -7.6775 -2.7883 H 1 0.0000 27 H9 1.7355 -10.6959 -2.2576 H 1 0.0000 28 H10 2.7669 -12.3165 -0.9291 H 1 0.0000 29 H11 4.2724 -11.3871 -1.1296 H 1 0.0000 30 H12 4.7751 -12.5270 -3.2137 H 1 0.0000 31 H13 3.0106 -15.5395 -3.6680 H 1 0.0000 32 H14 1.5501 -14.9426 -2.8425 H 1 0.0000 33 H15 3.6195 -15.9790 -1.4451 H 1 0.0000 34 H16 2.6857 -14.6014 -0.8111 H 1 0.0000 35 H17 5.3203 -14.5644 -2.3400 H 1 0.0000 36 H18 4.8983 -13.7033 -0.8402 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A2337/0098647_4_10 36 37 0 0 0 SMALL NO_CHARGES VDW energy = -6.251984 @ATOM 1 C1 3.3449 -10.1990 -3.3699 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.4522 -9.5387 -4.3950 C.ar 1 0.0000 4 C3 1.0713 -8.2699 -3.9539 C.ar 1 0.0000 5 C4 -0.2873 -7.9421 -3.8796 C.ar 1 0.0000 6 C5 -1.2577 -8.8775 -4.2489 C.ar 1 0.0000 7 C6 -0.8595 -10.1430 -4.6958 C.ar 1 0.0000 8 C7 0.4921 -10.4793 -4.7745 C.ar 1 0.0000 9 O1 -2.4448 -8.6038 -4.1863 0.3 1 0.0000 10 C8 -3.1178 -9.8095 -4.5174 C.3 1 0.0000 11 S1 4.5969 -9.8829 -3.2191 S.2 1 0.0000 12 N2 2.7240 -10.8690 -2.4380 N.am 1 0.0000 13 C9 3.0485 -10.6377 -1.0350 C.3 1 0.0000 14 C10 2.5667 -11.8247 -0.1987 C.3 1 0.0000 15 O2 1.1404 -12.0951 -0.4846 0.3 1 0.0000 16 C11 0.4115 -11.6892 0.6824 C.3 1 0.0000 17 C12 1.3610 -10.8773 1.5349 C.3 1 0.0000 18 C13 2.6918 -11.5150 1.2159 C.3 1 0.0000 19 H1 3.2012 -9.8113 -5.3455 H 1 0.0000 20 H2 1.8135 -7.5397 -3.6689 H 1 0.0000 21 H3 -0.5900 -6.9644 -3.5367 H 1 0.0000 22 H4 -1.6090 -10.8666 -4.9819 H 1 0.0000 23 H5 0.8042 -11.4519 -5.1240 H 1 0.0000 24 H6 -4.1945 -9.6473 -4.4830 H 1 0.0000 25 H7 -2.8455 -10.5861 -3.8019 H 1 0.0000 26 H8 -2.8290 -10.1229 -5.5210 H 1 0.0000 27 H9 2.0120 -11.5540 -2.6903 H 1 0.0000 28 H10 2.5551 -9.7278 -0.6936 H 1 0.0000 29 H11 4.1281 -10.5296 -0.9243 H 1 0.0000 30 H12 3.1640 -12.7046 -0.4394 H 1 0.0000 31 H13 0.0694 -12.5661 1.2337 H 1 0.0000 32 H14 -0.4477 -11.0823 0.3958 H 1 0.0000 33 H15 1.1220 -10.9704 2.5942 H 1 0.0000 34 H16 1.3478 -9.8251 1.2492 H 1 0.0000 35 H17 2.8448 -12.4197 1.8031 H 1 0.0000 36 H18 3.5133 -10.8212 1.3945 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 1 11 2 12 1 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 14 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE Ambinter-A1661/0070781_1_1 65 68 0 0 0 SMALL NO_CHARGES VDW energy = -17.740345 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -3.4389 0.7469 3.4625 C.2 1 0.0000 3 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 4 C3 -5.1995 2.3889 3.7278 C.2 1 0.0000 5 C4 -5.8817 1.8800 2.6608 C.2 1 0.0000 6 C5 -5.1611 0.9257 1.7583 C.3 1 0.0000 7 C6 -4.5780 1.7210 0.5880 C.ar 1 0.0000 8 C7 -5.4161 2.3069 -0.3992 C.ar 1 0.0000 9 C8 -4.8822 3.0230 -1.4761 C.ar 1 0.0000 10 C9 -3.4985 3.1806 -1.5988 C.ar 1 0.0000 11 C10 -2.6529 2.6194 -0.6357 C.ar 1 0.0000 12 C11 -3.1762 1.9043 0.4433 C.ar 1 0.0000 13 N2 -2.9911 3.8389 -2.5917 N.pl3 1 0.0000 14 C12 -3.4525 5.1905 -2.8825 C.3 1 0.0000 15 C13 -3.1073 6.1107 -1.7107 C.3 1 0.0000 16 C14 -1.9571 3.2270 -3.4195 C.3 1 0.0000 17 C15 -1.7637 4.0581 -4.6897 C.3 1 0.0000 18 C16 -7.3665 2.1265 2.4840 C.2 1 0.0000 19 C17 -8.0659 2.5925 3.7586 C.3 1 0.0000 20 C18 -7.2986 3.7613 4.3467 C.3 1 0.0000 21 C19 -5.8780 3.3353 4.7101 C.3 1 0.0000 22 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 23 C20 -2.2674 -0.0497 3.9306 C.3 1 0.0000 24 C21 -3.7270 -1.0400 1.9030 C.2 1 0.0000 25 O2 -3.2983 -1.1360 0.7542 0.3 1 0.0000 26 C22 -2.5654 -2.3514 0.7353 C.3 1 0.0000 27 C23 -1.7796 -2.4530 -0.5734 C.ar 1 0.0000 28 C24 -0.5488 -1.7652 -0.7534 C.ar 1 0.0000 29 C25 0.1625 -1.8480 -1.9549 C.ar 1 0.0000 30 C26 -0.3259 -2.6228 -3.0106 C.ar 1 0.0000 31 C27 -1.5323 -3.3131 -2.8557 C.ar 1 0.0000 32 C28 -2.2485 -3.2384 -1.6609 C.ar 1 0.0000 33 O3 -3.8531 -2.0462 2.5984 O.2 1 0.0000 34 H1 -3.2253 2.4491 4.6343 H 1 0.0000 35 H2 -5.8830 0.2010 1.3819 H 1 0.0000 36 H3 -6.4861 2.1931 -0.3105 H 1 0.0000 37 H4 -5.5376 3.4555 -2.2171 H 1 0.0000 38 H5 -1.5838 2.7422 -0.7288 H 1 0.0000 39 H6 -2.5030 1.4867 1.1769 H 1 0.0000 40 H7 -4.5329 5.1818 -3.0326 H 1 0.0000 41 H8 -2.9647 5.5549 -3.7871 H 1 0.0000 42 H9 -3.4529 7.1208 -1.9280 H 1 0.0000 43 H10 -2.0277 6.1190 -1.5611 H 1 0.0000 44 H11 -3.5966 5.7455 -0.8072 H 1 0.0000 45 H12 -2.2599 2.2161 -3.6893 H 1 0.0000 46 H13 -1.0211 3.1904 -2.8626 H 1 0.0000 47 H14 -0.9909 3.6006 -5.3080 H 1 0.0000 48 H15 -1.4604 5.0705 -4.4191 H 1 0.0000 49 H16 -2.6988 4.0950 -5.2465 H 1 0.0000 50 H17 -8.0942 1.7750 4.4790 H 1 0.0000 51 H18 -9.0832 2.9053 3.5231 H 1 0.0000 52 H19 -7.8092 4.1113 5.2438 H 1 0.0000 53 H20 -7.2556 4.5676 3.6145 H 1 0.0000 54 H21 -5.9150 2.8402 5.6805 H 1 0.0000 55 H22 -5.2674 4.2352 4.7838 H 1 0.0000 56 H23 -1.8052 0.4499 4.7821 H 1 0.0000 57 H24 -1.5412 -0.1370 3.1225 H 1 0.0000 58 H25 -2.6000 -1.0438 4.2292 H 1 0.0000 59 H26 -3.2546 -3.1933 0.8105 H 1 0.0000 60 H27 -1.8733 -2.3727 1.5769 H 1 0.0000 61 H28 -0.1602 -1.1685 0.0581 H 1 0.0000 62 H29 1.0934 -1.3120 -2.0712 H 1 0.0000 63 H30 0.2156 -2.6918 -3.9419 H 1 0.0000 64 H31 -1.9123 -3.9118 -3.6713 H 1 0.0000 65 H32 -3.1737 -3.7877 -1.5635 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 1 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 13 16 1 18 16 17 1 19 5 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 4 21 1 24 18 22 2 25 2 23 1 26 1 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 24 33 2 37 3 34 1 38 6 35 1 39 8 36 1 40 9 37 1 41 11 38 1 42 12 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 17 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 20 53 1 57 21 54 1 58 21 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 26 59 1 63 26 60 1 64 28 61 1 65 29 62 1 66 30 63 1 67 31 64 1 68 32 65 1 @MOLECULE Ambinter-A1661/0070781_1_2 65 68 0 0 0 SMALL NO_CHARGES VDW energy = -16.490187 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -3.4389 0.7469 3.4625 C.2 1 0.0000 3 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 4 C3 -5.1995 2.3889 3.7278 C.2 1 0.0000 5 C4 -5.8817 1.8800 2.6608 C.2 1 0.0000 6 C5 -5.1611 0.9257 1.7583 C.3 1 0.0000 7 C6 -4.5780 1.7210 0.5880 C.ar 1 0.0000 8 C7 -3.5212 2.6519 0.7794 C.ar 1 0.0000 9 C8 -2.9969 3.3884 -0.2884 C.ar 1 0.0000 10 C9 -3.5065 3.2159 -1.5789 C.ar 1 0.0000 11 C10 -4.5419 2.2999 -1.7940 C.ar 1 0.0000 12 C11 -5.0707 1.5593 -0.7352 C.ar 1 0.0000 13 N2 -3.0321 3.8927 -2.5755 N.pl3 1 0.0000 14 C12 -1.6003 4.1490 -2.6675 C.3 1 0.0000 15 C13 -0.8744 2.8586 -3.0508 C.3 1 0.0000 16 C14 -3.9315 4.3987 -3.6069 C.3 1 0.0000 17 C15 -4.7230 5.5860 -3.0544 C.3 1 0.0000 18 C16 -7.3665 2.1265 2.4840 C.2 1 0.0000 19 C17 -8.0659 2.5925 3.7586 C.3 1 0.0000 20 C18 -7.2986 3.7613 4.3467 C.3 1 0.0000 21 C19 -5.8780 3.3353 4.7101 C.3 1 0.0000 22 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 23 C20 -2.2674 -0.0497 3.9306 C.3 1 0.0000 24 C21 -3.7270 -1.0400 1.9030 C.2 1 0.0000 25 O2 -3.4076 -1.9509 2.6652 0.3 1 0.0000 26 C22 -4.1284 -3.0843 2.2066 C.3 1 0.0000 27 C23 -5.6209 -2.7525 2.1535 C.ar 1 0.0000 28 C24 -6.2796 -2.1260 3.2462 C.ar 1 0.0000 29 C25 -7.6471 -1.8349 3.2020 C.ar 1 0.0000 30 C26 -8.3983 -2.1522 2.0670 C.ar 1 0.0000 31 C27 -7.7716 -2.7643 0.9769 C.ar 1 0.0000 32 C28 -6.4081 -3.0573 1.0103 C.ar 1 0.0000 33 O3 -3.7450 -1.2322 0.6886 O.2 1 0.0000 34 H1 -3.2253 2.4491 4.6343 H 1 0.0000 35 H2 -5.8830 0.2010 1.3819 H 1 0.0000 36 H3 -3.1193 2.7892 1.7721 H 1 0.0000 37 H4 -2.1973 4.0939 -0.1191 H 1 0.0000 38 H5 -4.9350 2.1646 -2.7910 H 1 0.0000 39 H6 -5.8648 0.8537 -0.9282 H 1 0.0000 40 H7 -1.2312 4.5018 -1.7036 H 1 0.0000 41 H8 -1.4147 4.9099 -3.4261 H 1 0.0000 42 H9 0.1959 3.0502 -3.1188 H 1 0.0000 43 H10 -1.2436 2.5065 -4.0140 H 1 0.0000 44 H11 -1.0603 2.0991 -2.2907 H 1 0.0000 45 H12 -4.6208 3.6100 -3.9055 H 1 0.0000 46 H13 -3.3493 4.7198 -4.4703 H 1 0.0000 47 H14 -5.3950 5.9640 -3.8254 H 1 0.0000 48 H15 -4.0325 6.3759 -2.7554 H 1 0.0000 49 H16 -5.3050 5.2658 -2.1915 H 1 0.0000 50 H17 -8.0942 1.7750 4.4790 H 1 0.0000 51 H18 -9.0832 2.9053 3.5231 H 1 0.0000 52 H19 -7.8092 4.1113 5.2438 H 1 0.0000 53 H20 -7.2556 4.5676 3.6145 H 1 0.0000 54 H21 -5.9150 2.8402 5.6805 H 1 0.0000 55 H22 -5.2674 4.2352 4.7838 H 1 0.0000 56 H23 -1.8052 0.4499 4.7821 H 1 0.0000 57 H24 -1.5412 -0.1370 3.1225 H 1 0.0000 58 H25 -2.6000 -1.0438 4.2292 H 1 0.0000 59 H26 -3.9668 -3.9192 2.8893 H 1 0.0000 60 H27 -3.7818 -3.3579 1.2103 H 1 0.0000 61 H28 -5.7069 -1.8718 4.1253 H 1 0.0000 62 H29 -8.1278 -1.3633 4.0468 H 1 0.0000 63 H30 -9.4544 -1.9322 2.0243 H 1 0.0000 64 H31 -8.3511 -3.0116 0.0988 H 1 0.0000 65 H32 -5.9460 -3.5230 0.1520 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 1 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 13 16 1 18 16 17 1 19 5 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 4 21 1 24 18 22 2 25 2 23 1 26 1 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 24 33 2 37 3 34 1 38 6 35 1 39 8 36 1 40 9 37 1 41 11 38 1 42 12 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 17 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 20 53 1 57 21 54 1 58 21 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 26 59 1 63 26 60 1 64 28 61 1 65 29 62 1 66 30 63 1 67 31 64 1 68 32 65 1 @MOLECULE Ambinter-A1661/0070781_1_3 65 68 0 0 0 SMALL NO_CHARGES VDW energy = -16.353382 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -3.4389 0.7469 3.4625 C.2 1 0.0000 3 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 4 C3 -5.1995 2.3889 3.7278 C.2 1 0.0000 5 C4 -5.8817 1.8800 2.6608 C.2 1 0.0000 6 C5 -5.1611 0.9257 1.7583 C.3 1 0.0000 7 C6 -4.5780 1.7210 0.5880 C.ar 1 0.0000 8 C7 -5.2645 1.8233 -0.6523 C.ar 1 0.0000 9 C8 -4.7253 2.5396 -1.7264 C.ar 1 0.0000 10 C9 -3.4889 3.1790 -1.5952 C.ar 1 0.0000 11 C10 -2.7972 3.0991 -0.3816 C.ar 1 0.0000 12 C11 -3.3277 2.3879 0.6964 C.ar 1 0.0000 13 N2 -2.9774 3.8432 -2.5819 N.pl3 1 0.0000 14 C12 -2.5925 5.2373 -2.4010 C.3 1 0.0000 15 C13 -3.7363 6.1455 -2.8544 C.3 1 0.0000 16 C14 -2.7863 3.1955 -3.8752 C.3 1 0.0000 17 C15 -1.9288 4.0914 -4.7716 C.3 1 0.0000 18 C16 -7.3665 2.1265 2.4840 C.2 1 0.0000 19 C17 -8.0659 2.5925 3.7586 C.3 1 0.0000 20 C18 -7.2986 3.7613 4.3467 C.3 1 0.0000 21 C19 -5.8780 3.3353 4.7101 C.3 1 0.0000 22 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 23 C20 -2.2674 -0.0497 3.9306 C.3 1 0.0000 24 C21 -3.7270 -1.0400 1.9030 C.2 1 0.0000 25 O2 -4.5951 -1.8957 1.7395 0.3 1 0.0000 26 C22 -3.9091 -3.1358 1.8180 C.3 1 0.0000 27 C23 -3.5858 -3.4482 3.2803 C.ar 1 0.0000 28 C24 -2.2560 -3.7187 3.7033 C.ar 1 0.0000 29 C25 -1.9631 -4.0172 5.0381 C.ar 1 0.0000 30 C26 -2.9833 -4.0489 5.9929 C.ar 1 0.0000 31 C27 -4.2991 -3.7811 5.6021 C.ar 1 0.0000 32 C28 -4.6014 -3.4806 4.2737 C.ar 1 0.0000 33 O3 -2.5578 -1.2869 1.6131 O.2 1 0.0000 34 H1 -3.2253 2.4491 4.6343 H 1 0.0000 35 H2 -5.8830 0.2010 1.3819 H 1 0.0000 36 H3 -6.2215 1.3354 -0.7615 H 1 0.0000 37 H4 -5.2620 2.6000 -2.6613 H 1 0.0000 38 H5 -1.8428 3.5944 -0.2787 H 1 0.0000 39 H6 -2.7777 2.3469 1.6246 H 1 0.0000 40 H7 -1.7023 5.4489 -2.9948 H 1 0.0000 41 H8 -2.3770 5.4217 -1.3481 H 1 0.0000 42 H9 -3.4481 7.1875 -2.7198 H 1 0.0000 43 H10 -4.6256 5.9336 -2.2609 H 1 0.0000 44 H11 -3.9499 5.9605 -3.9077 H 1 0.0000 45 H12 -3.7551 3.0319 -4.3453 H 1 0.0000 46 H13 -2.2851 2.2386 -3.7312 H 1 0.0000 47 H14 -1.7861 3.6071 -5.7380 H 1 0.0000 48 H15 -0.9585 4.2552 -4.3006 H 1 0.0000 49 H16 -2.4292 5.0478 -4.9159 H 1 0.0000 50 H17 -8.0942 1.7750 4.4790 H 1 0.0000 51 H18 -9.0832 2.9053 3.5231 H 1 0.0000 52 H19 -7.8092 4.1113 5.2438 H 1 0.0000 53 H20 -7.2556 4.5676 3.6145 H 1 0.0000 54 H21 -5.9150 2.8402 5.6805 H 1 0.0000 55 H22 -5.2674 4.2352 4.7838 H 1 0.0000 56 H23 -1.8052 0.4499 4.7821 H 1 0.0000 57 H24 -1.5412 -0.1370 3.1225 H 1 0.0000 58 H25 -2.6000 -1.0438 4.2292 H 1 0.0000 59 H26 -2.9821 -3.0757 1.2467 H 1 0.0000 60 H27 -4.5374 -3.9264 1.4083 H 1 0.0000 61 H28 -1.4602 -3.6912 2.9744 H 1 0.0000 62 H29 -0.9456 -4.2250 5.3358 H 1 0.0000 63 H30 -2.7669 -4.2793 7.0252 H 1 0.0000 64 H31 -5.0895 -3.8063 6.3387 H 1 0.0000 65 H32 -5.6247 -3.2695 3.9988 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 1 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 13 16 1 18 16 17 1 19 5 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 4 21 1 24 18 22 2 25 2 23 1 26 1 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 24 33 2 37 3 34 1 38 6 35 1 39 8 36 1 40 9 37 1 41 11 38 1 42 12 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 17 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 20 53 1 57 21 54 1 58 21 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 26 59 1 63 26 60 1 64 28 61 1 65 29 62 1 66 30 63 1 67 31 64 1 68 32 65 1 @MOLECULE Ambinter-A1661/0070781_1_4 65 68 0 0 0 SMALL NO_CHARGES VDW energy = -15.979712 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -3.4389 0.7469 3.4625 C.2 1 0.0000 3 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 4 C3 -5.1995 2.3889 3.7278 C.2 1 0.0000 5 C4 -5.8817 1.8800 2.6608 C.2 1 0.0000 6 C5 -5.1611 0.9257 1.7583 C.3 1 0.0000 7 C6 -4.5780 1.7210 0.5880 C.ar 1 0.0000 8 C7 -3.4158 2.5240 0.7450 C.ar 1 0.0000 9 C8 -2.8903 3.2612 -0.3217 C.ar 1 0.0000 10 C9 -3.5040 3.2166 -1.5771 C.ar 1 0.0000 11 C10 -4.6450 2.4276 -1.7587 C.ar 1 0.0000 12 C11 -5.1761 1.6872 -0.7007 C.ar 1 0.0000 13 N2 -3.0295 3.8957 -2.5722 N.pl3 1 0.0000 14 C12 -1.5894 3.9697 -2.7839 C.3 1 0.0000 15 C13 -1.1538 2.8467 -3.7264 C.3 1 0.0000 16 C14 -3.9371 4.5870 -3.4816 C.3 1 0.0000 17 C15 -4.9505 5.3976 -2.6710 C.3 1 0.0000 18 C16 -7.3665 2.1265 2.4840 C.2 1 0.0000 19 C17 -8.0659 2.5925 3.7586 C.3 1 0.0000 20 C18 -7.2986 3.7613 4.3467 C.3 1 0.0000 21 C19 -5.8780 3.3353 4.7101 C.3 1 0.0000 22 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 23 C20 -2.2674 -0.0497 3.9306 C.3 1 0.0000 24 C21 -3.7270 -1.0400 1.9030 C.2 1 0.0000 25 O2 -3.8849 -1.2770 0.7065 0.3 1 0.0000 26 C22 -4.0706 -2.6821 0.6310 C.3 1 0.0000 27 C23 -4.3532 -3.0823 -0.8183 C.ar 1 0.0000 28 C24 -3.5724 -2.5751 -1.8923 C.ar 1 0.0000 29 C25 -3.8398 -2.9311 -3.2183 C.ar 1 0.0000 30 C26 -4.8874 -3.8074 -3.5147 C.ar 1 0.0000 31 C27 -5.6667 -4.3239 -2.4746 C.ar 1 0.0000 32 C28 -5.4072 -3.9764 -1.1487 C.ar 1 0.0000 33 O3 -3.2669 -1.9052 2.6458 O.2 1 0.0000 34 H1 -3.2253 2.4491 4.6343 H 1 0.0000 35 H2 -5.8830 0.2010 1.3819 H 1 0.0000 36 H3 -2.9334 2.5618 1.7102 H 1 0.0000 37 H4 -2.0091 3.8685 -0.1785 H 1 0.0000 38 H5 -5.1188 2.3910 -2.7287 H 1 0.0000 39 H6 -6.0535 1.0806 -0.8680 H 1 0.0000 40 H7 -1.0750 3.8628 -1.8280 H 1 0.0000 41 H8 -1.3354 4.9339 -3.2252 H 1 0.0000 42 H9 -0.0771 2.9018 -3.8839 H 1 0.0000 43 H10 -1.6680 2.9540 -4.6814 H 1 0.0000 44 H11 -1.4076 1.8832 -3.2832 H 1 0.0000 45 H12 -4.4632 3.8557 -4.0939 H 1 0.0000 46 H13 -3.3661 5.2567 -4.1243 H 1 0.0000 47 H14 -5.6286 5.9142 -3.3509 H 1 0.0000 48 H15 -4.4234 6.1300 -2.0579 H 1 0.0000 49 H16 -5.5214 4.7288 -2.0285 H 1 0.0000 50 H17 -8.0942 1.7750 4.4790 H 1 0.0000 51 H18 -9.0832 2.9053 3.5231 H 1 0.0000 52 H19 -7.8092 4.1113 5.2438 H 1 0.0000 53 H20 -7.2556 4.5676 3.6145 H 1 0.0000 54 H21 -5.9150 2.8402 5.6805 H 1 0.0000 55 H22 -5.2674 4.2352 4.7838 H 1 0.0000 56 H23 -1.8052 0.4499 4.7821 H 1 0.0000 57 H24 -1.5412 -0.1370 3.1225 H 1 0.0000 58 H25 -2.6000 -1.0438 4.2292 H 1 0.0000 59 H26 -4.9144 -2.9720 1.2582 H 1 0.0000 60 H27 -3.1698 -3.1879 0.9781 H 1 0.0000 61 H28 -2.7574 -1.9019 -1.6732 H 1 0.0000 62 H29 -3.2364 -2.5288 -4.0191 H 1 0.0000 63 H30 -5.1018 -4.0870 -4.5352 H 1 0.0000 64 H31 -6.4780 -5.0006 -2.7018 H 1 0.0000 65 H32 -6.0186 -4.3954 -0.3626 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 1 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 13 16 1 18 16 17 1 19 5 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 4 21 1 24 18 22 2 25 2 23 1 26 1 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 24 33 2 37 3 34 1 38 6 35 1 39 8 36 1 40 9 37 1 41 11 38 1 42 12 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 17 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 20 53 1 57 21 54 1 58 21 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 26 59 1 63 26 60 1 64 28 61 1 65 29 62 1 66 30 63 1 67 31 64 1 68 32 65 1 @MOLECULE Ambinter-A1661/0070781_1_5 65 68 0 0 0 SMALL NO_CHARGES VDW energy = -15.724533 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -3.4389 0.7469 3.4625 C.2 1 0.0000 3 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 4 C3 -5.1995 2.3889 3.7278 C.2 1 0.0000 5 C4 -5.8817 1.8800 2.6608 C.2 1 0.0000 6 C5 -5.1611 0.9257 1.7583 C.3 1 0.0000 7 C6 -4.5780 1.7210 0.5880 C.ar 1 0.0000 8 C7 -4.8172 1.3376 -0.7596 C.ar 1 0.0000 9 C8 -4.2734 2.0571 -1.8291 C.ar 1 0.0000 10 C9 -3.4795 3.1824 -1.5881 C.ar 1 0.0000 11 C10 -3.2356 3.5843 -0.2704 C.ar 1 0.0000 12 C11 -3.7750 2.8735 0.8035 C.ar 1 0.0000 13 N2 -2.9682 3.8560 -2.5686 N.pl3 1 0.0000 14 C12 -1.7473 4.6259 -2.3662 C.3 1 0.0000 15 C13 -0.6018 3.6800 -2.0027 C.3 1 0.0000 16 C14 -3.6146 3.8439 -3.8765 C.3 1 0.0000 17 C15 -2.9209 2.8206 -4.7781 C.3 1 0.0000 18 C16 -7.3665 2.1265 2.4840 C.2 1 0.0000 19 C17 -8.0659 2.5925 3.7586 C.3 1 0.0000 20 C18 -7.2986 3.7613 4.3467 C.3 1 0.0000 21 C19 -5.8780 3.3353 4.7101 C.3 1 0.0000 22 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 23 C20 -2.2674 -0.0497 3.9306 C.3 1 0.0000 24 C21 -3.7270 -1.0400 1.9030 C.2 1 0.0000 25 O2 -2.5442 -1.3324 1.7348 0.3 1 0.0000 26 C22 -2.5424 -2.7296 1.4853 C.3 1 0.0000 27 C23 -1.1022 -3.2144 1.3084 C.ar 1 0.0000 28 C24 -0.4372 -3.1187 0.0558 C.ar 1 0.0000 29 C25 0.8750 -3.5742 -0.1085 C.ar 1 0.0000 30 C26 1.5670 -4.1322 0.9699 C.ar 1 0.0000 31 C27 0.9358 -4.2325 2.2138 C.ar 1 0.0000 32 C28 -0.3720 -3.7797 2.3886 C.ar 1 0.0000 33 O3 -4.6071 -1.8503 1.6189 O.2 1 0.0000 34 H1 -3.2253 2.4491 4.6343 H 1 0.0000 35 H2 -5.8830 0.2010 1.3819 H 1 0.0000 36 H3 -5.4320 0.4717 -0.9551 H 1 0.0000 37 H4 -4.4643 1.7449 -2.8449 H 1 0.0000 38 H5 -2.6238 4.4546 -0.0833 H 1 0.0000 39 H6 -3.5777 3.2078 1.8111 H 1 0.0000 40 H7 -1.8986 5.3420 -1.5575 H 1 0.0000 41 H8 -1.4992 5.1624 -3.2825 H 1 0.0000 42 H9 0.3105 4.2557 -1.8508 H 1 0.0000 43 H10 -0.4511 2.9646 -2.8112 H 1 0.0000 44 H11 -0.8511 3.1449 -1.0858 H 1 0.0000 45 H12 -3.5412 4.8333 -4.3263 H 1 0.0000 46 H13 -4.6640 3.5739 -3.7600 H 1 0.0000 47 H14 -3.4043 2.8117 -5.7554 H 1 0.0000 48 H15 -2.9947 1.8298 -4.3274 H 1 0.0000 49 H16 -1.8722 3.0899 -4.8948 H 1 0.0000 50 H17 -8.0942 1.7750 4.4790 H 1 0.0000 51 H18 -9.0832 2.9053 3.5231 H 1 0.0000 52 H19 -7.8092 4.1113 5.2438 H 1 0.0000 53 H20 -7.2556 4.5676 3.6145 H 1 0.0000 54 H21 -5.9150 2.8402 5.6805 H 1 0.0000 55 H22 -5.2674 4.2352 4.7838 H 1 0.0000 56 H23 -1.8052 0.4499 4.7821 H 1 0.0000 57 H24 -1.5412 -0.1370 3.1225 H 1 0.0000 58 H25 -2.6000 -1.0438 4.2292 H 1 0.0000 59 H26 -3.1092 -2.9380 0.5772 H 1 0.0000 60 H27 -3.0000 -3.2505 2.3262 H 1 0.0000 61 H28 -0.9613 -2.6840 -0.7820 H 1 0.0000 62 H29 1.3587 -3.4963 -1.0715 H 1 0.0000 63 H30 2.5797 -4.4874 0.8523 H 1 0.0000 64 H31 1.4688 -4.6648 3.0487 H 1 0.0000 65 H32 -0.8345 -3.8609 3.3616 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 1 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 13 16 1 18 16 17 1 19 5 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 4 21 1 24 18 22 2 25 2 23 1 26 1 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 24 33 2 37 3 34 1 38 6 35 1 39 8 36 1 40 9 37 1 41 11 38 1 42 12 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 17 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 20 53 1 57 21 54 1 58 21 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 26 59 1 63 26 60 1 64 28 61 1 65 29 62 1 66 30 63 1 67 31 64 1 68 32 65 1 @MOLECULE Ambinter-A1661/0070781_1_6 65 68 0 0 0 SMALL NO_CHARGES VDW energy = -14.891390 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -3.4389 0.7469 3.4625 C.2 1 0.0000 3 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 4 C3 -5.1995 2.3889 3.7278 C.2 1 0.0000 5 C4 -5.8817 1.8800 2.6608 C.2 1 0.0000 6 C5 -5.1611 0.9257 1.7583 C.3 1 0.0000 7 C6 -4.5780 1.7210 0.5880 C.ar 1 0.0000 8 C7 -5.2928 1.8759 -0.6307 C.ar 1 0.0000 9 C8 -4.7542 2.5920 -1.7051 C.ar 1 0.0000 10 C9 -3.4899 3.1790 -1.5957 C.ar 1 0.0000 11 C10 -2.7698 3.0468 -0.4035 C.ar 1 0.0000 12 C11 -3.2994 2.3353 0.6747 C.ar 1 0.0000 13 N2 -2.9787 3.8424 -2.5831 N.pl3 1 0.0000 14 C12 -3.1772 3.3820 -3.9516 C.3 1 0.0000 15 C13 -2.3847 2.0934 -4.1765 C.3 1 0.0000 16 C14 -2.2038 5.0514 -2.3253 C.3 1 0.0000 17 C15 -3.1543 6.2376 -2.1490 C.3 1 0.0000 18 C16 -7.3665 2.1265 2.4840 C.2 1 0.0000 19 C17 -8.0659 2.5925 3.7586 C.3 1 0.0000 20 C18 -7.2986 3.7613 4.3467 C.3 1 0.0000 21 C19 -5.8780 3.3353 4.7101 C.3 1 0.0000 22 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 23 C20 -2.2674 -0.0497 3.9306 C.3 1 0.0000 24 C21 -3.7270 -1.0400 1.9030 C.2 1 0.0000 25 O2 -3.7447 -1.2311 0.6881 0.3 1 0.0000 26 C22 -4.2190 -2.5596 0.5314 C.3 1 0.0000 27 C23 -5.7464 -2.5696 0.6182 C.ar 1 0.0000 28 C24 -6.4166 -2.7609 1.8570 C.ar 1 0.0000 29 C25 -7.8131 -2.7831 1.9334 C.ar 1 0.0000 30 C26 -8.5843 -2.6087 0.7809 C.ar 1 0.0000 31 C27 -7.9480 -2.4135 -0.4490 C.ar 1 0.0000 32 C28 -6.5559 -2.3881 -0.5357 C.ar 1 0.0000 33 O3 -3.4070 -1.9511 2.6642 O.2 1 0.0000 34 H1 -3.2253 2.4491 4.6343 H 1 0.0000 35 H2 -5.8830 0.2010 1.3819 H 1 0.0000 36 H3 -6.2713 1.4288 -0.7229 H 1 0.0000 37 H4 -5.3129 2.6928 -2.6235 H 1 0.0000 38 H5 -1.7937 3.5015 -0.3174 H 1 0.0000 39 H6 -2.7269 2.2534 1.5865 H 1 0.0000 40 H7 -2.8316 4.1480 -4.6470 H 1 0.0000 41 H8 -4.2373 3.1914 -4.1214 H 1 0.0000 42 H9 -2.5326 1.7498 -5.1998 H 1 0.0000 43 H10 -2.7304 1.3283 -3.4814 H 1 0.0000 44 H11 -1.3248 2.2859 -4.0073 H 1 0.0000 45 H12 -1.5379 5.2414 -3.1661 H 1 0.0000 46 H13 -1.6155 4.9186 -1.4176 H 1 0.0000 47 H14 -2.5749 7.1409 -1.9562 H 1 0.0000 48 H15 -3.8211 6.0471 -1.3068 H 1 0.0000 49 H16 -3.7425 6.3707 -3.0557 H 1 0.0000 50 H17 -8.0942 1.7750 4.4790 H 1 0.0000 51 H18 -9.0832 2.9053 3.5231 H 1 0.0000 52 H19 -7.8092 4.1113 5.2438 H 1 0.0000 53 H20 -7.2556 4.5676 3.6145 H 1 0.0000 54 H21 -5.9150 2.8402 5.6805 H 1 0.0000 55 H22 -5.2674 4.2352 4.7838 H 1 0.0000 56 H23 -1.8052 0.4499 4.7821 H 1 0.0000 57 H24 -1.5412 -0.1370 3.1225 H 1 0.0000 58 H25 -2.6000 -1.0438 4.2292 H 1 0.0000 59 H26 -3.8071 -3.1888 1.3212 H 1 0.0000 60 H27 -3.9081 -2.9454 -0.4392 H 1 0.0000 61 H28 -5.8298 -2.8909 2.7537 H 1 0.0000 62 H29 -8.3009 -2.9356 2.8852 H 1 0.0000 63 H30 -9.6627 -2.6253 0.8301 H 1 0.0000 64 H31 -8.5426 -2.2798 -1.3415 H 1 0.0000 65 H32 -6.0885 -2.2276 -1.4964 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 1 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 13 16 1 18 16 17 1 19 5 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 4 21 1 24 18 22 2 25 2 23 1 26 1 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 24 33 2 37 3 34 1 38 6 35 1 39 8 36 1 40 9 37 1 41 11 38 1 42 12 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 17 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 20 53 1 57 21 54 1 58 21 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 26 59 1 63 26 60 1 64 28 61 1 65 29 62 1 66 30 63 1 67 31 64 1 68 32 65 1 @MOLECULE Ambinter-A1661/0070781_1_7 65 68 0 0 0 SMALL NO_CHARGES VDW energy = -14.840616 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -3.4389 0.7469 3.4625 C.2 1 0.0000 3 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 4 C3 -5.1995 2.3889 3.7278 C.2 1 0.0000 5 C4 -5.8817 1.8800 2.6608 C.2 1 0.0000 6 C5 -5.1611 0.9257 1.7583 C.3 1 0.0000 7 C6 -4.5780 1.7210 0.5880 C.ar 1 0.0000 8 C7 -5.3878 2.1273 -0.5072 C.ar 1 0.0000 9 C8 -4.8519 2.8431 -1.5831 C.ar 1 0.0000 10 C9 -3.4949 3.1795 -1.5978 C.ar 1 0.0000 11 C10 -2.6787 2.7973 -0.5277 C.ar 1 0.0000 12 C11 -3.2045 2.0840 0.5512 C.ar 1 0.0000 13 N2 -2.9856 3.8397 -2.5884 N.pl3 1 0.0000 14 C12 -1.7032 3.4362 -3.1512 C.3 1 0.0000 15 C13 -1.8762 2.1332 -3.9331 C.3 1 0.0000 16 C14 -3.6962 4.9878 -3.1413 C.3 1 0.0000 17 C15 -3.1426 6.2743 -2.5249 C.3 1 0.0000 18 C16 -7.3665 2.1265 2.4840 C.2 1 0.0000 19 C17 -8.0659 2.5925 3.7586 C.3 1 0.0000 20 C18 -7.2986 3.7613 4.3467 C.3 1 0.0000 21 C19 -5.8780 3.3353 4.7101 C.3 1 0.0000 22 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 23 C20 -2.2674 -0.0497 3.9306 C.3 1 0.0000 24 C21 -3.7270 -1.0400 1.9030 C.2 1 0.0000 25 O2 -3.9360 -1.2959 0.7183 0.3 1 0.0000 26 C22 -3.2668 -2.5254 0.4837 C.3 1 0.0000 27 C23 -3.4632 -2.9428 -0.9750 C.ar 1 0.0000 28 C24 -4.4616 -3.8832 -1.3482 C.ar 1 0.0000 29 C25 -4.6317 -4.2743 -2.6804 C.ar 1 0.0000 30 C26 -3.8184 -3.7365 -3.6816 C.ar 1 0.0000 31 C27 -2.8323 -2.8055 -3.3400 C.ar 1 0.0000 32 C28 -2.6556 -2.4076 -2.0146 C.ar 1 0.0000 33 O3 -3.2158 -1.8864 2.6340 O.2 1 0.0000 34 H1 -3.2253 2.4491 4.6343 H 1 0.0000 35 H2 -5.8830 0.2010 1.3819 H 1 0.0000 36 H3 -6.4375 1.8747 -0.5027 H 1 0.0000 37 H4 -5.4846 3.1373 -2.4070 H 1 0.0000 38 H5 -1.6305 3.0584 -0.5373 H 1 0.0000 39 H6 -2.5553 1.8065 1.3682 H 1 0.0000 40 H7 -0.9837 3.2845 -2.3455 H 1 0.0000 41 H8 -1.3377 4.2160 -3.8201 H 1 0.0000 42 H9 -0.9173 1.8314 -4.3531 H 1 0.0000 43 H10 -2.5952 2.2853 -4.7380 H 1 0.0000 44 H11 -2.2408 1.3543 -3.2626 H 1 0.0000 45 H12 -4.7575 4.9022 -2.9115 H 1 0.0000 46 H13 -3.5585 5.0136 -4.2220 H 1 0.0000 47 H14 -3.6737 7.1321 -2.9383 H 1 0.0000 48 H15 -2.0796 6.3598 -2.7552 H 1 0.0000 49 H16 -3.2799 6.2490 -1.4449 H 1 0.0000 50 H17 -8.0942 1.7750 4.4790 H 1 0.0000 51 H18 -9.0832 2.9053 3.5231 H 1 0.0000 52 H19 -7.8092 4.1113 5.2438 H 1 0.0000 53 H20 -7.2556 4.5676 3.6145 H 1 0.0000 54 H21 -5.9150 2.8402 5.6805 H 1 0.0000 55 H22 -5.2674 4.2352 4.7838 H 1 0.0000 56 H23 -1.8052 0.4499 4.7821 H 1 0.0000 57 H24 -1.5412 -0.1370 3.1225 H 1 0.0000 58 H25 -2.6000 -1.0438 4.2292 H 1 0.0000 59 H26 -3.6775 -3.2942 1.1391 H 1 0.0000 60 H27 -2.2028 -2.4056 0.6868 H 1 0.0000 61 H28 -5.0987 -4.3001 -0.5828 H 1 0.0000 62 H29 -5.3937 -4.9949 -2.9400 H 1 0.0000 63 H30 -3.9417 -4.0331 -4.7123 H 1 0.0000 64 H31 -2.2015 -2.3894 -4.1126 H 1 0.0000 65 H32 -1.8922 -1.6807 -1.7778 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 1 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 13 16 1 18 16 17 1 19 5 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 4 21 1 24 18 22 2 25 2 23 1 26 1 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 24 33 2 37 3 34 1 38 6 35 1 39 8 36 1 40 9 37 1 41 11 38 1 42 12 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 17 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 20 53 1 57 21 54 1 58 21 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 26 59 1 63 26 60 1 64 28 61 1 65 29 62 1 66 30 63 1 67 31 64 1 68 32 65 1 @MOLECULE Ambinter-A1661/0070781_1_8 65 68 0 0 0 SMALL NO_CHARGES VDW energy = -14.669353 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -3.4389 0.7469 3.4625 C.2 1 0.0000 3 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 4 C3 -5.1995 2.3889 3.7278 C.2 1 0.0000 5 C4 -5.8817 1.8800 2.6608 C.2 1 0.0000 6 C5 -5.1611 0.9257 1.7583 C.3 1 0.0000 7 C6 -4.5780 1.7210 0.5880 C.ar 1 0.0000 8 C7 -3.5212 2.6519 0.7794 C.ar 1 0.0000 9 C8 -2.9969 3.3884 -0.2884 C.ar 1 0.0000 10 C9 -3.5065 3.2159 -1.5789 C.ar 1 0.0000 11 C10 -4.5419 2.2999 -1.7940 C.ar 1 0.0000 12 C11 -5.0707 1.5593 -0.7352 C.ar 1 0.0000 13 N2 -3.0321 3.8927 -2.5755 N.pl3 1 0.0000 14 C12 -3.9370 4.4732 -3.5596 C.3 1 0.0000 15 C13 -4.6609 5.6711 -2.9432 C.3 1 0.0000 16 C14 -1.5910 4.0743 -2.7131 C.3 1 0.0000 17 C15 -1.0361 3.0280 -3.6819 C.3 1 0.0000 18 C16 -7.3665 2.1265 2.4840 C.2 1 0.0000 19 C17 -8.0659 2.5925 3.7586 C.3 1 0.0000 20 C18 -7.2986 3.7613 4.3467 C.3 1 0.0000 21 C19 -5.8780 3.3353 4.7101 C.3 1 0.0000 22 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 23 C20 -2.2674 -0.0497 3.9306 C.3 1 0.0000 24 C21 -3.7270 -1.0400 1.9030 C.2 1 0.0000 25 O2 -4.5152 -1.6424 1.1759 0.3 1 0.0000 26 C22 -3.7666 -2.7200 0.6347 C.3 1 0.0000 27 C23 -4.6446 -3.5158 -0.3329 C.ar 1 0.0000 28 C24 -5.8130 -4.1917 0.1123 C.ar 1 0.0000 29 C25 -6.6080 -4.9301 -0.7705 C.ar 1 0.0000 30 C26 -6.2681 -5.0123 -2.1237 C.ar 1 0.0000 31 C27 -5.1259 -4.3515 -2.5868 C.ar 1 0.0000 32 C28 -4.3273 -3.6112 -1.7149 C.ar 1 0.0000 33 O3 -2.6374 -1.5400 2.1763 O.2 1 0.0000 34 H1 -3.2253 2.4491 4.6343 H 1 0.0000 35 H2 -5.8830 0.2010 1.3819 H 1 0.0000 36 H3 -3.1193 2.7892 1.7721 H 1 0.0000 37 H4 -2.1973 4.0939 -0.1191 H 1 0.0000 38 H5 -4.9350 2.1646 -2.7910 H 1 0.0000 39 H6 -5.8648 0.8537 -0.9282 H 1 0.0000 40 H7 -4.6684 3.7247 -3.8673 H 1 0.0000 41 H8 -3.3671 4.8008 -4.4296 H 1 0.0000 42 H9 -5.3379 6.1043 -3.6788 H 1 0.0000 43 H10 -3.9296 6.4186 -2.6359 H 1 0.0000 44 H11 -5.2311 5.3416 -2.0740 H 1 0.0000 45 H12 -1.1162 3.9563 -1.7399 H 1 0.0000 46 H13 -1.3864 5.0725 -3.0994 H 1 0.0000 47 H14 0.0409 3.1640 -3.7846 H 1 0.0000 48 H15 -1.5117 3.1464 -4.6566 H 1 0.0000 49 H16 -1.2403 2.0302 -3.2964 H 1 0.0000 50 H17 -8.0942 1.7750 4.4790 H 1 0.0000 51 H18 -9.0832 2.9053 3.5231 H 1 0.0000 52 H19 -7.8092 4.1113 5.2438 H 1 0.0000 53 H20 -7.2556 4.5676 3.6145 H 1 0.0000 54 H21 -5.9150 2.8402 5.6805 H 1 0.0000 55 H22 -5.2674 4.2352 4.7838 H 1 0.0000 56 H23 -1.8052 0.4499 4.7821 H 1 0.0000 57 H24 -1.5412 -0.1370 3.1225 H 1 0.0000 58 H25 -2.6000 -1.0438 4.2292 H 1 0.0000 59 H26 -3.4327 -3.3729 1.4418 H 1 0.0000 60 H27 -2.9000 -2.3299 0.1013 H 1 0.0000 61 H28 -6.0872 -4.1297 1.1547 H 1 0.0000 62 H29 -7.4888 -5.4404 -0.4085 H 1 0.0000 63 H30 -6.8750 -5.5806 -2.8122 H 1 0.0000 64 H31 -4.8606 -4.4150 -3.6326 H 1 0.0000 65 H32 -3.4546 -3.1032 -2.0990 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 1 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 13 16 1 18 16 17 1 19 5 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 4 21 1 24 18 22 2 25 2 23 1 26 1 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 24 33 2 37 3 34 1 38 6 35 1 39 8 36 1 40 9 37 1 41 11 38 1 42 12 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 17 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 20 53 1 57 21 54 1 58 21 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 26 59 1 63 26 60 1 64 28 61 1 65 29 62 1 66 30 63 1 67 31 64 1 68 32 65 1 @MOLECULE Ambinter-A1661/0070781_1_9 65 68 0 0 0 SMALL NO_CHARGES VDW energy = -14.655770 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -3.4389 0.7469 3.4625 C.2 1 0.0000 3 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 4 C3 -5.1995 2.3889 3.7278 C.2 1 0.0000 5 C4 -5.8817 1.8800 2.6608 C.2 1 0.0000 6 C5 -5.1611 0.9257 1.7583 C.3 1 0.0000 7 C6 -4.5780 1.7210 0.5880 C.ar 1 0.0000 8 C7 -3.4534 2.5731 0.7596 C.ar 1 0.0000 9 C8 -2.9284 3.3100 -0.3075 C.ar 1 0.0000 10 C9 -3.5050 3.2164 -1.5778 C.ar 1 0.0000 11 C10 -4.6083 2.3786 -1.7736 C.ar 1 0.0000 12 C11 -5.1385 1.6382 -0.7153 C.ar 1 0.0000 13 N2 -3.0305 3.8947 -2.5734 N.pl3 1 0.0000 14 C12 -1.5916 3.9502 -2.7984 C.3 1 0.0000 15 C13 -1.1424 2.6919 -3.5425 C.3 1 0.0000 16 C14 -3.9371 4.6034 -3.4704 C.3 1 0.0000 17 C15 -3.2344 5.8421 -4.0301 C.3 1 0.0000 18 C16 -7.3665 2.1265 2.4840 C.2 1 0.0000 19 C17 -8.0659 2.5925 3.7586 C.3 1 0.0000 20 C18 -7.2986 3.7613 4.3467 C.3 1 0.0000 21 C19 -5.8780 3.3353 4.7101 C.3 1 0.0000 22 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 23 C20 -2.2674 -0.0497 3.9306 C.3 1 0.0000 24 C21 -3.7270 -1.0400 1.9030 C.2 1 0.0000 25 O2 -3.7447 -1.2311 0.6881 0.3 1 0.0000 26 C22 -3.1494 -2.5068 0.5075 C.3 1 0.0000 27 C23 -3.1424 -2.8605 -0.9809 C.ar 1 0.0000 28 C24 -2.3006 -2.1777 -1.9004 C.ar 1 0.0000 29 C25 -2.3045 -2.4926 -3.2632 C.ar 1 0.0000 30 C26 -3.1408 -3.5007 -3.7507 C.ar 1 0.0000 31 C27 -3.9744 -4.1905 -2.8647 C.ar 1 0.0000 32 C28 -3.9769 -3.8852 -1.5035 C.ar 1 0.0000 33 O3 -3.4070 -1.9511 2.6642 O.2 1 0.0000 34 H1 -3.2253 2.4491 4.6343 H 1 0.0000 35 H2 -5.8830 0.2010 1.3819 H 1 0.0000 36 H3 -2.9997 2.6490 1.7364 H 1 0.0000 37 H4 -2.0764 3.9550 -0.1532 H 1 0.0000 38 H5 -5.0532 2.3042 -2.7551 H 1 0.0000 39 H6 -5.9861 0.9936 -0.8936 H 1 0.0000 40 H7 -1.0754 4.0099 -1.8393 H 1 0.0000 41 H8 -1.3500 4.8309 -3.3942 H 1 0.0000 42 H9 -0.0666 2.7333 -3.7098 H 1 0.0000 43 H10 -1.6584 2.6328 -4.5007 H 1 0.0000 44 H11 -1.3837 1.8122 -2.9449 H 1 0.0000 45 H12 -4.8267 4.9077 -2.9205 H 1 0.0000 46 H13 -4.2233 3.9457 -4.2908 H 1 0.0000 47 H14 -3.9121 6.3714 -4.7005 H 1 0.0000 48 H15 -2.3435 5.5370 -4.5809 H 1 0.0000 49 H16 -2.9481 6.4997 -3.2107 H 1 0.0000 50 H17 -8.0942 1.7750 4.4790 H 1 0.0000 51 H18 -9.0832 2.9053 3.5231 H 1 0.0000 52 H19 -7.8092 4.1113 5.2438 H 1 0.0000 53 H20 -7.2556 4.5676 3.6145 H 1 0.0000 54 H21 -5.9150 2.8402 5.6805 H 1 0.0000 55 H22 -5.2674 4.2352 4.7838 H 1 0.0000 56 H23 -1.8052 0.4499 4.7821 H 1 0.0000 57 H24 -1.5412 -0.1370 3.1225 H 1 0.0000 58 H25 -2.6000 -1.0438 4.2292 H 1 0.0000 59 H26 -3.7214 -3.2564 1.0555 H 1 0.0000 60 H27 -2.1256 -2.4873 0.8807 H 1 0.0000 61 H28 -1.6469 -1.4011 -1.5327 H 1 0.0000 62 H29 -1.6600 -1.9564 -3.9447 H 1 0.0000 63 H30 -3.1513 -3.7500 -4.8011 H 1 0.0000 64 H31 -4.6228 -4.9695 -3.2399 H 1 0.0000 65 H32 -4.6243 -4.4382 -0.8385 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 1 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 13 16 1 18 16 17 1 19 5 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 4 21 1 24 18 22 2 25 2 23 1 26 1 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 24 33 2 37 3 34 1 38 6 35 1 39 8 36 1 40 9 37 1 41 11 38 1 42 12 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 17 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 20 53 1 57 21 54 1 58 21 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 26 59 1 63 26 60 1 64 28 61 1 65 29 62 1 66 30 63 1 67 31 64 1 68 32 65 1 @MOLECULE Ambinter-A1661/0070781_1_10 65 68 0 0 0 SMALL NO_CHARGES VDW energy = -14.570284 @ATOM 1 C1 -4.0633 0.1885 2.4076 C.2 1 0.0000 2 C2 -3.4389 0.7469 3.4625 C.2 1 0.0000 3 N1 -3.8749 1.9575 4.0373 N.pl3 1 0.0000 4 C3 -5.1995 2.3889 3.7278 C.2 1 0.0000 5 C4 -5.8817 1.8800 2.6608 C.2 1 0.0000 6 C5 -5.1611 0.9257 1.7583 C.3 1 0.0000 7 C6 -4.5780 1.7210 0.5880 C.ar 1 0.0000 8 C7 -4.0951 1.0716 -0.5805 C.ar 1 0.0000 9 C8 -3.5502 1.7979 -1.6449 C.ar 1 0.0000 10 C9 -3.4746 3.1924 -1.5789 C.ar 1 0.0000 11 C10 -3.9502 3.8552 -0.4423 C.ar 1 0.0000 12 C11 -4.4970 3.1394 0.6244 C.ar 1 0.0000 13 N2 -2.9705 3.8766 -2.5558 N.pl3 1 0.0000 14 C12 -3.4550 3.6727 -3.9152 C.3 1 0.0000 15 C13 -4.6400 4.6026 -4.1796 C.3 1 0.0000 16 C14 -1.9173 4.8520 -2.2953 C.3 1 0.0000 17 C15 -0.5806 4.1260 -2.1290 C.3 1 0.0000 18 C16 -7.3665 2.1265 2.4840 C.2 1 0.0000 19 C17 -8.0659 2.5925 3.7586 C.3 1 0.0000 20 C18 -7.2986 3.7613 4.3467 C.3 1 0.0000 21 C19 -5.8780 3.3353 4.7101 C.3 1 0.0000 22 O1 -8.0402 1.9990 1.4749 O.2 1 0.0000 23 C20 -2.2674 -0.0497 3.9306 C.3 1 0.0000 24 C21 -3.7270 -1.0400 1.9030 C.2 1 0.0000 25 O2 -4.5913 -1.7543 1.3976 0.3 1 0.0000 26 C22 -4.1787 -3.0837 1.6750 C.3 1 0.0000 27 C23 -4.3786 -3.3800 3.1625 C.ar 1 0.0000 28 C24 -5.4724 -2.8323 3.8863 C.ar 1 0.0000 29 C25 -5.6471 -3.0930 5.2494 C.ar 1 0.0000 30 C26 -4.7428 -3.9119 5.9313 C.ar 1 0.0000 31 C27 -3.6613 -4.4668 5.2396 C.ar 1 0.0000 32 C28 -3.4791 -4.2142 3.8798 C.ar 1 0.0000 33 O3 -2.5614 -1.4283 1.9548 O.2 1 0.0000 34 H1 -3.2253 2.4491 4.6343 H 1 0.0000 35 H2 -5.8830 0.2010 1.3819 H 1 0.0000 36 H3 -4.1525 -0.0048 -0.6414 H 1 0.0000 37 H4 -3.1848 1.2834 -2.5209 H 1 0.0000 38 H5 -3.8939 4.9328 -0.3912 H 1 0.0000 39 H6 -4.8634 3.6745 1.4876 H 1 0.0000 40 H7 -3.7715 2.6360 -4.0370 H 1 0.0000 41 H8 -2.6554 3.8921 -4.6233 H 1 0.0000 42 H9 -5.0024 4.4495 -5.1955 H 1 0.0000 43 H10 -4.3232 5.6384 -4.0577 H 1 0.0000 44 H11 -5.4390 4.3813 -3.4713 H 1 0.0000 45 H12 -2.1487 5.4005 -1.3831 H 1 0.0000 46 H13 -1.8519 5.5475 -3.1317 H 1 0.0000 47 H14 0.2063 4.8552 -1.9345 H 1 0.0000 48 H15 -0.3490 3.5768 -3.0428 H 1 0.0000 49 H16 -0.6453 3.4308 -1.2933 H 1 0.0000 50 H17 -8.0942 1.7750 4.4790 H 1 0.0000 51 H18 -9.0832 2.9053 3.5231 H 1 0.0000 52 H19 -7.8092 4.1113 5.2438 H 1 0.0000 53 H20 -7.2556 4.5676 3.6145 H 1 0.0000 54 H21 -5.9150 2.8402 5.6805 H 1 0.0000 55 H22 -5.2674 4.2352 4.7838 H 1 0.0000 56 H23 -1.8052 0.4499 4.7821 H 1 0.0000 57 H24 -1.5412 -0.1370 3.1225 H 1 0.0000 58 H25 -2.6000 -1.0438 4.2292 H 1 0.0000 59 H26 -3.1242 -3.1980 1.4211 H 1 0.0000 60 H27 -4.7721 -3.7803 1.0831 H 1 0.0000 61 H28 -6.1796 -2.2030 3.3672 H 1 0.0000 62 H29 -6.4830 -2.6613 5.7805 H 1 0.0000 63 H30 -4.8689 -4.1179 6.9835 H 1 0.0000 64 H31 -2.9603 -5.0992 5.7655 H 1 0.0000 65 H32 -2.6402 -4.6614 3.3665 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 1 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 13 16 1 18 16 17 1 19 5 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 4 21 1 24 18 22 2 25 2 23 1 26 1 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 24 33 2 37 3 34 1 38 6 35 1 39 8 36 1 40 9 37 1 41 11 38 1 42 12 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 17 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 20 53 1 57 21 54 1 58 21 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 26 59 1 63 26 60 1 64 28 61 1 65 29 62 1 66 30 63 1 67 31 64 1 68 32 65 1 @MOLECULE Chembridge-7587741_1_1 42 44 0 0 0 SMALL NO_CHARGES VDW energy = -66.452626 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5180 1.6403 -0.8513 C.ar 1 0.0000 5 C4 4.7432 1.8415 -0.2112 C.ar 1 0.0000 6 C5 5.3475 0.8064 0.5210 C.ar 1 0.0000 7 C6 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C7 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 9 C8 2.6699 -1.8669 -0.0634 C.2 1 0.0000 10 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 11 C9 6.5510 1.0260 1.1380 C.2 1 0.0000 12 N2 7.1190 0.0700 1.8200 N.am 1 0.0000 13 C10 7.7124 -1.0672 1.1266 C.ar 1 0.0000 14 C11 8.2045 -0.9510 -0.2011 C.ar 1 0.0000 15 C12 8.7626 -2.0454 -0.8698 C.ar 1 0.0000 16 C13 8.8493 -3.2874 -0.2352 C.ar 1 0.0000 17 C14 8.3769 -3.4263 1.0737 C.ar 1 0.0000 18 C15 7.8204 -2.3401 1.7503 C.ar 1 0.0000 19 C16 7.3628 -2.4678 3.0356 C.2 1 0.0000 20 O2 6.8353 -3.5183 3.3978 O.co2 1 0.0000 21 O3 7.4798 -1.5326 3.8253 O.co2 1 0.0000 22 O4 9.3306 -4.2504 -0.8094 0.3 1 0.0000 23 O5 7.0960 2.1250 1.0490 O.2 1 0.0000 24 O6 0.9566 0.5404 -2.1391 O.2 1 0.0000 25 C17 0.1980 -2.1930 -0.8100 C.3 1 0.0000 26 C18 -0.5642 -2.0517 0.5091 C.3 1 0.0000 27 C19 -2.0635 -2.2209 0.2526 C.3 1 0.0000 28 H1 3.0698 2.4456 -1.4143 H 1 0.0000 29 H2 5.2302 2.8030 -0.2804 H 1 0.0000 30 H3 5.1800 -1.2571 1.1801 H 1 0.0000 31 H4 7.1477 0.1181 2.8381 H 1 0.0000 32 H5 8.1445 0.0050 -0.6992 H 1 0.0000 33 H6 9.1290 -1.9354 -1.8792 H 1 0.0000 34 H7 8.4441 -4.3859 1.5663 H 1 0.0000 35 H8 9.2775 -4.9768 -0.1685 H 1 0.0000 36 H9 0.4350 -3.2433 -0.9822 H 1 0.0000 37 H10 -0.4196 -1.8209 -1.6275 H 1 0.0000 38 H11 -0.3770 -1.0648 0.9332 H 1 0.0000 39 H12 -0.2268 -2.8170 1.2083 H 1 0.0000 40 H13 -2.6054 -2.1208 1.1930 H 1 0.0000 41 H14 -2.2498 -3.2085 -0.1695 H 1 0.0000 42 H15 -2.4016 -1.4551 -0.4455 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 6 11 1 13 11 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 1 22 19 20 2 23 19 21 1 24 16 22 1 25 11 23 2 26 2 24 2 27 1 25 1 28 25 26 1 29 26 27 1 30 4 28 1 31 5 29 1 32 7 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 17 34 1 37 22 35 1 38 25 36 1 39 25 37 1 40 26 38 1 41 26 39 1 42 27 40 1 43 27 41 1 44 27 42 1 @MOLECULE Chembridge-7587741_1_2 42 44 0 0 0 SMALL NO_CHARGES VDW energy = -58.294907 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5180 1.6403 -0.8513 C.ar 1 0.0000 5 C4 4.7432 1.8415 -0.2112 C.ar 1 0.0000 6 C5 5.3475 0.8064 0.5210 C.ar 1 0.0000 7 C6 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C7 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 9 C8 2.6699 -1.8669 -0.0634 C.2 1 0.0000 10 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 11 C9 6.5510 1.0260 1.1380 C.2 1 0.0000 12 N2 7.1298 2.1913 1.0439 N.am 1 0.0000 13 C10 8.2909 2.4977 1.8710 C.ar 1 0.0000 14 C11 8.4707 1.8989 3.1467 C.ar 1 0.0000 15 C12 9.5787 2.2026 3.9447 C.ar 1 0.0000 16 C13 10.5416 3.1098 3.4946 C.ar 1 0.0000 17 C14 10.3903 3.7085 2.2399 C.ar 1 0.0000 18 C15 9.2897 3.4107 1.4354 C.ar 1 0.0000 19 C16 9.1397 3.9881 0.2018 C.2 1 0.0000 20 O2 10.1267 4.3926 -0.4107 O.co2 1 0.0000 21 O3 8.0191 4.1015 -0.2914 O.co2 1 0.0000 22 O4 11.5105 3.3855 4.1830 0.3 1 0.0000 23 O5 7.0860 0.1241 1.7807 O.2 1 0.0000 24 O6 0.9566 0.5404 -2.1391 O.2 1 0.0000 25 C17 0.1980 -2.1930 -0.8100 C.3 1 0.0000 26 C18 -0.2740 -2.5239 0.6073 C.3 1 0.0000 27 C19 -1.5566 -3.3559 0.5366 C.3 1 0.0000 28 H1 3.0698 2.4456 -1.4143 H 1 0.0000 29 H2 5.2302 2.8030 -0.2804 H 1 0.0000 30 H3 5.1800 -1.2571 1.1801 H 1 0.0000 31 H4 6.7699 2.8878 0.3920 H 1 0.0000 32 H5 7.7338 1.1947 3.5024 H 1 0.0000 33 H6 9.6949 1.7372 4.9117 H 1 0.0000 34 H7 11.1346 4.4096 1.8899 H 1 0.0000 35 H8 12.0182 4.0236 3.6573 H 1 0.0000 36 H9 0.3770 -3.1180 -1.3588 H 1 0.0000 37 H10 -0.5684 -1.6099 -1.3207 H 1 0.0000 38 H11 -0.4701 -1.5990 1.1503 H 1 0.0000 39 H12 0.4990 -3.0918 1.1252 H 1 0.0000 40 H13 -1.8916 -3.5916 1.5466 H 1 0.0000 41 H14 -1.3591 -4.2811 -0.0049 H 1 0.0000 42 H15 -2.3304 -2.7880 0.0199 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 6 11 1 13 11 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 1 22 19 20 2 23 19 21 1 24 16 22 1 25 11 23 2 26 2 24 2 27 1 25 1 28 25 26 1 29 26 27 1 30 4 28 1 31 5 29 1 32 7 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 17 34 1 37 22 35 1 38 25 36 1 39 25 37 1 40 26 38 1 41 26 39 1 42 27 40 1 43 27 41 1 44 27 42 1 @MOLECULE Chembridge-7587741_1_3 42 44 0 0 0 SMALL NO_CHARGES VDW energy = -57.746508 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5180 1.6403 -0.8513 C.ar 1 0.0000 5 C4 4.7432 1.8415 -0.2112 C.ar 1 0.0000 6 C5 5.3475 0.8064 0.5210 C.ar 1 0.0000 7 C6 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C7 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 9 C8 2.6699 -1.8669 -0.0634 C.2 1 0.0000 10 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 11 C9 6.5510 1.0260 1.1380 C.2 1 0.0000 12 N2 7.1298 2.1913 1.0439 N.am 1 0.0000 13 C10 8.1303 2.5900 2.0268 C.ar 1 0.0000 14 C11 8.1177 2.0713 3.3494 C.ar 1 0.0000 15 C12 9.0707 2.4636 4.2951 C.ar 1 0.0000 16 C13 10.0659 3.3822 3.9510 C.ar 1 0.0000 17 C14 10.1032 3.9032 2.6538 C.ar 1 0.0000 18 C15 9.1584 3.5167 1.7023 C.ar 1 0.0000 19 C16 9.1942 4.0176 0.4274 C.2 1 0.0000 20 O2 10.2758 4.2372 -0.1157 O.co2 1 0.0000 21 O3 8.1456 4.2472 -0.1723 O.co2 1 0.0000 22 O4 10.9005 3.7348 4.7682 0.3 1 0.0000 23 O5 7.0860 0.1241 1.7807 O.2 1 0.0000 24 O6 0.9566 0.5404 -2.1391 O.2 1 0.0000 25 C17 0.1980 -2.1930 -0.8100 C.3 1 0.0000 26 C18 0.5264 -3.6515 -1.1354 C.3 1 0.0000 27 C19 -0.7411 -4.5001 -1.0097 C.3 1 0.0000 28 H1 3.0698 2.4456 -1.4143 H 1 0.0000 29 H2 5.2302 2.8030 -0.2804 H 1 0.0000 30 H3 5.1800 -1.2571 1.1801 H 1 0.0000 31 H4 6.8822 2.8232 0.2830 H 1 0.0000 32 H5 7.3545 1.3590 3.6245 H 1 0.0000 33 H6 9.0417 2.0582 5.2952 H 1 0.0000 34 H7 10.8728 4.6130 2.3856 H 1 0.0000 35 H8 11.4674 4.3624 4.2928 H 1 0.0000 36 H9 -0.4460 -1.7830 -1.5885 H 1 0.0000 37 H10 -0.3151 -2.1423 0.1504 H 1 0.0000 38 H11 1.2803 -4.0186 -0.4385 H 1 0.0000 39 H12 0.9097 -3.7200 -2.1536 H 1 0.0000 40 H13 -0.5061 -5.5387 -1.2424 H 1 0.0000 41 H14 -1.4934 -4.1335 -1.7082 H 1 0.0000 42 H15 -1.1240 -4.4330 0.0086 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 6 11 1 13 11 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 1 22 19 20 2 23 19 21 1 24 16 22 1 25 11 23 2 26 2 24 2 27 1 25 1 28 25 26 1 29 26 27 1 30 4 28 1 31 5 29 1 32 7 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 17 34 1 37 22 35 1 38 25 36 1 39 25 37 1 40 26 38 1 41 26 39 1 42 27 40 1 43 27 41 1 44 27 42 1 @MOLECULE Chembridge-7587741_1_4 42 44 0 0 0 SMALL NO_CHARGES VDW energy = -56.797912 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5180 1.6403 -0.8513 C.ar 1 0.0000 5 C4 4.7432 1.8415 -0.2112 C.ar 1 0.0000 6 C5 5.3475 0.8064 0.5210 C.ar 1 0.0000 7 C6 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C7 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 9 C8 2.6699 -1.8669 -0.0634 C.2 1 0.0000 10 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 11 C9 6.5510 1.0260 1.1380 C.2 1 0.0000 12 N2 7.1298 2.1913 1.0439 N.am 1 0.0000 13 C10 7.9802 2.6726 2.1262 C.ar 1 0.0000 14 C11 9.3806 2.8361 1.9515 C.ar 1 0.0000 15 C12 10.1974 3.2865 2.9938 C.ar 1 0.0000 16 C13 9.6432 3.5896 4.2404 C.ar 1 0.0000 17 C14 8.2665 3.4422 4.4361 C.ar 1 0.0000 18 C15 7.4427 2.9957 3.4020 C.ar 1 0.0000 19 C16 6.0918 2.8566 3.5851 C.2 1 0.0000 20 O2 5.6655 2.1309 4.4821 O.co2 1 0.0000 21 O3 5.3074 3.4569 2.8529 O.co2 1 0.0000 22 O4 10.3459 3.9797 5.1584 0.3 1 0.0000 23 O5 7.0860 0.1241 1.7807 O.2 1 0.0000 24 O6 0.9566 0.5404 -2.1391 O.2 1 0.0000 25 C17 0.1980 -2.1930 -0.8100 C.3 1 0.0000 26 C18 -0.9911 -1.2824 -0.4972 C.3 1 0.0000 27 C19 -2.2794 -2.1084 -0.4943 C.3 1 0.0000 28 H1 3.0698 2.4456 -1.4143 H 1 0.0000 29 H2 5.2302 2.8030 -0.2804 H 1 0.0000 30 H3 5.1800 -1.2571 1.1801 H 1 0.0000 31 H4 6.9872 2.7654 0.2135 H 1 0.0000 32 H5 9.8180 2.6071 0.9914 H 1 0.0000 33 H6 11.2595 3.4020 2.8399 H 1 0.0000 34 H7 7.8361 3.6771 5.3992 H 1 0.0000 35 H8 9.7356 4.1187 5.8997 H 1 0.0000 36 H9 0.2362 -3.0039 -0.0821 H 1 0.0000 37 H10 0.0832 -2.6084 -1.8112 H 1 0.0000 38 H11 -1.0610 -0.5023 -1.2558 H 1 0.0000 39 H12 -0.8512 -0.8244 0.4822 H 1 0.0000 40 H13 -3.1256 -1.4589 -0.2707 H 1 0.0000 41 H14 -2.2092 -2.8867 0.2657 H 1 0.0000 42 H15 -2.4204 -2.5655 -1.4738 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 6 11 1 13 11 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 1 22 19 20 2 23 19 21 1 24 16 22 1 25 11 23 2 26 2 24 2 27 1 25 1 28 25 26 1 29 26 27 1 30 4 28 1 31 5 29 1 32 7 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 17 34 1 37 22 35 1 38 25 36 1 39 25 37 1 40 26 38 1 41 26 39 1 42 27 40 1 43 27 41 1 44 27 42 1 @MOLECULE Chembridge-7587741_1_5 42 44 0 0 0 SMALL NO_CHARGES VDW energy = -56.696070 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5180 1.6403 -0.8513 C.ar 1 0.0000 5 C4 4.7432 1.8415 -0.2112 C.ar 1 0.0000 6 C5 5.3475 0.8064 0.5210 C.ar 1 0.0000 7 C6 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C7 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 9 C8 2.6699 -1.8669 -0.0634 C.2 1 0.0000 10 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 11 C9 6.5510 1.0260 1.1380 C.2 1 0.0000 12 N2 7.1298 2.1913 1.0439 N.am 1 0.0000 13 C10 7.4979 2.7192 -0.2644 C.ar 1 0.0000 14 C11 7.5579 1.8824 -1.4110 C.ar 1 0.0000 15 C12 7.9228 2.3873 -2.6634 C.ar 1 0.0000 16 C13 8.2365 3.7410 -2.8114 C.ar 1 0.0000 17 C14 8.1795 4.5866 -1.6991 C.ar 1 0.0000 18 C15 7.8145 4.0932 -0.4458 C.ar 1 0.0000 19 C16 7.7494 4.9181 0.6464 C.2 1 0.0000 20 O2 8.4202 5.9487 0.6781 O.co2 1 0.0000 21 O3 7.0209 4.6275 1.5933 O.co2 1 0.0000 22 O4 8.5597 4.1924 -3.8979 0.3 1 0.0000 23 O5 7.0860 0.1241 1.7807 O.2 1 0.0000 24 O6 0.9566 0.5404 -2.1391 O.2 1 0.0000 25 C17 0.1980 -2.1930 -0.8100 C.3 1 0.0000 26 C18 0.3032 -3.2257 -1.9341 C.3 1 0.0000 27 C19 0.3030 -2.5094 -3.2865 C.3 1 0.0000 28 H1 3.0698 2.4456 -1.4143 H 1 0.0000 29 H2 5.2302 2.8030 -0.2804 H 1 0.0000 30 H3 5.1800 -1.2571 1.1801 H 1 0.0000 31 H4 7.3249 2.7327 1.8857 H 1 0.0000 32 H5 7.3149 0.8356 -1.3077 H 1 0.0000 33 H6 7.9636 1.7333 -3.5212 H 1 0.0000 34 H7 8.4208 5.6339 -1.8120 H 1 0.0000 35 H8 8.7221 5.1356 -3.7393 H 1 0.0000 36 H9 -0.6397 -1.5239 -1.0084 H 1 0.0000 37 H10 0.0376 -2.7048 0.1389 H 1 0.0000 38 H11 -0.5470 -3.9064 -1.8830 H 1 0.0000 39 H12 1.2283 -3.7917 -1.8231 H 1 0.0000 40 H13 0.3787 -3.2459 -4.0864 H 1 0.0000 41 H14 1.1544 -1.8305 -3.3373 H 1 0.0000 42 H15 -0.6224 -1.9443 -3.3985 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 6 11 1 13 11 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 1 22 19 20 2 23 19 21 1 24 16 22 1 25 11 23 2 26 2 24 2 27 1 25 1 28 25 26 1 29 26 27 1 30 4 28 1 31 5 29 1 32 7 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 17 34 1 37 22 35 1 38 25 36 1 39 25 37 1 40 26 38 1 41 26 39 1 42 27 40 1 43 27 41 1 44 27 42 1 @MOLECULE Chembridge-7587741_1_6 42 44 0 0 0 SMALL NO_CHARGES VDW energy = -55.337904 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5180 1.6403 -0.8513 C.ar 1 0.0000 5 C4 4.7432 1.8415 -0.2112 C.ar 1 0.0000 6 C5 5.3475 0.8064 0.5210 C.ar 1 0.0000 7 C6 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C7 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 9 C8 2.6699 -1.8669 -0.0634 C.2 1 0.0000 10 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 11 C9 6.5510 1.0260 1.1380 C.2 1 0.0000 12 N2 7.1190 0.0700 1.8200 N.am 1 0.0000 13 C10 8.0212 0.3946 2.9185 C.ar 1 0.0000 14 C11 9.4235 0.5032 2.7183 C.ar 1 0.0000 15 C12 10.2895 0.8028 3.7750 C.ar 1 0.0000 16 C13 9.7843 1.0054 5.0621 C.ar 1 0.0000 17 C14 8.4069 0.9095 5.2841 C.ar 1 0.0000 18 C15 7.5344 0.6133 4.2362 C.ar 1 0.0000 19 C16 6.1830 0.5255 4.4456 C.2 1 0.0000 20 O2 5.6248 1.3254 5.1951 O.co2 1 0.0000 21 O3 5.5300 -0.3523 3.8846 O.co2 1 0.0000 22 O4 10.5300 1.2637 5.9927 0.3 1 0.0000 23 O5 7.0960 2.1250 1.0490 O.2 1 0.0000 24 O6 0.9566 0.5404 -2.1391 O.2 1 0.0000 25 C17 0.1980 -2.1930 -0.8100 C.3 1 0.0000 26 C18 -1.0006 -1.2516 -0.6754 C.3 1 0.0000 27 C19 -1.1116 -0.7709 0.7733 C.3 1 0.0000 28 H1 3.0698 2.4456 -1.4143 H 1 0.0000 29 H2 5.2302 2.8030 -0.2804 H 1 0.0000 30 H3 5.1800 -1.2571 1.1801 H 1 0.0000 31 H4 6.9321 -0.9043 1.5845 H 1 0.0000 32 H5 9.8235 0.3510 1.7271 H 1 0.0000 33 H6 11.3521 0.8789 3.6010 H 1 0.0000 34 H7 8.0144 1.0669 6.2786 H 1 0.0000 35 H8 9.9470 1.3575 6.7625 H 1 0.0000 36 H9 0.1805 -2.9220 0.0007 H 1 0.0000 37 H10 0.1458 -2.7122 -1.7670 H 1 0.0000 38 H11 -1.9120 -1.7816 -0.9535 H 1 0.0000 39 H12 -0.8650 -0.3931 -1.3335 H 1 0.0000 40 H13 -1.9653 -0.0999 0.8678 H 1 0.0000 41 H14 -0.2008 -0.2397 1.0497 H 1 0.0000 42 H15 -1.2485 -1.6289 1.4316 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 6 11 1 13 11 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 1 22 19 20 2 23 19 21 1 24 16 22 1 25 11 23 2 26 2 24 2 27 1 25 1 28 25 26 1 29 26 27 1 30 4 28 1 31 5 29 1 32 7 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 17 34 1 37 22 35 1 38 25 36 1 39 25 37 1 40 26 38 1 41 26 39 1 42 27 40 1 43 27 41 1 44 27 42 1 @MOLECULE Chembridge-7587741_1_7 42 44 0 0 0 SMALL NO_CHARGES VDW energy = -54.410521 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5180 1.6403 -0.8513 C.ar 1 0.0000 5 C4 4.7432 1.8415 -0.2112 C.ar 1 0.0000 6 C5 5.3475 0.8064 0.5210 C.ar 1 0.0000 7 C6 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C7 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 9 C8 2.6699 -1.8669 -0.0634 C.2 1 0.0000 10 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 11 C9 6.5510 1.0260 1.1380 C.2 1 0.0000 12 N2 7.1190 0.0700 1.8200 N.am 1 0.0000 13 C10 7.7124 -1.0672 1.1266 C.ar 1 0.0000 14 C11 8.0508 -1.0004 -0.2516 C.ar 1 0.0000 15 C12 8.6089 -2.0957 -0.9189 C.ar 1 0.0000 16 C13 8.8486 -3.2893 -0.2327 C.ar 1 0.0000 17 C14 8.5293 -3.3786 1.1258 C.ar 1 0.0000 18 C15 7.9742 -2.2909 1.8012 C.ar 1 0.0000 19 C16 7.6663 -2.3695 3.1341 C.2 1 0.0000 20 O2 6.4980 -2.2557 3.5019 O.co2 1 0.0000 21 O3 8.5576 -2.5535 3.9608 O.co2 1 0.0000 22 O4 9.3315 -4.2528 -0.8048 0.3 1 0.0000 23 O5 7.0960 2.1250 1.0490 O.2 1 0.0000 24 O6 0.9566 0.5404 -2.1391 O.2 1 0.0000 25 C17 0.1980 -2.1930 -0.8100 C.3 1 0.0000 26 C18 0.4926 -3.6554 -0.4701 C.3 1 0.0000 27 C19 -0.7827 -4.4849 -0.6370 C.3 1 0.0000 28 H1 3.0698 2.4456 -1.4143 H 1 0.0000 29 H2 5.2302 2.8030 -0.2804 H 1 0.0000 30 H3 5.1800 -1.2571 1.1801 H 1 0.0000 31 H4 7.1477 0.1181 2.8381 H 1 0.0000 32 H5 7.8720 -0.0819 -0.7900 H 1 0.0000 33 H6 8.8570 -2.0238 -1.9670 H 1 0.0000 34 H7 8.7149 -4.3006 1.6582 H 1 0.0000 35 H8 9.3975 -4.9411 -0.1243 H 1 0.0000 36 H9 -0.2164 -2.1302 -1.8166 H 1 0.0000 37 H10 -0.5208 -1.7922 -0.0953 H 1 0.0000 38 H11 0.8400 -3.7261 0.5610 H 1 0.0000 39 H12 1.2639 -4.0366 -1.1397 H 1 0.0000 40 H13 -0.5714 -5.5265 -0.3952 H 1 0.0000 41 H14 -1.1280 -4.4151 -1.6685 H 1 0.0000 42 H15 -1.5538 -4.1050 0.0333 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 6 11 1 13 11 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 1 22 19 20 2 23 19 21 1 24 16 22 1 25 11 23 2 26 2 24 2 27 1 25 1 28 25 26 1 29 26 27 1 30 4 28 1 31 5 29 1 32 7 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 17 34 1 37 22 35 1 38 25 36 1 39 25 37 1 40 26 38 1 41 26 39 1 42 27 40 1 43 27 41 1 44 27 42 1 @MOLECULE Chembridge-7587741_1_8 42 44 0 0 0 SMALL NO_CHARGES VDW energy = -53.365647 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5180 1.6403 -0.8513 C.ar 1 0.0000 5 C4 4.7432 1.8415 -0.2112 C.ar 1 0.0000 6 C5 5.3475 0.8064 0.5210 C.ar 1 0.0000 7 C6 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C7 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 9 C8 2.6699 -1.8669 -0.0634 C.2 1 0.0000 10 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 11 C9 6.5510 1.0260 1.1380 C.2 1 0.0000 12 N2 7.1298 2.1913 1.0439 N.am 1 0.0000 13 C10 8.5846 2.2866 1.0640 C.ar 1 0.0000 14 C11 9.2975 2.4872 2.2764 C.ar 1 0.0000 15 C12 10.6923 2.5906 2.2933 C.ar 1 0.0000 16 C13 11.4187 2.4949 1.1033 C.ar 1 0.0000 17 C14 10.7407 2.2920 -0.1028 C.ar 1 0.0000 18 C15 9.3495 2.1853 -0.1300 C.ar 1 0.0000 19 C16 8.6799 1.9787 -1.3075 C.2 1 0.0000 20 O2 7.6104 2.5502 -1.5139 O.co2 1 0.0000 21 O3 9.1484 1.2226 -2.1564 O.co2 1 0.0000 22 O4 12.6353 2.5872 1.1047 0.3 1 0.0000 23 O5 7.0860 0.1241 1.7807 O.2 1 0.0000 24 O6 0.9566 0.5404 -2.1391 O.2 1 0.0000 25 C17 0.1980 -2.1930 -0.8100 C.3 1 0.0000 26 C18 -0.6630 -1.8860 0.4170 C.3 1 0.0000 27 C19 -0.4418 -2.9659 1.4786 C.3 1 0.0000 28 H1 3.0698 2.4456 -1.4143 H 1 0.0000 29 H2 5.2302 2.8030 -0.2804 H 1 0.0000 30 H3 5.1800 -1.2571 1.1801 H 1 0.0000 31 H4 6.5645 3.0354 0.9566 H 1 0.0000 32 H5 8.7457 2.5599 3.2015 H 1 0.0000 33 H6 11.2138 2.7447 3.2257 H 1 0.0000 34 H7 11.3009 2.2168 -1.0239 H 1 0.0000 35 H8 12.8953 2.4883 0.1752 H 1 0.0000 36 H9 0.4353 -3.2570 -0.8305 H 1 0.0000 37 H10 -0.3497 -1.9252 -1.7136 H 1 0.0000 38 H11 -1.7143 -1.8697 0.1284 H 1 0.0000 39 H12 -0.3834 -0.9141 0.8240 H 1 0.0000 40 H13 -1.0550 -2.7458 2.3524 H 1 0.0000 41 H14 0.6092 -2.9801 1.7677 H 1 0.0000 42 H15 -0.7224 -3.9378 1.0725 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 6 11 1 13 11 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 1 22 19 20 2 23 19 21 1 24 16 22 1 25 11 23 2 26 2 24 2 27 1 25 1 28 25 26 1 29 26 27 1 30 4 28 1 31 5 29 1 32 7 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 17 34 1 37 22 35 1 38 25 36 1 39 25 37 1 40 26 38 1 41 26 39 1 42 27 40 1 43 27 41 1 44 27 42 1 @MOLECULE Chembridge-7587741_1_9 42 44 0 0 0 SMALL NO_CHARGES VDW energy = -53.144133 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5180 1.6403 -0.8513 C.ar 1 0.0000 5 C4 4.7432 1.8415 -0.2112 C.ar 1 0.0000 6 C5 5.3475 0.8064 0.5210 C.ar 1 0.0000 7 C6 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C7 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 9 C8 2.6699 -1.8669 -0.0634 C.2 1 0.0000 10 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 11 C9 6.5510 1.0260 1.1380 C.2 1 0.0000 12 N2 7.1298 2.1913 1.0439 N.am 1 0.0000 13 C10 8.0148 2.6538 2.1064 C.ar 1 0.0000 14 C11 8.1542 1.9314 3.3218 C.ar 1 0.0000 15 C12 8.9941 2.3822 4.3453 C.ar 1 0.0000 16 C13 9.7220 3.5647 4.1878 C.ar 1 0.0000 17 C14 9.6064 4.2912 2.9986 C.ar 1 0.0000 18 C15 8.7728 3.8488 1.9706 C.ar 1 0.0000 19 C16 8.6610 4.5520 0.7998 C.2 1 0.0000 20 O2 9.6557 5.0771 0.3018 O.co2 1 0.0000 21 O3 7.5671 4.6576 0.2485 O.co2 1 0.0000 22 O4 10.4552 3.9700 5.0749 0.3 1 0.0000 23 O5 7.0860 0.1241 1.7807 O.2 1 0.0000 24 O6 0.9566 0.5404 -2.1391 O.2 1 0.0000 25 C17 0.1980 -2.1930 -0.8100 C.3 1 0.0000 26 C18 0.0895 -2.8626 -2.1814 C.3 1 0.0000 27 C19 -0.1952 -1.8010 -3.2464 C.3 1 0.0000 28 H1 3.0698 2.4456 -1.4143 H 1 0.0000 29 H2 5.2302 2.8030 -0.2804 H 1 0.0000 30 H3 5.1800 -1.2571 1.1801 H 1 0.0000 31 H4 6.9630 2.7786 0.2273 H 1 0.0000 32 H5 7.5981 1.0152 3.4522 H 1 0.0000 33 H6 9.0840 1.8185 5.2615 H 1 0.0000 34 H7 10.1693 5.2053 2.8747 H 1 0.0000 35 H8 10.8390 4.7905 4.7275 H 1 0.0000 36 H9 -0.6547 -1.5301 -0.6607 H 1 0.0000 37 H10 0.2049 -2.9572 -0.0327 H 1 0.0000 38 H11 -0.7224 -3.5903 -2.1674 H 1 0.0000 39 H12 1.0264 -3.3687 -2.4147 H 1 0.0000 40 H13 -0.2717 -2.2790 -4.2229 H 1 0.0000 41 H14 0.6178 -1.0750 -3.2609 H 1 0.0000 42 H15 -1.1327 -1.2954 -3.0143 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 6 11 1 13 11 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 1 22 19 20 2 23 19 21 1 24 16 22 1 25 11 23 2 26 2 24 2 27 1 25 1 28 25 26 1 29 26 27 1 30 4 28 1 31 5 29 1 32 7 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 17 34 1 37 22 35 1 38 25 36 1 39 25 37 1 40 26 38 1 41 26 39 1 42 27 40 1 43 27 41 1 44 27 42 1 @MOLECULE Chembridge-7587741_1_10 42 44 0 0 0 SMALL NO_CHARGES VDW energy = -52.765969 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5180 1.6403 -0.8513 C.ar 1 0.0000 5 C4 4.7432 1.8415 -0.2112 C.ar 1 0.0000 6 C5 5.3475 0.8064 0.5210 C.ar 1 0.0000 7 C6 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C7 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 9 C8 2.6699 -1.8669 -0.0634 C.2 1 0.0000 10 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 11 C9 6.5510 1.0260 1.1380 C.2 1 0.0000 12 N2 7.1298 2.1913 1.0439 N.am 1 0.0000 13 C10 7.7604 2.7889 2.2149 C.ar 1 0.0000 14 C11 7.5348 2.2765 3.5206 C.ar 1 0.0000 15 C12 8.1307 2.8579 4.6447 C.ar 1 0.0000 16 C13 8.9707 3.9655 4.5013 C.ar 1 0.0000 17 C14 9.2131 4.4852 3.2259 C.ar 1 0.0000 18 C15 8.6253 3.9111 2.0980 C.ar 1 0.0000 19 C16 8.8649 4.4110 0.8449 C.2 1 0.0000 20 O2 9.1776 5.5924 0.7047 O.co2 1 0.0000 21 O3 8.7671 3.6787 -0.1379 O.co2 1 0.0000 22 O4 9.4933 4.4836 5.4745 0.3 1 0.0000 23 O5 7.0860 0.1241 1.7807 O.2 1 0.0000 24 O6 0.9566 0.5404 -2.1391 O.2 1 0.0000 25 C17 0.1980 -2.1930 -0.8100 C.3 1 0.0000 26 C18 0.5264 -3.6515 -1.1354 C.3 1 0.0000 27 C19 1.3763 -3.7117 -2.4067 C.3 1 0.0000 28 H1 3.0698 2.4456 -1.4143 H 1 0.0000 29 H2 5.2302 2.8030 -0.2804 H 1 0.0000 30 H3 5.1800 -1.2571 1.1801 H 1 0.0000 31 H4 7.1409 2.6841 0.1514 H 1 0.0000 32 H5 6.8895 1.4195 3.6418 H 1 0.0000 33 H6 7.9443 2.4535 5.6280 H 1 0.0000 34 H7 9.8632 5.3411 3.1131 H 1 0.0000 35 H8 10.0179 5.2170 5.1167 H 1 0.0000 36 H9 -0.4460 -1.7830 -1.5885 H 1 0.0000 37 H10 -0.3151 -2.1423 0.1504 H 1 0.0000 38 H11 -0.3992 -4.2066 -1.2903 H 1 0.0000 39 H12 1.0803 -4.0936 -0.3071 H 1 0.0000 40 H13 1.6101 -4.7510 -2.6372 H 1 0.0000 41 H14 2.3022 -3.1580 -2.2502 H 1 0.0000 42 H15 0.8224 -3.2709 -3.2356 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 6 11 1 13 11 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 1 22 19 20 2 23 19 21 1 24 16 22 1 25 11 23 2 26 2 24 2 27 1 25 1 28 25 26 1 29 26 27 1 30 4 28 1 31 5 29 1 32 7 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 17 34 1 37 22 35 1 38 25 36 1 39 25 37 1 40 26 38 1 41 26 39 1 42 27 40 1 43 27 41 1 44 27 42 1 @MOLECULE Specs-AN-979/15447015_1_1 56 60 0 0 0 SMALL NO_CHARGES VDW energy = 150.682403 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 F1 1.4289 -9.0856 -6.7029 F 1 0.0000 8 F2 -1.2025 -9.7839 -7.0317 F 1 0.0000 9 O1 -2.3940 -11.1630 -5.0900 0.3 1 0.0000 10 C7 -2.3732 -12.2412 -6.0134 C.ar 1 0.0000 11 C8 -1.1920 -12.9987 -6.2396 C.ar 1 0.0000 12 C9 -1.1682 -14.0530 -7.1599 C.ar 1 0.0000 13 C10 -2.3198 -14.3868 -7.8774 C.ar 1 0.0000 14 C11 -3.4975 -13.6601 -7.6664 C.ar 1 0.0000 15 C12 -3.5312 -12.6078 -6.7498 C.ar 1 0.0000 16 N1 -4.6196 -11.9375 -6.5450 N.am 1 0.0000 17 C13 -5.7069 -12.2395 -7.1988 C.2 1 0.0000 18 C14 -7.0429 -11.7837 -6.6887 C.ar 1 0.0000 19 C15 -7.2520 -11.2674 -5.4133 C.ar 1 0.0000 20 C16 -8.6617 -10.9742 -5.2085 C.ar 1 0.0000 21 C17 -9.4049 -11.2168 -6.3565 C.ar 1 0.0000 22 S1 -8.4328 -11.8500 -7.6126 S.2 1 0.0000 23 O2 -5.6367 -12.8988 -8.2340 O.2 1 0.0000 24 F3 -1.1731 -11.9163 -2.8206 F 1 0.0000 25 F4 1.4450 -11.2315 -2.4877 F 1 0.0000 26 O3 2.6370 -9.8640 -4.4620 0.3 1 0.0000 27 C18 3.2051 -10.9474 -3.7405 C.ar 1 0.0000 28 C19 3.1181 -12.2826 -4.2213 C.ar 1 0.0000 29 C20 3.6671 -13.3510 -3.5041 C.ar 1 0.0000 30 C21 4.3223 -13.1214 -2.2907 C.ar 1 0.0000 31 C22 4.4268 -11.8153 -1.8005 C.ar 1 0.0000 32 C23 3.8837 -10.7422 -2.5091 C.ar 1 0.0000 33 N2 3.9823 -9.5301 -2.0643 N.am 1 0.0000 34 C24 4.5958 -9.2981 -0.9360 C.2 1 0.0000 35 C25 3.8244 -8.7775 0.2438 C.ar 1 0.0000 36 C26 2.7433 -7.9077 0.1420 C.ar 1 0.0000 37 C27 2.2553 -7.5463 1.4643 C.ar 1 0.0000 38 C28 2.9452 -8.2172 2.4638 C.ar 1 0.0000 39 S2 4.1938 -9.1920 1.8195 S.2 1 0.0000 40 O4 5.8028 -9.5031 -0.8376 O.2 1 0.0000 41 H1 -0.2974 -12.7500 -5.6871 H 1 0.0000 42 H2 -0.2579 -14.6115 -7.3182 H 1 0.0000 43 H3 -2.3115 -15.1976 -8.5912 H 1 0.0000 44 H4 -4.3896 -13.9185 -8.2190 H 1 0.0000 45 H5 -4.6264 -11.1714 -5.8711 H 1 0.0000 46 H6 -6.5450 -11.0751 -4.6205 H 1 0.0000 47 H7 -9.1566 -10.6143 -4.3186 H 1 0.0000 48 H8 -10.4597 -11.0540 -6.5190 H 1 0.0000 49 H9 2.6165 -12.4694 -5.1599 H 1 0.0000 50 H10 3.5863 -14.3578 -3.8861 H 1 0.0000 51 H11 4.7484 -13.9393 -1.7286 H 1 0.0000 52 H12 4.9329 -11.6365 -0.8633 H 1 0.0000 53 H13 3.5789 -8.7578 -2.5950 H 1 0.0000 54 H14 2.2619 -7.5033 -0.7359 H 1 0.0000 55 H15 1.4665 -6.8559 1.7280 H 1 0.0000 56 H16 2.7823 -8.1849 3.5303 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 5 8 1 9 4 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 18 22 ar 25 17 23 2 26 3 24 1 27 2 25 1 28 1 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 ar 40 36 37 ar 41 37 38 ar 42 38 39 ar 43 35 39 ar 44 34 40 2 45 11 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 16 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 28 49 1 54 29 50 1 55 30 51 1 56 31 52 1 57 33 53 1 58 36 54 1 59 37 55 1 60 38 56 1 @MOLECULE Specs-AN-979/15447015_1_2 56 60 0 0 0 SMALL NO_CHARGES VDW energy = 176.281524 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 F1 1.4289 -9.0856 -6.7029 F 1 0.0000 8 F2 -1.2025 -9.7839 -7.0317 F 1 0.0000 9 O1 -2.3940 -11.1630 -5.0900 0.3 1 0.0000 10 C7 -2.5565 -11.2769 -6.4958 C.ar 1 0.0000 11 C8 -3.3003 -10.3172 -7.2346 C.ar 1 0.0000 12 C9 -3.4716 -10.4371 -8.6186 C.ar 1 0.0000 13 C10 -2.9037 -11.5121 -9.3074 C.ar 1 0.0000 14 C11 -2.1605 -12.4661 -8.6026 C.ar 1 0.0000 15 C12 -1.9832 -12.3544 -7.2225 C.ar 1 0.0000 16 N1 -1.2902 -13.2295 -6.5669 N.am 1 0.0000 17 C13 -0.7453 -14.2353 -7.1935 C.2 1 0.0000 18 C14 -0.3190 -15.4554 -6.4303 C.ar 1 0.0000 19 C15 -0.7711 -15.7690 -5.1520 C.ar 1 0.0000 20 C16 -0.1282 -16.9807 -4.6685 C.ar 1 0.0000 21 C17 0.7027 -17.5365 -5.6328 C.ar 1 0.0000 22 S1 0.7554 -16.5761 -7.0465 S.2 1 0.0000 23 O2 -0.5807 -14.1829 -8.4106 O.2 1 0.0000 24 F3 -1.1731 -11.9163 -2.8206 F 1 0.0000 25 F4 1.4450 -11.2315 -2.4877 F 1 0.0000 26 O3 2.6370 -9.8640 -4.4620 0.3 1 0.0000 27 C18 3.3124 -11.1033 -4.3035 C.ar 1 0.0000 28 C19 2.8790 -12.2740 -4.9841 C.ar 1 0.0000 29 C20 3.5371 -13.4973 -4.8180 C.ar 1 0.0000 30 C21 4.6477 -13.5902 -3.9740 C.ar 1 0.0000 31 C22 5.0971 -12.4504 -3.2988 C.ar 1 0.0000 32 C23 4.4484 -11.2247 -3.4588 C.ar 1 0.0000 33 N2 4.8630 -10.1644 -2.8418 N.am 1 0.0000 34 C24 5.9018 -10.2329 -2.0547 C.2 1 0.0000 35 C25 6.8389 -9.0633 -1.9463 C.ar 1 0.0000 36 C26 6.4489 -7.7381 -2.1108 C.ar 1 0.0000 37 C27 7.5986 -6.8527 -2.0039 C.ar 1 0.0000 38 C28 8.7556 -7.5537 -1.6958 C.ar 1 0.0000 39 S2 8.4675 -9.2375 -1.6171 S.2 1 0.0000 40 O4 6.1153 -11.2524 -1.4038 O.2 1 0.0000 41 H1 -3.7404 -9.4808 -6.7111 H 1 0.0000 42 H2 -4.0446 -9.6979 -9.1581 H 1 0.0000 43 H3 -3.0316 -11.6147 -10.3751 H 1 0.0000 44 H4 -1.7189 -13.2970 -9.1343 H 1 0.0000 45 H5 -1.1706 -13.1322 -5.5583 H 1 0.0000 46 H6 -1.4867 -15.2571 -4.5266 H 1 0.0000 47 H7 -0.2216 -17.4589 -3.7047 H 1 0.0000 48 H8 1.2746 -18.4505 -5.5785 H 1 0.0000 49 H9 2.0236 -12.2111 -5.6412 H 1 0.0000 50 H10 3.1887 -14.3750 -5.3419 H 1 0.0000 51 H11 5.1619 -14.5301 -3.8378 H 1 0.0000 52 H12 5.9551 -12.5207 -2.6466 H 1 0.0000 53 H13 4.3765 -9.2769 -2.9699 H 1 0.0000 54 H14 5.4685 -7.3236 -2.2928 H 1 0.0000 55 H15 7.6398 -5.7801 -2.1324 H 1 0.0000 56 H16 9.7471 -7.1673 -1.5153 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 5 8 1 9 4 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 18 22 ar 25 17 23 2 26 3 24 1 27 2 25 1 28 1 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 ar 40 36 37 ar 41 37 38 ar 42 38 39 ar 43 35 39 ar 44 34 40 2 45 11 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 16 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 28 49 1 54 29 50 1 55 30 51 1 56 31 52 1 57 33 53 1 58 36 54 1 59 37 55 1 60 38 56 1 @MOLECULE Specs-AN-979/15447015_1_3 56 60 0 0 0 SMALL NO_CHARGES VDW energy = 177.837490 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 F1 1.4289 -9.0856 -6.7029 F 1 0.0000 8 F2 -1.2025 -9.7839 -7.0317 F 1 0.0000 9 O1 -2.3940 -11.1630 -5.0900 0.3 1 0.0000 10 C7 -3.0068 -10.9328 -3.8302 C.ar 1 0.0000 11 C8 -2.7990 -9.7213 -3.1168 C.ar 1 0.0000 12 C9 -3.3926 -9.5001 -1.8687 C.ar 1 0.0000 13 C10 -4.2137 -10.4757 -1.2973 C.ar 1 0.0000 14 C11 -4.4395 -11.6742 -1.9843 C.ar 1 0.0000 15 C12 -3.8529 -11.9033 -3.2301 C.ar 1 0.0000 16 N1 -4.0646 -13.0066 -3.8733 N.am 1 0.0000 17 C13 -4.8348 -13.9256 -3.3603 C.2 1 0.0000 18 C14 -4.6781 -15.3585 -3.7790 C.ar 1 0.0000 19 C15 -3.4615 -15.9365 -4.1288 C.ar 1 0.0000 20 C16 -3.6547 -17.3181 -4.5401 C.ar 1 0.0000 21 C17 -4.9804 -17.7096 -4.4044 C.ar 1 0.0000 22 S1 -5.9654 -16.4191 -3.8680 S.2 1 0.0000 23 O2 -5.6902 -13.6170 -2.5330 O.2 1 0.0000 24 F3 -1.1731 -11.9163 -2.8206 F 1 0.0000 25 F4 1.4450 -11.2315 -2.4877 F 1 0.0000 26 O3 2.6370 -9.8640 -4.4620 0.3 1 0.0000 27 C18 3.1891 -10.9129 -3.6796 C.ar 1 0.0000 28 C19 2.9054 -12.2765 -3.9653 C.ar 1 0.0000 29 C20 3.4396 -13.3089 -3.1867 C.ar 1 0.0000 30 C21 4.2747 -13.0147 -2.1048 C.ar 1 0.0000 31 C22 4.5738 -11.6807 -1.8081 C.ar 1 0.0000 32 C23 4.0472 -10.6434 -2.5796 C.ar 1 0.0000 33 N2 4.3251 -9.4068 -2.3146 N.am 1 0.0000 34 C24 5.1076 -9.1155 -1.3115 C.2 1 0.0000 35 C25 4.8601 -7.8729 -0.5036 C.ar 1 0.0000 36 C26 4.1143 -6.7888 -0.9554 C.ar 1 0.0000 37 C27 4.1129 -5.7240 0.0363 C.ar 1 0.0000 38 C28 4.7885 -6.0991 1.1887 C.ar 1 0.0000 39 S2 5.4670 -7.6615 1.0385 S.2 1 0.0000 40 O4 6.0467 -9.8545 -1.0280 O.2 1 0.0000 41 H1 -2.1682 -8.9597 -3.5521 H 1 0.0000 42 H2 -3.2165 -8.5735 -1.3432 H 1 0.0000 43 H3 -4.6751 -10.3156 -0.3338 H 1 0.0000 44 H4 -5.0761 -12.4289 -1.5446 H 1 0.0000 45 H5 -3.6279 -13.1573 -4.7831 H 1 0.0000 46 H6 -2.4691 -15.5116 -4.1309 H 1 0.0000 47 H7 -2.9263 -18.0216 -4.9153 H 1 0.0000 48 H8 -5.4149 -18.6803 -4.5904 H 1 0.0000 49 H9 2.2638 -12.5137 -4.8016 H 1 0.0000 50 H10 3.2081 -14.3377 -3.4193 H 1 0.0000 51 H11 4.6910 -13.8042 -1.4967 H 1 0.0000 52 H12 5.2190 -11.4521 -0.9727 H 1 0.0000 53 H13 3.9309 -8.6612 -2.8886 H 1 0.0000 54 H14 3.5776 -6.6576 -1.8832 H 1 0.0000 55 H15 3.6713 -4.7395 -0.0299 H 1 0.0000 56 H16 4.9182 -5.5405 2.1031 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 5 8 1 9 4 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 18 22 ar 25 17 23 2 26 3 24 1 27 2 25 1 28 1 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 ar 40 36 37 ar 41 37 38 ar 42 38 39 ar 43 35 39 ar 44 34 40 2 45 11 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 16 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 28 49 1 54 29 50 1 55 30 51 1 56 31 52 1 57 33 53 1 58 36 54 1 59 37 55 1 60 38 56 1 @MOLECULE Specs-AN-979/15447015_1_4 56 60 0 0 0 SMALL NO_CHARGES VDW energy = 183.215846 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 F1 1.4289 -9.0856 -6.7029 F 1 0.0000 8 F2 -1.2025 -9.7839 -7.0317 F 1 0.0000 9 O1 -2.3940 -11.1630 -5.0900 0.3 1 0.0000 10 C7 -2.4628 -11.6863 -6.4079 C.ar 1 0.0000 11 C8 -1.5076 -12.6262 -6.8815 C.ar 1 0.0000 12 C9 -1.5680 -13.1318 -8.1853 C.ar 1 0.0000 13 C10 -2.5829 -12.7205 -9.0531 C.ar 1 0.0000 14 C11 -3.5398 -11.8013 -8.6072 C.ar 1 0.0000 15 C12 -3.4885 -11.2925 -7.3083 C.ar 1 0.0000 16 N1 -4.3753 -10.4482 -6.8882 N.am 1 0.0000 17 C13 -5.3352 -10.0588 -7.6807 C.2 1 0.0000 18 C14 -6.0175 -11.0490 -8.5790 C.ar 1 0.0000 19 C15 -6.4738 -12.2942 -8.1572 C.ar 1 0.0000 20 C16 -7.0340 -13.0359 -9.2758 C.ar 1 0.0000 21 C17 -7.0307 -12.2804 -10.4412 C.ar 1 0.0000 22 S1 -6.3027 -10.7525 -10.1978 S.2 1 0.0000 23 O2 -5.6808 -8.8792 -7.6915 O.2 1 0.0000 24 F3 -1.1731 -11.9163 -2.8206 F 1 0.0000 25 F4 1.4450 -11.2315 -2.4877 F 1 0.0000 26 O3 2.6370 -9.8640 -4.4620 0.3 1 0.0000 27 C18 3.1781 -10.8882 -3.6401 C.ar 1 0.0000 28 C19 2.8250 -12.2523 -3.8297 C.ar 1 0.0000 29 C20 3.3487 -13.2594 -3.0119 C.ar 1 0.0000 30 C21 4.2419 -12.9390 -1.9853 C.ar 1 0.0000 31 C22 4.6097 -11.6045 -1.7836 C.ar 1 0.0000 32 C23 4.0941 -10.5924 -2.5950 C.ar 1 0.0000 33 N2 4.4351 -9.3558 -2.4179 N.am 1 0.0000 34 C24 5.2724 -9.0406 -1.4675 C.2 1 0.0000 35 C25 5.1402 -7.7224 -0.7584 C.ar 1 0.0000 36 C26 6.2027 -7.0529 -0.1598 C.ar 1 0.0000 37 C27 5.7360 -5.8384 0.4917 C.ar 1 0.0000 38 C28 4.3797 -5.6354 0.2814 C.ar 1 0.0000 39 S2 3.6837 -6.9176 -0.6106 S.2 1 0.0000 40 O4 6.1689 -9.8191 -1.1532 O.2 1 0.0000 41 H1 -0.7210 -12.9525 -6.2166 H 1 0.0000 42 H2 -0.8285 -13.8417 -8.5242 H 1 0.0000 43 H3 -2.6373 -13.1034 -10.0618 H 1 0.0000 44 H4 -4.3267 -11.4839 -9.2766 H 1 0.0000 45 H5 -4.3228 -10.0865 -5.9355 H 1 0.0000 46 H6 -6.4607 -12.7389 -7.1736 H 1 0.0000 47 H7 -7.4236 -14.0430 -9.2939 H 1 0.0000 48 H8 -7.4170 -12.5464 -11.4136 H 1 0.0000 49 H9 2.1380 -12.5099 -4.6228 H 1 0.0000 50 H10 3.0641 -14.2888 -3.1713 H 1 0.0000 51 H11 4.6508 -13.7088 -1.3476 H 1 0.0000 52 H12 5.2999 -11.3556 -0.9910 H 1 0.0000 53 H13 4.0480 -8.6288 -3.0198 H 1 0.0000 54 H14 7.2510 -7.3096 -0.1269 H 1 0.0000 55 H15 6.2990 -5.1293 1.0823 H 1 0.0000 56 H16 3.7666 -4.8076 0.6036 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 5 8 1 9 4 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 18 22 ar 25 17 23 2 26 3 24 1 27 2 25 1 28 1 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 ar 40 36 37 ar 41 37 38 ar 42 38 39 ar 43 35 39 ar 44 34 40 2 45 11 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 16 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 28 49 1 54 29 50 1 55 30 51 1 56 31 52 1 57 33 53 1 58 36 54 1 59 37 55 1 60 38 56 1 @MOLECULE Specs-AN-979/15447015_1_5 56 60 0 0 0 SMALL NO_CHARGES VDW energy = 185.712116 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 F1 1.4289 -9.0856 -6.7029 F 1 0.0000 8 F2 -1.2025 -9.7839 -7.0317 F 1 0.0000 9 O1 -2.3940 -11.1630 -5.0900 0.3 1 0.0000 10 C7 -2.5173 -11.4386 -6.4772 C.ar 1 0.0000 11 C8 -3.5838 -10.8994 -7.2466 C.ar 1 0.0000 12 C9 -3.7126 -11.1822 -8.6114 C.ar 1 0.0000 13 C10 -2.7815 -12.0052 -9.2503 C.ar 1 0.0000 14 C11 -1.7181 -12.5420 -8.5152 C.ar 1 0.0000 15 C12 -1.5807 -12.2647 -7.1541 C.ar 1 0.0000 16 N1 -0.5948 -12.7521 -6.4712 N.am 1 0.0000 17 C13 0.2891 -13.5154 -7.0518 C.2 1 0.0000 18 C14 1.0547 -13.0107 -8.2401 C.ar 1 0.0000 19 C15 1.7991 -13.8260 -9.0874 C.ar 1 0.0000 20 C16 2.4654 -13.0281 -10.1046 C.ar 1 0.0000 21 C17 2.1244 -11.6855 -10.0036 C.ar 1 0.0000 22 S1 1.0908 -11.3977 -8.6723 S.2 1 0.0000 23 O2 0.4946 -14.6497 -6.6248 O.2 1 0.0000 24 F3 -1.1731 -11.9163 -2.8206 F 1 0.0000 25 F4 1.4450 -11.2315 -2.4877 F 1 0.0000 26 O3 2.6370 -9.8640 -4.4620 0.3 1 0.0000 27 C18 2.6894 -8.4610 -4.6766 C.ar 1 0.0000 28 C19 1.6167 -7.6128 -4.2874 C.ar 1 0.0000 29 C20 1.6635 -6.2325 -4.5102 C.ar 1 0.0000 30 C21 2.7804 -5.6558 -5.1223 C.ar 1 0.0000 31 C22 3.8513 -6.4690 -5.5081 C.ar 1 0.0000 32 C23 3.8151 -7.8471 -5.2888 C.ar 1 0.0000 33 N2 4.8056 -8.6049 -5.6376 N.am 1 0.0000 34 C24 4.7498 -9.8907 -5.4211 C.2 1 0.0000 35 C25 5.7805 -10.5497 -4.5486 C.ar 1 0.0000 36 C26 5.6364 -11.8204 -4.0008 C.ar 1 0.0000 37 C27 6.7783 -12.1436 -3.1589 C.ar 1 0.0000 38 C28 7.7329 -11.1371 -3.1853 C.ar 1 0.0000 39 S2 7.2224 -9.8122 -4.1382 S.2 1 0.0000 40 O4 3.8571 -10.5631 -5.9307 O.2 1 0.0000 41 H1 -4.3068 -10.2594 -6.7619 H 1 0.0000 42 H2 -4.5338 -10.7647 -9.1745 H 1 0.0000 43 H3 -2.8730 -12.2310 -10.3028 H 1 0.0000 44 H4 -0.9960 -13.1770 -9.0086 H 1 0.0000 45 H5 -0.5096 -12.5388 -5.4770 H 1 0.0000 46 H6 1.9296 -14.8976 -9.0778 H 1 0.0000 47 H7 3.1510 -13.3480 -10.8752 H 1 0.0000 48 H8 2.4268 -10.8675 -10.6400 H 1 0.0000 49 H9 0.7509 -8.0491 -3.8105 H 1 0.0000 50 H10 0.8359 -5.6072 -4.2098 H 1 0.0000 51 H11 2.8258 -4.5915 -5.3001 H 1 0.0000 52 H12 4.7148 -6.0248 -5.9808 H 1 0.0000 53 H13 5.6293 -8.1963 -6.0795 H 1 0.0000 54 H14 4.8385 -12.5381 -4.1202 H 1 0.0000 55 H15 6.9456 -13.0256 -2.5566 H 1 0.0000 56 H16 8.6954 -11.1113 -2.6976 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 5 8 1 9 4 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 18 22 ar 25 17 23 2 26 3 24 1 27 2 25 1 28 1 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 ar 40 36 37 ar 41 37 38 ar 42 38 39 ar 43 35 39 ar 44 34 40 2 45 11 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 16 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 28 49 1 54 29 50 1 55 30 51 1 56 31 52 1 57 33 53 1 58 36 54 1 59 37 55 1 60 38 56 1 @MOLECULE Specs-AN-979/15447015_1_6 56 60 0 0 0 SMALL NO_CHARGES VDW energy = 185.912200 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 F1 1.4289 -9.0856 -6.7029 F 1 0.0000 8 F2 -1.2025 -9.7839 -7.0317 F 1 0.0000 9 O1 -2.3940 -11.1630 -5.0900 0.3 1 0.0000 10 C7 -2.5825 -12.3290 -4.3023 C.ar 1 0.0000 11 C8 -1.5751 -13.3268 -4.2049 C.ar 1 0.0000 12 C9 -1.7665 -14.4826 -3.4390 C.ar 1 0.0000 13 C10 -2.9634 -14.6761 -2.7444 C.ar 1 0.0000 14 C11 -3.9678 -13.7039 -2.8189 C.ar 1 0.0000 15 C12 -3.7855 -12.5475 -3.5792 C.ar 1 0.0000 16 N1 -4.7078 -11.6415 -3.6452 N.am 1 0.0000 17 C13 -5.8284 -11.8001 -2.9971 C.2 1 0.0000 18 C14 -6.6190 -10.6027 -2.5567 C.ar 1 0.0000 19 C15 -6.0474 -9.3923 -2.1758 C.ar 1 0.0000 20 C16 -7.0760 -8.4561 -1.7502 C.ar 1 0.0000 21 C17 -8.3482 -8.9910 -1.9063 C.ar 1 0.0000 22 S1 -8.2874 -10.6011 -2.4786 S.2 1 0.0000 23 O2 -6.2369 -12.9322 -2.7467 O.2 1 0.0000 24 F3 -1.1731 -11.9163 -2.8206 F 1 0.0000 25 F4 1.4450 -11.2315 -2.4877 F 1 0.0000 26 O3 2.6370 -9.8640 -4.4620 0.3 1 0.0000 27 C18 2.6595 -8.4439 -4.4641 C.ar 1 0.0000 28 C19 1.6656 -7.6876 -3.7845 C.ar 1 0.0000 29 C20 1.6812 -6.2887 -3.7972 C.ar 1 0.0000 30 C21 2.6881 -5.6023 -4.4823 C.ar 1 0.0000 31 C22 3.6809 -6.3245 -5.1528 C.ar 1 0.0000 32 C23 3.6753 -7.7204 -5.1450 C.ar 1 0.0000 33 N2 4.5948 -8.3953 -5.7582 N.am 1 0.0000 34 C24 4.5696 -9.7000 -5.7357 C.2 1 0.0000 35 C25 5.5651 -10.4549 -4.9007 C.ar 1 0.0000 36 C26 5.5755 -11.8397 -4.7678 C.ar 1 0.0000 37 C27 6.6227 -12.2543 -3.8466 C.ar 1 0.0000 38 C28 7.3728 -11.1731 -3.4069 C.ar 1 0.0000 39 S2 6.7745 -9.6980 -4.0315 S.2 1 0.0000 40 O4 3.7348 -10.3115 -6.3972 O.2 1 0.0000 41 H1 -0.6450 -13.1844 -4.7359 H 1 0.0000 42 H2 -0.9884 -15.2290 -3.3835 H 1 0.0000 43 H3 -3.1218 -15.5655 -2.1520 H 1 0.0000 44 H4 -4.8932 -13.8512 -2.2805 H 1 0.0000 45 H5 -4.5576 -10.8021 -4.2056 H 1 0.0000 46 H6 -5.0108 -9.0914 -2.1602 H 1 0.0000 47 H7 -6.9615 -7.4589 -1.3518 H 1 0.0000 48 H8 -9.3010 -8.5205 -1.7160 H 1 0.0000 49 H9 0.8854 -8.2095 -3.2495 H 1 0.0000 50 H10 0.9143 -5.7341 -3.2773 H 1 0.0000 51 H11 2.7084 -4.5226 -4.4994 H 1 0.0000 52 H12 4.4595 -5.7955 -5.6823 H 1 0.0000 53 H13 5.3389 -7.9069 -6.2567 H 1 0.0000 54 H14 4.9466 -12.5835 -5.2340 H 1 0.0000 55 H15 6.8577 -13.2487 -3.4941 H 1 0.0000 56 H16 8.2337 -11.1733 -2.7558 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 5 8 1 9 4 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 18 22 ar 25 17 23 2 26 3 24 1 27 2 25 1 28 1 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 ar 40 36 37 ar 41 37 38 ar 42 38 39 ar 43 35 39 ar 44 34 40 2 45 11 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 16 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 28 49 1 54 29 50 1 55 30 51 1 56 31 52 1 57 33 53 1 58 36 54 1 59 37 55 1 60 38 56 1 @MOLECULE Specs-AN-979/15447015_1_7 56 60 0 0 0 SMALL NO_CHARGES VDW energy = 192.296332 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 F1 1.4289 -9.0856 -6.7029 F 1 0.0000 8 F2 -1.2025 -9.7839 -7.0317 F 1 0.0000 9 O1 -2.3940 -11.1630 -5.0900 0.3 1 0.0000 10 C7 -2.9482 -11.1847 -3.7831 C.ar 1 0.0000 11 C8 -2.7128 -10.1281 -2.8621 C.ar 1 0.0000 12 C9 -3.2483 -10.1562 -1.5692 C.ar 1 0.0000 13 C10 -4.0372 -11.2336 -1.1577 C.ar 1 0.0000 14 C11 -4.2895 -12.2827 -2.0496 C.ar 1 0.0000 15 C12 -3.7607 -12.2629 -3.3413 C.ar 1 0.0000 16 N1 -3.9973 -13.2266 -4.1727 N.am 1 0.0000 17 C13 -4.7383 -14.2366 -3.8099 C.2 1 0.0000 18 C14 -4.4746 -15.6034 -4.3715 C.ar 1 0.0000 19 C15 -3.2111 -16.0663 -4.7266 C.ar 1 0.0000 20 C16 -3.2999 -17.4038 -5.2909 C.ar 1 0.0000 21 C17 -4.6019 -17.8861 -5.2566 C.ar 1 0.0000 22 S1 -5.6870 -16.7227 -4.6299 S.2 1 0.0000 23 O2 -5.6540 -14.0682 -3.0072 O.2 1 0.0000 24 F3 -1.1731 -11.9163 -2.8206 F 1 0.0000 25 F4 1.4450 -11.2315 -2.4877 F 1 0.0000 26 O3 2.6370 -9.8640 -4.4620 0.3 1 0.0000 27 C18 2.7504 -8.5515 -4.9928 C.ar 1 0.0000 28 C19 3.7993 -8.2037 -5.8873 C.ar 1 0.0000 29 C20 3.9177 -6.9074 -6.4002 C.ar 1 0.0000 30 C21 2.9936 -5.9215 -6.0415 C.ar 1 0.0000 31 C22 1.9488 -6.2415 -5.1681 C.ar 1 0.0000 32 C23 1.8209 -7.5322 -4.6521 C.ar 1 0.0000 33 N2 0.8526 -7.8369 -3.8482 N.am 1 0.0000 34 C24 -0.0217 -6.9295 -3.5081 C.2 1 0.0000 35 C25 -0.6087 -6.9351 -2.1248 C.ar 1 0.0000 36 C26 -1.7201 -6.1868 -1.7500 C.ar 1 0.0000 37 C27 -1.9992 -6.3658 -0.3332 C.ar 1 0.0000 38 C28 -1.1349 -7.2842 0.2451 C.ar 1 0.0000 39 S2 0.0244 -7.8491 -0.8779 S.2 1 0.0000 40 O4 -0.3665 -6.0723 -4.3173 O.2 1 0.0000 41 H1 -2.1066 -9.2893 -3.1724 H 1 0.0000 42 H2 -3.0521 -9.3441 -0.8854 H 1 0.0000 43 H3 -4.4537 -11.2658 -0.1615 H 1 0.0000 44 H4 -4.9012 -13.1156 -1.7334 H 1 0.0000 45 H5 -3.6029 -13.1957 -5.1133 H 1 0.0000 46 H6 -2.2485 -15.5854 -4.6394 H 1 0.0000 47 H7 -2.5143 -18.0175 -5.7062 H 1 0.0000 48 H8 -4.9662 -18.8548 -5.5639 H 1 0.0000 49 H9 4.5162 -8.9599 -6.1728 H 1 0.0000 50 H10 4.7244 -6.6640 -7.0755 H 1 0.0000 51 H11 3.0769 -4.9175 -6.4307 H 1 0.0000 52 H12 1.2341 -5.4808 -4.8905 H 1 0.0000 53 H13 0.7747 -8.7851 -3.4800 H 1 0.0000 54 H14 -2.3504 -5.5409 -2.3429 H 1 0.0000 55 H15 -2.7573 -5.8884 0.2717 H 1 0.0000 56 H16 -1.1239 -7.6489 1.2609 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 5 8 1 9 4 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 18 22 ar 25 17 23 2 26 3 24 1 27 2 25 1 28 1 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 ar 40 36 37 ar 41 37 38 ar 42 38 39 ar 43 35 39 ar 44 34 40 2 45 11 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 16 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 28 49 1 54 29 50 1 55 30 51 1 56 31 52 1 57 33 53 1 58 36 54 1 59 37 55 1 60 38 56 1 @MOLECULE Specs-AN-979/15447015_1_8 56 60 0 0 0 SMALL NO_CHARGES VDW energy = 195.249163 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 F1 1.4289 -9.0856 -6.7029 F 1 0.0000 8 F2 -1.2025 -9.7839 -7.0317 F 1 0.0000 9 O1 -2.3940 -11.1630 -5.0900 0.3 1 0.0000 10 C7 -2.9227 -10.1524 -5.9354 C.ar 1 0.0000 11 C8 -2.4231 -8.8223 -5.9000 C.ar 1 0.0000 12 C9 -2.9536 -7.8229 -6.7241 C.ar 1 0.0000 13 C10 -3.9926 -8.1197 -7.6100 C.ar 1 0.0000 14 C11 -4.4964 -9.4244 -7.6684 C.ar 1 0.0000 15 C12 -3.9729 -10.4278 -6.8513 C.ar 1 0.0000 16 N1 -4.4297 -11.6379 -6.9068 N.am 1 0.0000 17 C13 -3.9277 -12.5627 -6.1363 C.2 1 0.0000 18 C14 -4.3908 -12.6904 -4.7143 C.ar 1 0.0000 19 C15 -3.7648 -13.4902 -3.7628 C.ar 1 0.0000 20 C16 -4.4883 -13.4409 -2.5020 C.ar 1 0.0000 21 C17 -5.5593 -12.5587 -2.5630 C.ar 1 0.0000 22 S1 -5.7218 -11.8740 -4.1213 S.2 1 0.0000 23 O2 -3.0740 -13.3302 -6.5759 O.2 1 0.0000 24 F3 -1.1731 -11.9163 -2.8206 F 1 0.0000 25 F4 1.4450 -11.2315 -2.4877 F 1 0.0000 26 O3 2.6370 -9.8640 -4.4620 0.3 1 0.0000 27 C18 3.2880 -10.3829 -5.6127 C.ar 1 0.0000 28 C19 2.8047 -11.5446 -6.2749 C.ar 1 0.0000 29 C20 3.4535 -12.0625 -7.4011 C.ar 1 0.0000 30 C21 4.5986 -11.4372 -7.9033 C.ar 1 0.0000 31 C22 5.0893 -10.2889 -7.2728 C.ar 1 0.0000 32 C23 4.4485 -9.7633 -6.1495 C.ar 1 0.0000 33 N2 4.8935 -8.6970 -5.5649 N.am 1 0.0000 34 C24 5.9582 -8.0981 -6.0246 C.2 1 0.0000 35 C25 7.0304 -7.6418 -5.0759 C.ar 1 0.0000 36 C26 7.3582 -8.3050 -3.8976 C.ar 1 0.0000 37 C27 8.3925 -7.5788 -3.1764 C.ar 1 0.0000 38 C28 8.8245 -6.4673 -3.8855 C.ar 1 0.0000 39 S2 7.9477 -6.2708 -5.3404 S.2 1 0.0000 40 O4 6.0840 -7.9056 -7.2311 O.2 1 0.0000 41 H1 -1.6176 -8.5841 -5.2204 H 1 0.0000 42 H2 -2.5608 -6.8184 -6.6765 H 1 0.0000 43 H3 -4.4102 -7.3552 -8.2490 H 1 0.0000 44 H4 -5.2985 -9.6558 -8.3546 H 1 0.0000 45 H5 -5.1835 -11.8682 -7.5548 H 1 0.0000 46 H6 -2.8750 -14.0958 -3.8455 H 1 0.0000 47 H7 -4.2942 -13.9822 -1.5879 H 1 0.0000 48 H8 -6.2468 -12.2838 -1.7773 H 1 0.0000 49 H9 1.9184 -12.0326 -5.8961 H 1 0.0000 50 H10 3.0713 -12.9481 -7.8865 H 1 0.0000 51 H11 5.1077 -11.8298 -8.7711 H 1 0.0000 52 H12 5.9738 -9.8048 -7.6599 H 1 0.0000 53 H13 4.4131 -8.3270 -4.7445 H 1 0.0000 54 H14 6.9657 -9.2246 -3.4899 H 1 0.0000 55 H15 8.8265 -7.8012 -2.2116 H 1 0.0000 56 H16 9.6027 -5.7658 -3.6260 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 5 8 1 9 4 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 18 22 ar 25 17 23 2 26 3 24 1 27 2 25 1 28 1 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 ar 40 36 37 ar 41 37 38 ar 42 38 39 ar 43 35 39 ar 44 34 40 2 45 11 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 16 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 28 49 1 54 29 50 1 55 30 51 1 56 31 52 1 57 33 53 1 58 36 54 1 59 37 55 1 60 38 56 1 @MOLECULE Specs-AN-979/15447015_1_9 56 60 0 0 0 SMALL NO_CHARGES VDW energy = 196.583980 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 F1 1.4289 -9.0856 -6.7029 F 1 0.0000 8 F2 -1.2025 -9.7839 -7.0317 F 1 0.0000 9 O1 -2.3940 -11.1630 -5.0900 0.3 1 0.0000 10 C7 -2.9968 -10.9780 -3.8180 C.ar 1 0.0000 11 C8 -2.7547 -9.8084 -3.0477 C.ar 1 0.0000 12 C9 -3.3386 -9.6324 -1.7878 C.ar 1 0.0000 13 C10 -4.1837 -10.6124 -1.2609 C.ar 1 0.0000 14 C11 -4.4435 -11.7698 -2.0042 C.ar 1 0.0000 15 C12 -3.8667 -11.9537 -3.2620 C.ar 1 0.0000 16 N1 -4.1097 -13.0185 -3.9570 N.am 1 0.0000 17 C13 -4.9026 -13.9406 -3.4858 C.2 1 0.0000 18 C14 -4.6853 -15.3795 -3.8534 C.ar 1 0.0000 19 C15 -5.5165 -16.4189 -3.4464 C.ar 1 0.0000 20 C16 -5.0033 -17.6950 -3.9190 C.ar 1 0.0000 21 C17 -3.8707 -17.5291 -4.7056 C.ar 1 0.0000 22 S1 -3.4070 -15.8861 -4.8016 S.2 1 0.0000 23 O2 -5.8291 -13.6299 -2.7400 O.2 1 0.0000 24 F3 -1.1731 -11.9163 -2.8206 F 1 0.0000 25 F4 1.4450 -11.2315 -2.4877 F 1 0.0000 26 O3 2.6370 -9.8640 -4.4620 0.3 1 0.0000 27 C18 2.7011 -8.4739 -4.7463 C.ar 1 0.0000 28 C19 1.5449 -7.6498 -4.6713 C.ar 1 0.0000 29 C20 1.6061 -6.2830 -4.9635 C.ar 1 0.0000 30 C21 2.8196 -5.6961 -5.3341 C.ar 1 0.0000 31 C22 3.9723 -6.4852 -5.4082 C.ar 1 0.0000 32 C23 3.9223 -7.8496 -5.1173 C.ar 1 0.0000 33 N2 4.9866 -8.5846 -5.1778 N.am 1 0.0000 34 C24 4.9157 -9.8578 -4.8998 C.2 1 0.0000 35 C25 4.0545 -10.7612 -5.7365 C.ar 1 0.0000 36 C26 3.5917 -10.4345 -7.0072 C.ar 1 0.0000 37 C27 2.7366 -11.4922 -7.5243 C.ar 1 0.0000 38 C28 2.6706 -12.5680 -6.6507 C.ar 1 0.0000 39 S2 3.5544 -12.2685 -5.2177 S.2 1 0.0000 40 O4 5.5505 -10.3182 -3.9545 O.2 1 0.0000 41 H1 -2.1050 -9.0436 -3.4483 H 1 0.0000 42 H2 -3.1363 -8.7373 -1.2189 H 1 0.0000 43 H3 -4.6379 -10.4870 -0.2888 H 1 0.0000 44 H4 -5.0986 -12.5278 -1.5989 H 1 0.0000 45 H5 -3.6797 -13.1364 -4.8748 H 1 0.0000 46 H6 -6.4261 -16.3902 -2.8657 H 1 0.0000 47 H7 -5.3834 -18.6887 -3.7337 H 1 0.0000 48 H8 -3.2989 -18.2834 -5.2248 H 1 0.0000 49 H9 0.6033 -8.0939 -4.3824 H 1 0.0000 50 H10 0.7148 -5.6762 -4.9037 H 1 0.0000 51 H11 2.8773 -4.6422 -5.5630 H 1 0.0000 52 H12 4.9105 -6.0330 -5.6942 H 1 0.0000 53 H13 5.8799 -8.1679 -5.4408 H 1 0.0000 54 H14 3.7803 -9.5566 -7.6069 H 1 0.0000 55 H15 2.1856 -11.5218 -8.4539 H 1 0.0000 56 H16 2.1526 -13.5062 -6.7785 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 5 8 1 9 4 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 18 22 ar 25 17 23 2 26 3 24 1 27 2 25 1 28 1 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 ar 40 36 37 ar 41 37 38 ar 42 38 39 ar 43 35 39 ar 44 34 40 2 45 11 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 16 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 28 49 1 54 29 50 1 55 30 51 1 56 31 52 1 57 33 53 1 58 36 54 1 59 37 55 1 60 38 56 1 @MOLECULE Specs-AN-979/15447015_1_10 56 60 0 0 0 SMALL NO_CHARGES VDW energy = 206.132189 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 F1 1.4289 -9.0856 -6.7029 F 1 0.0000 8 F2 -1.2025 -9.7839 -7.0317 F 1 0.0000 9 O1 -2.3940 -11.1630 -5.0900 0.3 1 0.0000 10 C7 -3.1150 -10.3147 -4.2090 C.ar 1 0.0000 11 C8 -2.5876 -9.0629 -3.7908 C.ar 1 0.0000 12 C9 -3.2927 -8.2328 -2.9116 C.ar 1 0.0000 13 C10 -4.5444 -8.6222 -2.4277 C.ar 1 0.0000 14 C11 -5.0881 -9.8474 -2.8313 C.ar 1 0.0000 15 C12 -4.3928 -10.6813 -3.7086 C.ar 1 0.0000 16 N1 -4.8943 -11.8118 -4.0912 N.am 1 0.0000 17 C13 -6.0650 -12.1886 -3.6572 C.2 1 0.0000 18 C14 -6.4078 -13.6483 -3.5879 C.ar 1 0.0000 19 C15 -7.1709 -14.2194 -2.5739 C.ar 1 0.0000 20 C16 -7.2736 -15.6577 -2.7636 C.ar 1 0.0000 21 C17 -6.6496 -16.0630 -3.9364 C.ar 1 0.0000 22 S1 -5.9018 -14.7501 -4.7368 S.2 1 0.0000 23 O2 -6.8885 -11.3466 -3.3048 O.2 1 0.0000 24 F3 -1.1731 -11.9163 -2.8206 F 1 0.0000 25 F4 1.4450 -11.2315 -2.4877 F 1 0.0000 26 O3 2.6370 -9.8640 -4.4620 0.3 1 0.0000 27 C18 2.8138 -9.7236 -3.0598 C.ar 1 0.0000 28 C19 1.7677 -9.2394 -2.2274 C.ar 1 0.0000 29 C20 1.9463 -9.0895 -0.8480 C.ar 1 0.0000 30 C21 3.1688 -9.4213 -0.2565 C.ar 1 0.0000 31 C22 4.2109 -9.9062 -1.0538 C.ar 1 0.0000 32 C23 4.0424 -10.0609 -2.4309 C.ar 1 0.0000 33 N2 5.0007 -10.5151 -3.1739 N.am 1 0.0000 34 C24 6.1462 -10.8348 -2.6364 C.2 1 0.0000 35 C25 7.3634 -10.9925 -3.5034 C.ar 1 0.0000 36 C26 7.6667 -10.1587 -4.5750 C.ar 1 0.0000 37 C27 8.8760 -10.6118 -5.2454 C.ar 1 0.0000 38 C28 9.4402 -11.7018 -4.5984 C.ar 1 0.0000 39 S2 8.4895 -12.2041 -3.2688 S.2 1 0.0000 40 O4 6.2305 -11.0085 -1.4234 O.2 1 0.0000 41 H1 -1.6219 -8.7519 -4.1622 H 1 0.0000 42 H2 -2.8699 -7.2881 -2.6043 H 1 0.0000 43 H3 -5.0959 -7.9896 -1.7475 H 1 0.0000 44 H4 -6.0570 -10.1489 -2.4595 H 1 0.0000 45 H5 -4.3724 -12.4089 -4.7333 H 1 0.0000 46 H6 -7.6567 -13.7553 -1.7289 H 1 0.0000 47 H7 -7.7496 -16.3923 -2.1310 H 1 0.0000 48 H8 -6.5974 -17.0548 -4.3596 H 1 0.0000 49 H9 0.8182 -8.9837 -2.6752 H 1 0.0000 50 H10 1.1394 -8.7165 -0.2350 H 1 0.0000 51 H11 3.3175 -9.3080 0.8072 H 1 0.0000 52 H12 5.1558 -10.1631 -0.5981 H 1 0.0000 53 H13 4.8603 -10.6212 -4.1788 H 1 0.0000 54 H14 7.1497 -9.2824 -4.9368 H 1 0.0000 55 H15 9.3452 -10.2141 -6.1343 H 1 0.0000 56 H16 10.3536 -12.2253 -4.8365 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 5 8 1 9 4 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 18 22 ar 25 17 23 2 26 3 24 1 27 2 25 1 28 1 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 ar 40 36 37 ar 41 37 38 ar 42 38 39 ar 43 35 39 ar 44 34 40 2 45 11 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 16 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 28 49 1 54 29 50 1 55 30 51 1 56 31 52 1 57 33 53 1 58 36 54 1 59 37 55 1 60 38 56 1 @MOLECULE Ambinter-A2238/0094227_1_1 51 55 0 0 0 SMALL NO_CHARGES VDW energy = -25.807640 @ATOM 1 C1 3.0178 -8.2012 -7.4897 C.3 1 0.0000 2 C2 2.3922 -8.9862 -6.3351 C.3 1 0.0000 3 O1 3.3660 -9.1960 -5.3230 0.3 1 0.0000 4 C3 4.2223 -9.9058 -5.8479 C.2 1 0.0000 5 C4 5.5419 -9.7437 -5.5196 C.ar 1 0.0000 6 C5 5.9378 -9.8364 -4.1827 C.ar 1 0.0000 7 C6 7.2846 -9.6584 -3.8467 C.ar 1 0.0000 8 C7 8.2289 -9.3941 -4.8419 C.ar 1 0.0000 9 C8 7.8189 -9.3112 -6.1772 C.ar 1 0.0000 10 C9 6.4783 -9.4880 -6.5228 C.ar 1 0.0000 11 C10 9.6680 -9.2002 -4.4980 C.ar 1 0.0000 12 O2 10.5876 -8.7827 -5.3475 O.2 1 0.0000 13 C11 11.7583 -8.7226 -4.6628 C.ar 1 0.0000 14 C12 11.5714 -9.1128 -3.3586 C.ar 1 0.0000 15 C13 10.1988 -9.4391 -3.2377 C.ar 1 0.0000 16 C14 13.1132 -8.3132 -5.1332 C.ar 1 0.0000 17 C15 14.2774 -9.1303 -4.8674 C.ar 1 0.0000 18 C16 15.4948 -8.7125 -5.2545 C.ar 1 0.0000 19 N1 15.7308 -7.5391 -5.9480 N.ar 1 0.0000 20 C17 14.6191 -6.6467 -6.4219 C.ar 1 0.0000 21 C18 13.3032 -7.1225 -5.8531 C.ar 1 0.0000 22 C19 12.1264 -6.2365 -6.0885 C.1 1 0.0000 23 N2 10.9496 -5.3504 -6.3253 N.1 1 0.0000 24 N3 14.8848 -5.2559 -5.9863 N.ar 1 0.0000 25 C20 16.2515 -5.3001 -5.6204 C.ar 1 0.0000 26 C21 16.7315 -6.6128 -5.5607 C.ar 1 0.0000 27 C22 18.0281 -6.8823 -5.1504 C.ar 1 0.0000 28 C23 18.8595 -5.8126 -4.8101 C.ar 1 0.0000 29 C24 18.3818 -4.4962 -4.8709 C.ar 1 0.0000 30 C25 17.0673 -4.2350 -5.2721 C.ar 1 0.0000 31 N4 16.4094 -9.5548 -4.8890 N.3 1 0.0000 32 C26 14.1339 -10.4362 -4.1589 C.1 1 0.0000 33 N5 13.9923 -11.7414 -3.4511 N.1 1 0.0000 34 O3 3.8930 -10.7612 -6.6694 O.2 1 0.0000 35 H1 2.2702 -8.0398 -8.2664 H 1 0.0000 36 H2 3.8540 -8.7658 -7.9020 H 1 0.0000 37 H3 3.3747 -7.2386 -7.1234 H 1 0.0000 38 H4 1.5559 -8.4216 -5.9228 H 1 0.0000 39 H5 2.0353 -9.9488 -6.7014 H 1 0.0000 40 H6 5.2152 -10.0428 -3.4076 H 1 0.0000 41 H7 7.5971 -9.7256 -2.8153 H 1 0.0000 42 H8 8.5482 -9.1081 -6.9467 H 1 0.0000 43 H9 6.1564 -9.4311 -7.5522 H 1 0.0000 44 H10 12.2198 -9.2046 -2.5008 H 1 0.0000 45 H11 9.5589 -9.7963 -2.4463 H 1 0.0000 46 H12 18.4055 -7.8936 -5.0896 H 1 0.0000 47 H13 19.8754 -6.0004 -4.4967 H 1 0.0000 48 H14 19.0089 -3.6554 -4.6128 H 1 0.0000 49 H15 16.7761 -3.1953 -5.2837 H 1 0.0000 50 H16 17.3876 -9.3738 -5.1107 H 1 0.0000 51 H17 16.1495 -10.3993 -4.3795 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 21 22 1 25 22 23 3 26 20 24 ar 27 24 25 ar 28 25 26 ar 29 19 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 25 30 ar 35 18 31 1 36 17 32 1 37 32 33 3 38 4 34 2 39 1 35 1 40 1 36 1 41 1 37 1 42 2 38 1 43 2 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 10 43 1 48 14 44 1 49 15 45 1 50 27 46 1 51 28 47 1 52 29 48 1 53 30 49 1 54 31 50 1 55 31 51 1 @MOLECULE Ambinter-A2238/0094227_1_2 51 55 0 0 0 SMALL NO_CHARGES VDW energy = -25.637073 @ATOM 1 C1 3.0178 -8.2012 -7.4897 C.3 1 0.0000 2 C2 2.3922 -8.9862 -6.3351 C.3 1 0.0000 3 O1 3.3660 -9.1960 -5.3230 0.3 1 0.0000 4 C3 2.8335 -9.9641 -4.5237 C.2 1 0.0000 5 C4 3.0777 -9.8347 -3.1825 C.ar 1 0.0000 6 C5 3.2479 -10.9781 -2.3974 C.ar 1 0.0000 7 C6 3.4852 -10.8451 -1.0247 C.ar 1 0.0000 8 C7 3.5561 -9.5770 -0.4426 C.ar 1 0.0000 9 C8 3.3907 -8.4408 -1.2424 C.ar 1 0.0000 10 C9 3.1545 -8.5626 -2.6126 C.ar 1 0.0000 11 C10 3.8065 -9.4202 1.0201 C.ar 1 0.0000 12 O2 3.6832 -8.2839 1.6797 O.2 1 0.0000 13 C11 3.9813 -8.5473 2.9776 C.ar 1 0.0000 14 C12 4.3013 -9.8742 3.1361 C.ar 1 0.0000 15 C13 4.1986 -10.4606 1.8514 C.ar 1 0.0000 16 C14 3.9983 -7.6293 4.1531 C.ar 1 0.0000 17 C15 4.4684 -6.2661 4.0327 C.ar 1 0.0000 18 C16 4.5247 -5.4760 5.1184 C.ar 1 0.0000 19 N1 4.1172 -5.8607 6.3830 N.ar 1 0.0000 20 C17 3.4776 -7.1932 6.6519 C.ar 1 0.0000 21 C18 3.5550 -8.0568 5.4151 C.ar 1 0.0000 22 C19 3.1203 -9.4748 5.5751 C.1 1 0.0000 23 N2 2.6843 -10.8927 5.7356 N.1 1 0.0000 24 N3 4.1771 -7.8569 7.7766 N.ar 1 0.0000 25 C20 4.9181 -6.7966 8.3514 C.ar 1 0.0000 26 C21 4.9173 -5.6599 7.5358 C.ar 1 0.0000 27 C22 5.6455 -4.5316 7.8807 C.ar 1 0.0000 28 C23 6.3731 -4.5421 9.0731 C.ar 1 0.0000 29 C24 6.3741 -5.6789 9.8931 C.ar 1 0.0000 30 C25 5.6480 -6.8181 9.5296 C.ar 1 0.0000 31 N4 5.0116 -4.3131 4.8178 N.3 1 0.0000 32 C26 4.8973 -5.7329 2.7062 C.1 1 0.0000 33 N5 5.3262 -5.1983 1.3815 N.1 1 0.0000 34 O3 2.0817 -10.8501 -4.9297 O.2 1 0.0000 35 H1 2.2702 -8.0398 -8.2664 H 1 0.0000 36 H2 3.8540 -8.7658 -7.9020 H 1 0.0000 37 H3 3.3747 -7.2386 -7.1234 H 1 0.0000 38 H4 1.5559 -8.4216 -5.9228 H 1 0.0000 39 H5 2.0353 -9.9488 -6.7014 H 1 0.0000 40 H6 3.1973 -11.9617 -2.8394 H 1 0.0000 41 H7 3.6146 -11.7245 -0.4116 H 1 0.0000 42 H8 3.4464 -7.4606 -0.7935 H 1 0.0000 43 H9 3.0319 -7.6894 -3.2364 H 1 0.0000 44 H10 4.5872 -10.4833 3.9799 H 1 0.0000 45 H11 4.3487 -11.4465 1.4404 H 1 0.0000 46 H12 5.6611 -3.6522 7.2521 H 1 0.0000 47 H13 6.9396 -3.6704 9.3643 H 1 0.0000 48 H14 6.9295 -5.7067 10.8192 H 1 0.0000 49 H15 5.7085 -7.6529 10.2117 H 1 0.0000 50 H16 5.1178 -3.6022 5.5405 H 1 0.0000 51 H17 5.2881 -4.1097 3.8574 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 21 22 1 25 22 23 3 26 20 24 ar 27 24 25 ar 28 25 26 ar 29 19 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 25 30 ar 35 18 31 1 36 17 32 1 37 32 33 3 38 4 34 2 39 1 35 1 40 1 36 1 41 1 37 1 42 2 38 1 43 2 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 10 43 1 48 14 44 1 49 15 45 1 50 27 46 1 51 28 47 1 52 29 48 1 53 30 49 1 54 31 50 1 55 31 51 1 @MOLECULE Ambinter-A2238/0094227_1_3 51 55 0 0 0 SMALL NO_CHARGES VDW energy = -24.304787 @ATOM 1 C1 3.0178 -8.2012 -7.4897 C.3 1 0.0000 2 C2 2.3922 -8.9862 -6.3351 C.3 1 0.0000 3 O1 3.3660 -9.1960 -5.3230 0.3 1 0.0000 4 C3 2.7375 -9.6422 -4.3646 C.2 1 0.0000 5 C4 3.3914 -9.9576 -3.2035 C.ar 1 0.0000 6 C5 2.6548 -10.3047 -2.0679 C.ar 1 0.0000 7 C6 3.3235 -10.6149 -0.8784 C.ar 1 0.0000 8 C7 4.7193 -10.5826 -0.8270 C.ar 1 0.0000 9 C8 5.4440 -10.2402 -1.9740 C.ar 1 0.0000 10 C9 4.7865 -9.9300 -3.1655 C.ar 1 0.0000 11 C10 5.4455 -10.9091 0.4351 C.ar 1 0.0000 12 O2 6.6959 -10.5688 0.6849 O.2 1 0.0000 13 C11 6.9890 -11.0299 1.9276 C.ar 1 0.0000 14 C12 5.9029 -11.6753 2.4679 C.ar 1 0.0000 15 C13 4.8800 -11.6110 1.4909 C.ar 1 0.0000 16 C14 8.2568 -10.9214 2.7059 C.ar 1 0.0000 17 C15 8.7693 -12.0425 3.4637 C.ar 1 0.0000 18 C16 9.8847 -11.9026 4.2003 C.ar 1 0.0000 19 N1 10.6343 -10.7418 4.2648 N.ar 1 0.0000 20 C17 10.3175 -9.5319 3.4327 C.ar 1 0.0000 21 C18 8.9971 -9.7283 2.7259 C.ar 1 0.0000 22 C19 8.4578 -8.5427 1.9988 C.1 1 0.0000 23 N2 7.9195 -7.3566 1.2708 N.1 1 0.0000 24 N3 10.2504 -8.3374 4.3064 N.ar 1 0.0000 25 C20 10.8684 -8.7880 5.4975 C.ar 1 0.0000 26 C21 11.0565 -10.1743 5.4932 C.ar 1 0.0000 27 C22 11.5812 -10.8284 6.5974 C.ar 1 0.0000 28 C23 11.9367 -10.0731 7.7174 C.ar 1 0.0000 29 C24 11.7511 -8.6838 7.7238 C.ar 1 0.0000 30 C25 11.2074 -8.0343 6.6103 C.ar 1 0.0000 31 N4 10.1569 -12.9977 4.8377 N.3 1 0.0000 32 C26 8.0608 -13.3560 3.4357 C.1 1 0.0000 33 N5 7.3542 -14.6692 3.4089 N.1 1 0.0000 34 O3 1.5206 -9.8061 -4.4498 O.2 1 0.0000 35 H1 2.2702 -8.0398 -8.2664 H 1 0.0000 36 H2 3.8540 -8.7658 -7.9020 H 1 0.0000 37 H3 3.3747 -7.2386 -7.1234 H 1 0.0000 38 H4 1.5559 -8.4216 -5.9228 H 1 0.0000 39 H5 2.0353 -9.9488 -6.7014 H 1 0.0000 40 H6 1.5761 -10.3347 -2.0994 H 1 0.0000 41 H7 2.7605 -10.8809 0.0038 H 1 0.0000 42 H8 6.5225 -10.2161 -1.9353 H 1 0.0000 43 H9 5.3403 -9.6707 -4.0559 H 1 0.0000 44 H10 5.7134 -12.1707 3.4078 H 1 0.0000 45 H11 3.8626 -11.9615 1.4167 H 1 0.0000 46 H12 11.7199 -11.9004 6.6090 H 1 0.0000 47 H13 12.3552 -10.5621 8.5842 H 1 0.0000 48 H14 12.0203 -8.0820 8.5794 H 1 0.0000 49 H15 11.0898 -6.9647 6.6997 H 1 0.0000 50 H16 10.9764 -13.0461 5.4419 H 1 0.0000 51 H17 9.5507 -13.8113 4.7341 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 21 22 1 25 22 23 3 26 20 24 ar 27 24 25 ar 28 25 26 ar 29 19 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 25 30 ar 35 18 31 1 36 17 32 1 37 32 33 3 38 4 34 2 39 1 35 1 40 1 36 1 41 1 37 1 42 2 38 1 43 2 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 10 43 1 48 14 44 1 49 15 45 1 50 27 46 1 51 28 47 1 52 29 48 1 53 30 49 1 54 31 50 1 55 31 51 1 @MOLECULE Ambinter-A2238/0094227_1_4 51 55 0 0 0 SMALL NO_CHARGES VDW energy = -21.656616 @ATOM 1 C1 3.0178 -8.2012 -7.4897 C.3 1 0.0000 2 C2 2.3922 -8.9862 -6.3351 C.3 1 0.0000 3 O1 3.3660 -9.1960 -5.3230 0.3 1 0.0000 4 C3 2.8737 -10.0422 -4.5786 C.2 1 0.0000 5 C4 3.6496 -10.6567 -3.6322 C.ar 1 0.0000 6 C5 5.0411 -10.6339 -3.7581 C.ar 1 0.0000 7 C6 5.8327 -11.2726 -2.7970 C.ar 1 0.0000 8 C7 5.2363 -11.9256 -1.7154 C.ar 1 0.0000 9 C8 3.8419 -11.9342 -1.5986 C.ar 1 0.0000 10 C9 3.0436 -11.2993 -2.5512 C.ar 1 0.0000 11 C10 6.0679 -12.6126 -0.6842 C.ar 1 0.0000 12 O2 7.2442 -13.1621 -0.9204 O.2 1 0.0000 13 C11 7.6859 -13.6697 0.2587 C.ar 1 0.0000 14 C12 6.7680 -13.4373 1.2544 C.ar 1 0.0000 15 C13 5.6914 -12.7484 0.6451 C.ar 1 0.0000 16 C14 8.9541 -14.3924 0.5656 C.ar 1 0.0000 17 C15 9.0258 -15.3561 1.6425 C.ar 1 0.0000 18 C16 10.1940 -15.9535 1.9336 C.ar 1 0.0000 19 N1 11.3700 -15.7447 1.2360 N.ar 1 0.0000 20 C17 11.4350 -14.8820 0.0078 C.ar 1 0.0000 21 C18 10.1199 -14.1640 -0.1833 C.ar 1 0.0000 22 C19 10.0842 -13.1330 -1.2609 C.1 1 0.0000 23 N2 10.0489 -12.1027 -2.3395 N.1 1 0.0000 24 N3 12.5318 -13.8972 0.1555 N.ar 1 0.0000 25 C20 13.2803 -14.4245 1.2350 C.ar 1 0.0000 26 C21 12.5996 -15.4616 1.8820 C.ar 1 0.0000 27 C22 13.1269 -16.0676 3.0120 C.ar 1 0.0000 28 C23 14.3662 -15.6338 3.4888 C.ar 1 0.0000 29 C24 15.0513 -14.5964 2.8414 C.ar 1 0.0000 30 C25 14.5044 -13.9809 1.7103 C.ar 1 0.0000 31 N4 10.0661 -16.7451 2.9518 N.3 1 0.0000 32 C26 7.8068 -15.6873 2.4377 C.1 1 0.0000 33 N5 6.5898 -16.0196 3.2333 N.1 1 0.0000 34 O3 1.6836 -10.3376 -4.6853 O.2 1 0.0000 35 H1 2.2702 -8.0398 -8.2664 H 1 0.0000 36 H2 3.8540 -8.7658 -7.9020 H 1 0.0000 37 H3 3.3747 -7.2386 -7.1234 H 1 0.0000 38 H4 1.5559 -8.4216 -5.9228 H 1 0.0000 39 H5 2.0353 -9.9488 -6.7014 H 1 0.0000 40 H6 5.5104 -10.1295 -4.5893 H 1 0.0000 41 H7 6.9085 -11.2616 -2.8897 H 1 0.0000 42 H8 3.3805 -12.4376 -0.7625 H 1 0.0000 43 H9 1.9670 -11.2973 -2.4636 H 1 0.0000 44 H10 6.7283 -13.6646 2.3087 H 1 0.0000 45 H11 4.7438 -12.3536 0.9759 H 1 0.0000 46 H12 12.6040 -16.8619 3.5263 H 1 0.0000 47 H13 14.7984 -16.0987 4.3620 H 1 0.0000 48 H14 16.0108 -14.2471 3.1937 H 1 0.0000 49 H15 15.0916 -13.1852 1.2767 H 1 0.0000 50 H16 10.8700 -17.2701 3.2939 H 1 0.0000 51 H17 9.1604 -16.8425 3.4104 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 21 22 1 25 22 23 3 26 20 24 ar 27 24 25 ar 28 25 26 ar 29 19 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 25 30 ar 35 18 31 1 36 17 32 1 37 32 33 3 38 4 34 2 39 1 35 1 40 1 36 1 41 1 37 1 42 2 38 1 43 2 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 10 43 1 48 14 44 1 49 15 45 1 50 27 46 1 51 28 47 1 52 29 48 1 53 30 49 1 54 31 50 1 55 31 51 1 @MOLECULE Ambinter-A2238/0094227_1_5 51 55 0 0 0 SMALL NO_CHARGES VDW energy = -21.204436 @ATOM 1 C1 3.0178 -8.2012 -7.4897 C.3 1 0.0000 2 C2 2.3922 -8.9862 -6.3351 C.3 1 0.0000 3 O1 3.3660 -9.1960 -5.3230 0.3 1 0.0000 4 C3 3.9159 -10.2537 -5.6252 C.2 1 0.0000 5 C4 4.7894 -10.8456 -4.7523 C.ar 1 0.0000 6 C5 5.2608 -10.1254 -3.6515 C.ar 1 0.0000 7 C6 6.1630 -10.7269 -2.7668 C.ar 1 0.0000 8 C7 6.5868 -12.0411 -2.9797 C.ar 1 0.0000 9 C8 6.1009 -12.7524 -4.0824 C.ar 1 0.0000 10 C9 5.2001 -12.1618 -4.9701 C.ar 1 0.0000 11 C10 7.5499 -12.6944 -2.0457 C.ar 1 0.0000 12 O2 7.3614 -12.8156 -0.7452 O.2 1 0.0000 13 C11 8.4423 -13.4705 -0.2497 C.ar 1 0.0000 14 C12 9.3287 -13.7637 -1.2578 C.ar 1 0.0000 15 C13 8.7572 -13.2500 -2.4470 C.ar 1 0.0000 16 C14 8.7473 -13.8730 1.1538 C.ar 1 0.0000 17 C15 10.0650 -13.6796 1.7194 C.ar 1 0.0000 18 C16 10.3292 -14.1005 2.9682 C.ar 1 0.0000 19 N1 9.3981 -14.6903 3.8040 N.ar 1 0.0000 20 C17 7.9530 -14.8388 3.4214 C.ar 1 0.0000 21 C18 7.7642 -14.4498 1.9741 C.ar 1 0.0000 22 C19 6.4152 -14.7112 1.3936 C.1 1 0.0000 23 N2 5.0652 -14.9720 0.8139 N.1 1 0.0000 24 N3 7.5315 -16.2442 3.6262 N.ar 1 0.0000 25 C20 8.5696 -16.7657 4.4349 C.ar 1 0.0000 26 C21 9.6597 -15.8919 4.5090 C.ar 1 0.0000 27 C22 10.8132 -16.2437 5.1932 C.ar 1 0.0000 28 C23 10.8641 -17.4880 5.8259 C.ar 1 0.0000 29 C24 9.7727 -18.3646 5.7550 C.ar 1 0.0000 30 C25 8.6184 -18.0069 5.0500 C.ar 1 0.0000 31 N4 11.5684 -13.8796 3.2769 N.3 1 0.0000 32 C26 11.1372 -13.0178 0.9191 C.1 1 0.0000 33 N5 12.2098 -12.3568 0.1209 N.1 1 0.0000 34 O3 3.6819 -10.7797 -6.7131 O.2 1 0.0000 35 H1 2.2702 -8.0398 -8.2664 H 1 0.0000 36 H2 3.8540 -8.7658 -7.9020 H 1 0.0000 37 H3 3.3747 -7.2386 -7.1234 H 1 0.0000 38 H4 1.5559 -8.4216 -5.9228 H 1 0.0000 39 H5 2.0353 -9.9488 -6.7014 H 1 0.0000 40 H6 4.9366 -9.1104 -3.4780 H 1 0.0000 41 H7 6.5336 -10.1752 -1.9158 H 1 0.0000 42 H8 6.4271 -13.7682 -4.2469 H 1 0.0000 43 H9 4.8168 -12.7076 -5.8197 H 1 0.0000 44 H10 10.2841 -14.2643 -1.2972 H 1 0.0000 45 H11 9.0451 -13.2113 -3.4857 H 1 0.0000 46 H12 11.6656 -15.5809 5.2469 H 1 0.0000 47 H13 11.7496 -17.7774 6.3713 H 1 0.0000 48 H14 9.7919 -19.3306 6.2379 H 1 0.0000 49 H15 7.8275 -18.7418 5.0372 H 1 0.0000 50 H16 11.9207 -14.1468 4.1953 H 1 0.0000 51 H17 12.1907 -13.4379 2.6003 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 21 22 1 25 22 23 3 26 20 24 ar 27 24 25 ar 28 25 26 ar 29 19 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 25 30 ar 35 18 31 1 36 17 32 1 37 32 33 3 38 4 34 2 39 1 35 1 40 1 36 1 41 1 37 1 42 2 38 1 43 2 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 10 43 1 48 14 44 1 49 15 45 1 50 27 46 1 51 28 47 1 52 29 48 1 53 30 49 1 54 31 50 1 55 31 51 1 @MOLECULE Ambinter-A2238/0094227_1_6 51 55 0 0 0 SMALL NO_CHARGES VDW energy = -20.395652 @ATOM 1 C1 3.0178 -8.2012 -7.4897 C.3 1 0.0000 2 C2 2.3922 -8.9862 -6.3351 C.3 1 0.0000 3 O1 3.3660 -9.1960 -5.3230 0.3 1 0.0000 4 C3 4.2973 -9.7643 -5.8907 C.2 1 0.0000 5 C4 5.5875 -9.5213 -5.5015 C.ar 1 0.0000 6 C5 6.5884 -10.4462 -5.8105 C.ar 1 0.0000 7 C6 7.9045 -10.2030 -5.4016 C.ar 1 0.0000 8 C7 8.2175 -9.0405 -4.6928 C.ar 1 0.0000 9 C8 7.2061 -8.1198 -4.3967 C.ar 1 0.0000 10 C9 5.8906 -8.3527 -4.8007 C.ar 1 0.0000 11 C10 9.6160 -8.7691 -4.2488 C.ar 1 0.0000 12 O2 10.1677 -7.5707 -4.2139 O.2 1 0.0000 13 C11 11.4319 -7.7323 -3.7466 C.ar 1 0.0000 14 C12 11.6807 -9.0583 -3.4858 C.ar 1 0.0000 15 C13 10.4945 -9.7552 -3.8206 C.ar 1 0.0000 16 C14 12.4927 -6.7118 -3.5057 C.ar 1 0.0000 17 C15 13.8849 -6.9999 -3.7748 C.ar 1 0.0000 18 C16 14.8272 -6.0825 -3.4979 C.ar 1 0.0000 19 N1 14.5618 -4.8217 -2.9945 N.ar 1 0.0000 20 C17 13.1625 -4.3153 -2.7889 C.ar 1 0.0000 21 C18 12.1747 -5.4358 -3.0129 C.ar 1 0.0000 22 C19 10.7531 -5.1366 -2.6742 C.1 1 0.0000 23 N2 9.3311 -4.8362 -2.3363 N.1 1 0.0000 24 N3 13.0268 -3.7897 -1.4105 N.ar 1 0.0000 25 C20 14.3731 -3.6595 -0.9932 C.ar 1 0.0000 26 C21 15.2554 -4.2837 -1.8815 C.ar 1 0.0000 27 C22 16.6160 -4.3354 -1.6201 C.ar 1 0.0000 28 C23 17.0979 -3.7355 -0.4544 C.ar 1 0.0000 29 C24 16.2164 -3.1076 0.4364 C.ar 1 0.0000 30 C25 14.8432 -3.0732 0.1716 C.ar 1 0.0000 31 N4 16.0097 -6.5407 -3.7650 N.3 1 0.0000 32 C26 14.2819 -8.3166 -4.3551 C.1 1 0.0000 33 N5 14.6804 -9.6317 -4.9351 N.1 1 0.0000 34 O3 4.0694 -10.5508 -6.8097 O.2 1 0.0000 35 H1 2.2702 -8.0398 -8.2664 H 1 0.0000 36 H2 3.8540 -8.7658 -7.9020 H 1 0.0000 37 H3 3.3747 -7.2386 -7.1234 H 1 0.0000 38 H4 1.5559 -8.4216 -5.9228 H 1 0.0000 39 H5 2.0353 -9.9488 -6.7014 H 1 0.0000 40 H6 6.3559 -11.3459 -6.3601 H 1 0.0000 41 H7 8.6823 -10.9149 -5.6343 H 1 0.0000 42 H8 7.4474 -7.2209 -3.8499 H 1 0.0000 43 H9 5.1065 -7.6432 -4.5805 H 1 0.0000 44 H10 12.5327 -9.6039 -3.1101 H 1 0.0000 45 H11 10.1772 -10.7859 -3.8086 H 1 0.0000 46 H12 17.3051 -4.8252 -2.2939 H 1 0.0000 47 H13 18.1551 -3.7568 -0.2368 H 1 0.0000 48 H14 16.5692 -2.6373 1.3426 H 1 0.0000 49 H15 14.2329 -2.5778 0.9118 H 1 0.0000 50 H16 16.8307 -5.9581 -3.6051 H 1 0.0000 51 H17 16.1183 -7.4846 -4.1355 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 21 22 1 25 22 23 3 26 20 24 ar 27 24 25 ar 28 25 26 ar 29 19 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 25 30 ar 35 18 31 1 36 17 32 1 37 32 33 3 38 4 34 2 39 1 35 1 40 1 36 1 41 1 37 1 42 2 38 1 43 2 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 10 43 1 48 14 44 1 49 15 45 1 50 27 46 1 51 28 47 1 52 29 48 1 53 30 49 1 54 31 50 1 55 31 51 1 @MOLECULE Ambinter-A2238/0094227_1_7 51 55 0 0 0 SMALL NO_CHARGES VDW energy = -19.950753 @ATOM 1 C1 3.0178 -8.2012 -7.4897 C.3 1 0.0000 2 C2 2.3922 -8.9862 -6.3351 C.3 1 0.0000 3 O1 3.3660 -9.1960 -5.3230 0.3 1 0.0000 4 C3 3.3029 -8.1966 -4.6090 C.2 1 0.0000 5 C4 4.0962 -8.0978 -3.4972 C.ar 1 0.0000 6 C5 3.9013 -7.0438 -2.6006 C.ar 1 0.0000 7 C6 4.7205 -6.9366 -1.4711 C.ar 1 0.0000 8 C7 5.7244 -7.8799 -1.2381 C.ar 1 0.0000 9 C8 5.9033 -8.9340 -2.1408 C.ar 1 0.0000 10 C9 5.0910 -9.0503 -3.2699 C.ar 1 0.0000 11 C10 6.6066 -7.7770 -0.0390 C.ar 1 0.0000 12 O2 6.9118 -6.6451 0.5669 O.2 1 0.0000 13 C11 7.7178 -6.9623 1.6121 C.ar 1 0.0000 14 C12 7.9257 -8.3197 1.6622 C.ar 1 0.0000 15 C13 7.2057 -8.8692 0.5738 C.ar 1 0.0000 16 C14 8.3501 -6.0718 2.6279 C.ar 1 0.0000 17 C15 9.7772 -6.1002 2.8650 C.ar 1 0.0000 18 C16 10.3151 -5.3271 3.8238 C.ar 1 0.0000 19 N1 9.5943 -4.4426 4.6059 N.ar 1 0.0000 20 C17 8.1283 -4.1916 4.3946 C.ar 1 0.0000 21 C18 7.5813 -5.1733 3.3854 C.ar 1 0.0000 22 C19 6.1014 -5.1679 3.1983 C.1 1 0.0000 23 N2 4.6211 -5.1612 3.0109 N.1 1 0.0000 24 N3 7.4128 -4.3399 5.6833 N.ar 1 0.0000 25 C20 8.4647 -4.3004 6.6297 C.ar 1 0.0000 26 C21 9.7188 -4.3971 6.0172 C.ar 1 0.0000 27 C22 10.8810 -4.4503 6.7715 C.ar 1 0.0000 28 C23 10.7800 -4.3894 8.1634 C.ar 1 0.0000 29 C24 9.5249 -4.2905 8.7796 C.ar 1 0.0000 30 C25 8.3568 -4.2521 8.0107 C.ar 1 0.0000 31 N4 11.5927 -5.5251 3.9133 N.3 1 0.0000 32 C26 10.6571 -6.9903 2.0517 C.1 1 0.0000 33 N5 11.5379 -7.8789 1.2399 N.1 1 0.0000 34 O3 2.5257 -7.2856 -4.8935 O.2 1 0.0000 35 H1 2.2702 -8.0398 -8.2664 H 1 0.0000 36 H2 3.8540 -8.7658 -7.9020 H 1 0.0000 37 H3 3.3747 -7.2386 -7.1234 H 1 0.0000 38 H4 1.5559 -8.4216 -5.9228 H 1 0.0000 39 H5 2.0353 -9.9488 -6.7014 H 1 0.0000 40 H6 3.1263 -6.3119 -2.7716 H 1 0.0000 41 H7 4.5775 -6.1230 -0.7758 H 1 0.0000 42 H8 6.6781 -9.6638 -1.9608 H 1 0.0000 43 H9 5.2201 -9.8649 -3.9673 H 1 0.0000 44 H10 8.4834 -8.9714 2.3172 H 1 0.0000 45 H11 7.0502 -9.8589 0.1743 H 1 0.0000 46 H12 11.8543 -4.5367 6.3090 H 1 0.0000 47 H13 11.6735 -4.4203 8.7686 H 1 0.0000 48 H14 9.4256 -4.2413 9.8541 H 1 0.0000 49 H15 7.4314 -4.1839 8.5629 H 1 0.0000 50 H16 12.1420 -5.0095 4.5998 H 1 0.0000 51 H17 12.0483 -6.1973 3.2962 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 21 22 1 25 22 23 3 26 20 24 ar 27 24 25 ar 28 25 26 ar 29 19 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 25 30 ar 35 18 31 1 36 17 32 1 37 32 33 3 38 4 34 2 39 1 35 1 40 1 36 1 41 1 37 1 42 2 38 1 43 2 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 10 43 1 48 14 44 1 49 15 45 1 50 27 46 1 51 28 47 1 52 29 48 1 53 30 49 1 54 31 50 1 55 31 51 1 @MOLECULE Ambinter-A2238/0094227_1_8 51 55 0 0 0 SMALL NO_CHARGES VDW energy = -19.526213 @ATOM 1 C1 3.0178 -8.2012 -7.4897 C.3 1 0.0000 2 C2 2.3922 -8.9862 -6.3351 C.3 1 0.0000 3 O1 3.3660 -9.1960 -5.3230 0.3 1 0.0000 4 C3 3.8228 -8.0792 -5.0849 C.2 1 0.0000 5 C4 5.1644 -7.8435 -5.2258 C.ar 1 0.0000 6 C5 6.0689 -8.9010 -5.0994 C.ar 1 0.0000 7 C6 7.4406 -8.6570 -5.2312 C.ar 1 0.0000 8 C7 7.9033 -7.3648 -5.4923 C.ar 1 0.0000 9 C8 6.9853 -6.3169 -5.6234 C.ar 1 0.0000 10 C9 5.6153 -6.5500 -5.4945 C.ar 1 0.0000 11 C10 9.3631 -7.0896 -5.6334 C.ar 1 0.0000 12 O2 9.9670 -6.0128 -5.1671 O.2 1 0.0000 13 C11 11.2826 -6.1323 -5.4797 C.ar 1 0.0000 14 C12 11.5094 -7.3053 -6.1584 C.ar 1 0.0000 15 C13 10.2505 -7.9431 -6.2747 C.ar 1 0.0000 16 C14 12.4151 -5.2055 -5.1909 C.ar 1 0.0000 17 C15 13.5668 -5.1345 -6.0639 C.ar 1 0.0000 18 C16 14.5983 -4.3311 -5.7523 C.ar 1 0.0000 19 N1 14.6338 -3.5047 -4.6436 N.ar 1 0.0000 20 C17 13.4643 -3.3565 -3.7124 C.ar 1 0.0000 21 C18 12.3991 -4.3682 -4.0636 C.ar 1 0.0000 22 C19 11.2485 -4.4662 -3.1193 C.1 1 0.0000 23 N2 10.0974 -4.5629 -2.1748 N.1 1 0.0000 24 N3 13.9170 -3.5628 -2.3170 N.ar 1 0.0000 25 C20 15.3241 -3.4549 -2.4271 C.ar 1 0.0000 26 C21 15.7428 -3.4590 -3.7620 C.ar 1 0.0000 27 C22 17.0900 -3.4347 -4.0891 C.ar 1 0.0000 28 C23 18.0297 -3.3895 -3.0567 C.ar 1 0.0000 29 C24 17.6130 -3.3833 -1.7184 C.ar 1 0.0000 30 C25 16.2518 -3.4228 -1.3977 C.ar 1 0.0000 31 N4 15.5478 -4.4390 -6.6277 N.3 1 0.0000 32 C26 13.6180 -5.9552 -7.3096 C.1 1 0.0000 33 N5 13.6709 -6.7744 -8.5548 N.1 1 0.0000 34 O3 3.0739 -7.1736 -4.7189 O.2 1 0.0000 35 H1 2.2702 -8.0398 -8.2664 H 1 0.0000 36 H2 3.8540 -8.7658 -7.9020 H 1 0.0000 37 H3 3.3747 -7.2386 -7.1234 H 1 0.0000 38 H4 1.5559 -8.4216 -5.9228 H 1 0.0000 39 H5 2.0353 -9.9488 -6.7014 H 1 0.0000 40 H6 5.7199 -9.9030 -4.9002 H 1 0.0000 41 H7 8.1454 -9.4689 -5.1317 H 1 0.0000 42 H8 7.3421 -5.3184 -5.8262 H 1 0.0000 43 H9 4.9013 -5.7464 -5.6005 H 1 0.0000 44 H10 12.3870 -7.7758 -6.5747 H 1 0.0000 45 H11 9.8889 -8.8591 -6.7146 H 1 0.0000 46 H12 17.4247 -3.4492 -5.1170 H 1 0.0000 47 H13 19.0834 -3.3609 -3.2902 H 1 0.0000 48 H14 18.3237 -3.3478 -0.9057 H 1 0.0000 49 H15 16.0158 -3.4235 -0.3441 H 1 0.0000 50 H16 16.4005 -3.8901 -6.5257 H 1 0.0000 51 H17 15.4411 -5.0735 -7.4190 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 21 22 1 25 22 23 3 26 20 24 ar 27 24 25 ar 28 25 26 ar 29 19 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 25 30 ar 35 18 31 1 36 17 32 1 37 32 33 3 38 4 34 2 39 1 35 1 40 1 36 1 41 1 37 1 42 2 38 1 43 2 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 10 43 1 48 14 44 1 49 15 45 1 50 27 46 1 51 28 47 1 52 29 48 1 53 30 49 1 54 31 50 1 55 31 51 1 @MOLECULE Ambinter-A2238/0094227_1_9 51 55 0 0 0 SMALL NO_CHARGES VDW energy = -19.109405 @ATOM 1 C1 3.0178 -8.2012 -7.4897 C.3 1 0.0000 2 C2 2.3922 -8.9862 -6.3351 C.3 1 0.0000 3 O1 3.3660 -9.1960 -5.3230 0.3 1 0.0000 4 C3 4.2423 -9.8715 -5.8600 C.2 1 0.0000 5 C4 5.4949 -9.9312 -5.3099 C.ar 1 0.0000 6 C5 5.7812 -9.1894 -4.1608 C.ar 1 0.0000 7 C6 7.0651 -9.2414 -3.6065 C.ar 1 0.0000 8 C7 8.0539 -10.0336 -4.1951 C.ar 1 0.0000 9 C8 7.7508 -10.7766 -5.3414 C.ar 1 0.0000 10 C9 6.4731 -10.7323 -5.9016 C.ar 1 0.0000 11 C10 9.4278 -10.0971 -3.6160 C.ar 1 0.0000 12 O2 9.7079 -9.9126 -2.3397 O.2 1 0.0000 13 C11 11.0505 -10.0612 -2.2054 C.ar 1 0.0000 14 C12 11.6257 -10.3414 -3.4214 C.ar 1 0.0000 15 C13 10.5682 -10.3596 -4.3629 C.ar 1 0.0000 16 C14 11.8992 -9.9615 -0.9828 C.ar 1 0.0000 17 C15 11.7474 -10.8941 0.1130 C.ar 1 0.0000 18 C16 12.4866 -10.7497 1.2262 C.ar 1 0.0000 19 N1 13.4460 -9.7688 1.4015 N.ar 1 0.0000 20 C17 13.8234 -8.8078 0.3102 C.ar 1 0.0000 21 C18 12.8765 -8.9610 -0.8566 C.ar 1 0.0000 22 C19 13.0109 -7.9541 -1.9490 C.1 1 0.0000 23 N2 13.1466 -6.9473 -3.0418 N.1 1 0.0000 24 N3 13.7631 -7.4225 0.8317 N.ar 1 0.0000 25 C20 13.7254 -7.6188 2.2330 C.ar 1 0.0000 26 C21 13.5058 -8.9602 2.5643 C.ar 1 0.0000 27 C22 13.3624 -9.3565 3.8851 C.ar 1 0.0000 28 C23 13.4574 -8.3899 4.8890 C.ar 1 0.0000 29 C24 13.6793 -7.0456 4.5602 C.ar 1 0.0000 30 C25 13.8081 -6.6528 3.2236 C.ar 1 0.0000 31 N4 12.1766 -11.6497 2.1057 N.3 1 0.0000 32 C26 10.7676 -12.0159 0.0156 C.1 1 0.0000 33 N5 9.7891 -13.1375 -0.0799 N.1 1 0.0000 34 O3 3.9934 -10.4931 -6.8928 O.2 1 0.0000 35 H1 2.2702 -8.0398 -8.2664 H 1 0.0000 36 H2 3.8540 -8.7658 -7.9020 H 1 0.0000 37 H3 3.3747 -7.2386 -7.1234 H 1 0.0000 38 H4 1.5559 -8.4216 -5.9228 H 1 0.0000 39 H5 2.0353 -9.9488 -6.7014 H 1 0.0000 40 H6 5.0224 -8.5766 -3.6980 H 1 0.0000 41 H7 7.2941 -8.6683 -2.7204 H 1 0.0000 42 H8 8.5141 -11.3897 -5.7961 H 1 0.0000 43 H9 6.2312 -11.3080 -6.7828 H 1 0.0000 44 H10 12.6364 -10.5299 -3.7498 H 1 0.0000 45 H11 10.4864 -10.5198 -5.4263 H 1 0.0000 46 H12 13.1809 -10.3885 4.1515 H 1 0.0000 47 H13 13.3576 -8.6792 5.9244 H 1 0.0000 48 H14 13.7567 -6.2833 5.3215 H 1 0.0000 49 H15 13.9690 -5.5984 3.0558 H 1 0.0000 50 H16 12.6534 -11.6683 3.0064 H 1 0.0000 51 H17 11.4553 -12.3395 1.8958 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 21 22 1 25 22 23 3 26 20 24 ar 27 24 25 ar 28 25 26 ar 29 19 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 25 30 ar 35 18 31 1 36 17 32 1 37 32 33 3 38 4 34 2 39 1 35 1 40 1 36 1 41 1 37 1 42 2 38 1 43 2 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 10 43 1 48 14 44 1 49 15 45 1 50 27 46 1 51 28 47 1 52 29 48 1 53 30 49 1 54 31 50 1 55 31 51 1 @MOLECULE Ambinter-A2238/0094227_1_10 51 55 0 0 0 SMALL NO_CHARGES VDW energy = -18.668582 @ATOM 1 C1 3.0178 -8.2012 -7.4897 C.3 1 0.0000 2 C2 2.3922 -8.9862 -6.3351 C.3 1 0.0000 3 O1 3.3660 -9.1960 -5.3230 0.3 1 0.0000 4 C3 3.5694 -8.0826 -4.8418 C.2 1 0.0000 5 C4 4.7460 -7.8218 -4.1915 C.ar 1 0.0000 6 C5 5.5953 -6.8224 -4.6737 C.ar 1 0.0000 7 C6 6.8033 -6.5650 -4.0157 C.ar 1 0.0000 8 C7 7.1565 -7.2992 -2.8808 C.ar 1 0.0000 9 C8 6.2928 -8.2921 -2.4052 C.ar 1 0.0000 10 C9 5.0854 -8.5560 -3.0538 C.ar 1 0.0000 11 C10 8.4423 -7.0369 -2.1703 C.ar 1 0.0000 12 O2 8.7319 -7.4854 -0.9634 O.2 1 0.0000 13 C11 9.9845 -7.0511 -0.6717 C.ar 1 0.0000 14 C12 10.4907 -6.3127 -1.7141 C.ar 1 0.0000 15 C13 9.4808 -6.2876 -2.7063 C.ar 1 0.0000 16 C14 10.8034 -7.2698 0.5557 C.ar 1 0.0000 17 C15 11.7426 -6.2709 1.0179 C.ar 1 0.0000 18 C16 12.5078 -6.5150 2.0955 C.ar 1 0.0000 19 N1 12.4407 -7.6711 2.8520 N.ar 1 0.0000 20 C17 11.4253 -8.7467 2.5898 C.ar 1 0.0000 21 C18 10.6872 -8.4515 1.3055 C.ar 1 0.0000 22 C19 9.7675 -9.5189 0.8154 C.1 1 0.0000 23 N2 8.8469 -10.5865 0.3265 N.1 1 0.0000 24 N3 12.1102 -10.0565 2.4897 N.ar 1 0.0000 25 C20 13.3849 -9.7840 3.0416 C.ar 1 0.0000 26 C21 13.5932 -8.4116 3.2164 C.ar 1 0.0000 27 C22 14.8069 -7.9254 3.6776 C.ar 1 0.0000 28 C23 15.8214 -8.8358 3.9826 C.ar 1 0.0000 29 C24 15.6148 -10.2115 3.8104 C.ar 1 0.0000 30 C25 14.3917 -10.6919 3.3306 C.ar 1 0.0000 31 N4 13.3118 -5.5245 2.3242 N.3 1 0.0000 32 C26 11.8702 -4.9689 0.2991 C.1 1 0.0000 33 N5 11.9991 -3.6674 -0.4178 N.1 1 0.0000 34 O3 2.7145 -7.2030 -4.9438 O.2 1 0.0000 35 H1 2.2702 -8.0398 -8.2664 H 1 0.0000 36 H2 3.8540 -8.7658 -7.9020 H 1 0.0000 37 H3 3.3747 -7.2386 -7.1234 H 1 0.0000 38 H4 1.5559 -8.4216 -5.9228 H 1 0.0000 39 H5 2.0353 -9.9488 -6.7014 H 1 0.0000 40 H6 5.3290 -6.2485 -5.5485 H 1 0.0000 41 H7 7.4658 -5.7963 -4.3846 H 1 0.0000 42 H8 6.5646 -8.8591 -1.5278 H 1 0.0000 43 H9 4.4116 -9.3170 -2.6882 H 1 0.0000 44 H10 11.4251 -5.8021 -1.8901 H 1 0.0000 45 H11 9.3743 -5.8494 -3.6861 H 1 0.0000 46 H12 14.9824 -6.8663 3.8052 H 1 0.0000 47 H13 16.7709 -8.4784 4.3516 H 1 0.0000 48 H14 16.3861 -10.9316 4.0413 H 1 0.0000 49 H15 14.3174 -11.7633 3.2189 H 1 0.0000 50 H16 13.9583 -5.5635 3.1113 H 1 0.0000 51 H17 13.2969 -4.7058 1.7163 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 8 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 21 22 1 25 22 23 3 26 20 24 ar 27 24 25 ar 28 25 26 ar 29 19 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 25 30 ar 35 18 31 1 36 17 32 1 37 32 33 3 38 4 34 2 39 1 35 1 40 1 36 1 41 1 37 1 42 2 38 1 43 2 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 10 43 1 48 14 44 1 49 15 45 1 50 27 46 1 51 28 47 1 52 29 48 1 53 30 49 1 54 31 50 1 55 31 51 1 @MOLECULE Chembridge-5132953_1_1 54 58 0 0 0 SMALL NO_CHARGES VDW energy = 195.864013 @ATOM 1 O1 -7.5254 7.7604 -3.7144 0.3 1 0.0000 2 C1 -6.3920 8.4390 -3.1940 C.3 1 0.0000 3 C2 -5.2969 7.4236 -2.8610 C.3 1 0.0000 4 C3 -4.3420 8.0252 -1.9039 C.3 1 0.0000 5 C4 -2.9126 8.0491 -2.4423 C.3 1 0.0000 6 C5 -2.9518 8.8714 -3.7441 C.3 1 0.0000 7 C6 -3.9308 8.2236 -4.7488 C.3 1 0.0000 8 N1 -4.5842 7.0475 -4.0960 N.4 1 0.0000 9 C7 -3.5279 6.0233 -3.8328 C.3 1 0.0000 10 C8 -2.5447 6.5893 -2.7806 C.3 1 0.0000 11 C9 -1.5777 8.9146 -4.3466 C.2 1 0.0000 12 C10 -1.3675 9.5773 -5.5385 C.2 1 0.0000 13 C11 -6.7793 9.1770 -1.9556 C.ar 1 0.0000 14 C12 -7.0073 8.4878 -0.7707 C.ar 1 0.0000 15 C13 -7.3573 9.2130 0.3566 C.ar 1 0.0000 16 N2 -7.4871 10.5587 0.3424 N.ar 1 0.0000 17 C14 -7.2876 11.2363 -0.8055 C.ar 1 0.0000 18 C15 -6.9117 10.5697 -1.9907 C.ar 1 0.0000 19 C16 -6.6700 11.2921 -3.1735 C.ar 1 0.0000 20 C17 -6.7849 12.6791 -3.1916 C.ar 1 0.0000 21 C18 -7.1561 13.3472 -2.0323 C.ar 1 0.0000 22 C19 -7.4283 12.6265 -0.8621 C.ar 1 0.0000 23 C20 -7.3950 7.8140 -4.9360 C.2 1 0.0000 24 C21 -8.2025 6.9036 -5.8184 C.3 1 0.0000 25 C22 -8.5890 7.3570 -6.9410 C.3 1 0.0000 26 C23 -9.4679 7.0084 -5.7774 C.3 1 0.0000 27 O2 -6.6034 8.6120 -5.4365 O.2 1 0.0000 28 H1 -6.0186 9.1456 -3.9360 H 1 0.0000 29 H2 -5.7470 6.5362 -2.4166 H 1 0.0000 30 H3 -4.3586 7.4436 -0.9818 H 1 0.0000 31 H4 -4.6537 9.0477 -1.6938 H 1 0.0000 32 H5 -2.2200 8.4783 -1.7190 H 1 0.0000 33 H6 -3.2834 9.8859 -3.5207 H 1 0.0000 34 H7 -3.3843 7.8947 -5.6328 H 1 0.0000 35 H8 -4.6904 8.9493 -5.0407 H 1 0.0000 36 H9 -5.2599 6.6521 -4.7494 H 1 0.0000 37 H10 -2.9912 5.8027 -4.7563 H 1 0.0000 38 H11 -3.9879 5.1111 -3.4533 H 1 0.0000 39 H12 -1.5317 6.5566 -3.1804 H 1 0.0000 40 H13 -2.5994 5.9850 -1.8753 H 1 0.0000 41 H14 -0.7456 8.4236 -3.8422 H 1 0.0000 42 H15 -2.1992 10.0702 -6.0420 H 1 0.0000 43 H16 -0.3693 9.6096 -5.9750 H 1 0.0000 44 H17 -6.9195 7.4125 -0.7096 H 1 0.0000 45 H18 -7.5093 8.5840 1.2213 H 1 0.0000 46 H19 -6.3931 10.7663 -4.0751 H 1 0.0000 47 H20 -6.5874 13.2394 -4.0928 H 1 0.0000 48 H21 -7.2451 14.4235 -1.9976 H 1 0.0000 49 H22 -7.7467 13.2551 -0.0436 H 1 0.0000 50 H23 -7.7746 5.9016 -5.7947 H 1 0.0000 51 H24 -8.5682 6.7339 -7.8345 H 1 0.0000 52 H25 -8.4101 8.3970 -7.2186 H 1 0.0000 53 H26 -10.1054 6.1240 -5.8005 H 1 0.0000 54 H27 -9.9482 7.7870 -5.1831 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 8 9 1 10 9 10 1 11 5 10 1 12 6 11 1 13 11 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 24 26 1 31 23 27 2 32 2 28 1 33 3 29 1 34 4 30 1 35 4 31 1 36 5 32 1 37 6 33 1 38 7 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 9 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 14 44 1 49 15 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 @MOLECULE Chembridge-5132953_1_2 54 58 0 0 0 SMALL NO_CHARGES VDW energy = 196.519972 @ATOM 1 O1 -7.5254 7.7604 -3.7144 0.3 1 0.0000 2 C1 -6.3920 8.4390 -3.1940 C.3 1 0.0000 3 C2 -5.2700 7.4324 -2.9310 C.3 1 0.0000 4 C3 -4.2412 8.0557 -2.0692 C.3 1 0.0000 5 C4 -2.8613 8.0699 -2.7242 C.3 1 0.0000 6 C5 -3.0103 8.8639 -4.0356 C.3 1 0.0000 7 C6 -4.0669 8.1933 -4.9418 C.3 1 0.0000 8 N1 -4.6606 7.0308 -4.2124 N.4 1 0.0000 9 C7 -3.5830 6.0138 -4.0155 C.3 1 0.0000 10 C8 -2.5181 6.6037 -3.0605 C.3 1 0.0000 11 C9 -1.6908 8.8959 -4.7503 C.2 1 0.0000 12 C10 -0.8568 9.9862 -4.6104 C.2 1 0.0000 13 C11 -6.7614 9.1172 -1.9165 C.ar 1 0.0000 14 C12 -7.0879 8.3672 -0.7932 C.ar 1 0.0000 15 C13 -7.4172 9.0373 0.3737 C.ar 1 0.0000 16 N2 -7.4350 10.3868 0.4552 N.ar 1 0.0000 17 C14 -7.1393 11.1250 -0.6329 C.ar 1 0.0000 18 C15 -6.7772 10.5150 -1.8525 C.ar 1 0.0000 19 C16 -6.4345 11.2967 -2.9708 C.ar 1 0.0000 20 C17 -6.4339 12.6862 -2.8898 C.ar 1 0.0000 21 C18 -6.7902 13.2991 -1.6958 C.ar 1 0.0000 22 C19 -7.1627 12.5227 -0.5907 C.ar 1 0.0000 23 C20 -7.3950 7.8140 -4.9360 C.2 1 0.0000 24 C21 -8.1519 6.8580 -5.8150 C.3 1 0.0000 25 C22 -9.2963 6.4706 -5.4205 C.3 1 0.0000 26 C23 -8.0697 5.6182 -5.5501 C.3 1 0.0000 27 O2 -6.6447 8.6493 -5.4393 O.2 1 0.0000 28 H1 -6.0509 9.1830 -3.9146 H 1 0.0000 29 H2 -5.6791 6.5542 -2.4321 H 1 0.0000 30 H3 -4.1798 7.4941 -1.1366 H 1 0.0000 31 H4 -4.5377 9.0821 -1.8559 H 1 0.0000 32 H5 -2.1126 8.5154 -2.0699 H 1 0.0000 33 H6 -3.3255 9.8825 -3.8072 H 1 0.0000 34 H7 -3.5942 7.8462 -5.8607 H 1 0.0000 35 H8 -4.8503 8.9116 -5.1855 H 1 0.0000 36 H9 -5.3867 6.6205 -4.7991 H 1 0.0000 37 H10 -3.1238 5.7741 -4.9753 H 1 0.0000 38 H11 -4.0073 5.1094 -3.5799 H 1 0.0000 39 H12 -1.5414 6.5636 -3.5418 H 1 0.0000 40 H13 -2.4959 6.0188 -2.1411 H 1 0.0000 41 H14 -1.3905 8.0576 -5.3786 H 1 0.0000 42 H15 -1.1559 10.8239 -3.9802 H 1 0.0000 43 H16 0.1020 10.0086 -5.1284 H 1 0.0000 44 H17 -7.0913 7.2867 -0.8091 H 1 0.0000 45 H18 -7.6515 8.3635 1.1846 H 1 0.0000 46 H19 -6.1696 10.8148 -3.9003 H 1 0.0000 47 H20 -6.1586 13.2904 -3.7407 H 1 0.0000 48 H21 -6.7914 14.3739 -1.5843 H 1 0.0000 49 H22 -7.4575 13.1161 0.2621 H 1 0.0000 50 H23 -8.0493 7.1630 -6.8561 H 1 0.0000 51 H24 -10.1258 6.3697 -6.1198 H 1 0.0000 52 H25 -9.6799 6.7584 -4.4404 H 1 0.0000 53 H26 -7.9815 4.8788 -6.3467 H 1 0.0000 54 H27 -7.5341 5.2667 -4.6672 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 8 9 1 10 9 10 1 11 5 10 1 12 6 11 1 13 11 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 24 26 1 31 23 27 2 32 2 28 1 33 3 29 1 34 4 30 1 35 4 31 1 36 5 32 1 37 6 33 1 38 7 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 9 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 14 44 1 49 15 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 @MOLECULE Chembridge-5132953_1_3 54 58 0 0 0 SMALL NO_CHARGES VDW energy = 198.724086 @ATOM 1 O1 -7.5254 7.7604 -3.7144 0.3 1 0.0000 2 C1 -6.3920 8.4390 -3.1940 C.3 1 0.0000 3 C2 -5.3356 7.4172 -2.7683 C.3 1 0.0000 4 C3 -4.3416 8.0733 -1.8901 C.3 1 0.0000 5 C4 -2.9210 7.9787 -2.4435 C.3 1 0.0000 6 C5 -2.9455 8.6616 -3.8239 C.3 1 0.0000 7 C6 -3.9662 7.9557 -4.7443 C.3 1 0.0000 8 N1 -4.6585 6.8837 -3.9647 N.4 1 0.0000 9 C7 -3.6423 5.8475 -3.6071 C.3 1 0.0000 10 C8 -2.6201 6.4770 -2.6309 C.3 1 0.0000 11 C9 -1.5802 8.5819 -4.4425 C.2 1 0.0000 12 C10 -0.4711 8.9676 -3.7179 C.2 1 0.0000 13 C11 -6.7998 9.2547 -2.0122 C.ar 1 0.0000 14 C12 -7.1446 8.6347 -0.8173 C.ar 1 0.0000 15 C13 -7.5096 9.4302 0.2565 C.ar 1 0.0000 16 N2 -7.5448 10.7796 0.1810 N.ar 1 0.0000 17 C14 -7.2315 11.3916 -0.9782 C.ar 1 0.0000 18 C15 -6.8332 10.6502 -2.1106 C.ar 1 0.0000 19 C16 -6.4726 11.3024 -3.3038 C.ar 1 0.0000 20 C17 -6.4899 12.6919 -3.3839 C.ar 1 0.0000 21 C18 -6.8819 13.4334 -2.2772 C.ar 1 0.0000 22 C19 -7.2720 12.7843 -1.0985 C.ar 1 0.0000 23 C20 -7.3950 7.8140 -4.9360 C.2 1 0.0000 24 C21 -8.2025 6.9036 -5.8184 C.3 1 0.0000 25 C22 -9.1778 6.2812 -5.2922 C.3 1 0.0000 26 C23 -7.9140 5.6664 -5.8147 C.3 1 0.0000 27 O2 -6.6034 8.6120 -5.4365 O.2 1 0.0000 28 H1 -5.9760 9.0934 -3.9607 H 1 0.0000 29 H2 -5.8158 6.6014 -2.2284 H 1 0.0000 30 H3 -4.3685 7.5923 -0.9119 H 1 0.0000 31 H4 -4.6068 9.1247 -1.7850 H 1 0.0000 32 H5 -2.1999 8.4504 -1.7768 H 1 0.0000 33 H6 -3.2306 9.7073 -3.7045 H 1 0.0000 34 H7 -3.4477 7.5129 -5.5949 H 1 0.0000 35 H8 -4.6991 8.6794 -5.1025 H 1 0.0000 36 H9 -5.3602 6.4520 -4.5656 H 1 0.0000 37 H10 -3.1297 5.5087 -4.5082 H 1 0.0000 38 H11 -4.1345 5.0008 -3.1291 H 1 0.0000 39 H12 -1.6157 6.3587 -3.0361 H 1 0.0000 40 H13 -2.6862 5.9733 -1.6667 H 1 0.0000 41 H14 -1.4645 8.2183 -5.4634 H 1 0.0000 42 H15 -0.5863 9.3292 -2.6961 H 1 0.0000 43 H16 0.5204 8.9083 -4.1669 H 1 0.0000 44 H17 -7.1352 7.5597 -0.7083 H 1 0.0000 45 H18 -7.7556 8.8512 1.1344 H 1 0.0000 46 H19 -6.1799 10.7204 -4.1650 H 1 0.0000 47 H20 -6.2012 13.1978 -4.2926 H 1 0.0000 48 H21 -6.8981 14.5137 -2.2908 H 1 0.0000 49 H22 -7.5940 13.4679 -0.3268 H 1 0.0000 50 H23 -8.3666 7.3841 -6.7826 H 1 0.0000 51 H24 -10.1207 6.1634 -5.8252 H 1 0.0000 52 H25 -9.3713 6.3434 -4.2202 H 1 0.0000 53 H26 -7.9116 5.0878 -6.7389 H 1 0.0000 54 H27 -7.1605 5.2672 -5.1342 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 8 9 1 10 9 10 1 11 5 10 1 12 6 11 1 13 11 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 24 26 1 31 23 27 2 32 2 28 1 33 3 29 1 34 4 30 1 35 4 31 1 36 5 32 1 37 6 33 1 38 7 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 9 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 14 44 1 49 15 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 @MOLECULE Chembridge-5132953_1_4 54 58 0 0 0 SMALL NO_CHARGES VDW energy = 204.264467 @ATOM 1 O1 -7.5254 7.7604 -3.7144 0.3 1 0.0000 2 C1 -6.3920 8.4390 -3.1940 C.3 1 0.0000 3 C2 -5.1770 7.5097 -3.2343 C.3 1 0.0000 4 C3 -4.1220 8.0396 -2.3422 C.3 1 0.0000 5 C4 -2.8149 8.3152 -3.0832 C.3 1 0.0000 6 C5 -3.1467 9.3405 -4.1837 C.3 1 0.0000 7 C6 -4.2299 8.7710 -5.1269 C.3 1 0.0000 8 N1 -4.6622 7.4345 -4.6141 N.4 1 0.0000 9 C7 -3.4968 6.5043 -4.7177 C.3 1 0.0000 10 C8 -2.3946 6.9861 -3.7445 C.3 1 0.0000 11 C9 -1.9065 9.6399 -4.9745 C.2 1 0.0000 12 C10 -2.0096 10.1044 -6.2697 C.2 1 0.0000 13 C11 -6.6603 8.8460 -1.7831 C.ar 1 0.0000 14 C12 -6.5142 7.9296 -0.7488 C.ar 1 0.0000 15 C13 -6.7661 8.3518 0.5463 C.ar 1 0.0000 16 N2 -7.1501 9.6154 0.8358 N.ar 1 0.0000 17 C14 -7.3142 10.5080 -0.1606 C.ar 1 0.0000 18 C15 -7.0599 10.1577 -1.5035 C.ar 1 0.0000 19 C16 -7.1988 11.1087 -2.5308 C.ar 1 0.0000 20 C17 -7.5769 12.4160 -2.2388 C.ar 1 0.0000 21 C18 -7.8322 12.7732 -0.9214 C.ar 1 0.0000 22 C19 -7.7254 11.8191 0.0990 C.ar 1 0.0000 23 C20 -7.3950 7.8140 -4.9360 C.2 1 0.0000 24 C21 -7.7423 6.6208 -5.7816 C.3 1 0.0000 25 C22 -8.4138 5.6871 -5.2408 C.3 1 0.0000 26 C23 -6.9902 5.6000 -5.7029 C.3 1 0.0000 27 O2 -6.9797 8.8436 -5.4665 O.2 1 0.0000 28 H1 -6.1910 9.3259 -3.7958 H 1 0.0000 29 H2 -5.4695 6.5144 -2.9008 H 1 0.0000 30 H3 -3.9306 7.3092 -1.5555 H 1 0.0000 31 H4 -4.4742 8.9692 -1.8965 H 1 0.0000 32 H5 -2.0440 8.6874 -2.4092 H 1 0.0000 33 H6 -3.5153 10.2578 -3.7235 H 1 0.0000 34 H7 -3.8208 8.6627 -6.1316 H 1 0.0000 35 H8 -5.0850 9.4470 -5.1540 H 1 0.0000 36 H9 -5.4071 7.0851 -5.2166 H 1 0.0000 37 H10 -3.1130 6.5078 -5.7387 H 1 0.0000 38 H11 -3.8083 5.4949 -4.4502 H 1 0.0000 39 H12 -1.4674 7.1359 -4.2967 H 1 0.0000 40 H13 -2.2416 6.2321 -2.9726 H 1 0.0000 41 H14 -0.9245 9.4917 -4.5256 H 1 0.0000 42 H15 -2.9917 10.2548 -6.7182 H 1 0.0000 43 H16 -1.1089 10.3230 -6.8433 H 1 0.0000 44 H17 -6.2129 6.9077 -0.9296 H 1 0.0000 45 H18 -6.6216 7.5654 1.2723 H 1 0.0000 46 H19 -7.0104 10.8223 -3.5549 H 1 0.0000 47 H20 -7.6718 13.1530 -3.0216 H 1 0.0000 48 H21 -8.1159 13.7793 -0.6477 H 1 0.0000 49 H22 -7.9896 12.2091 1.0709 H 1 0.0000 50 H23 -8.0435 6.9546 -6.7744 H 1 0.0000 51 H24 -9.2118 5.1828 -5.7847 H 1 0.0000 52 H25 -8.6592 5.7145 -4.1779 H 1 0.0000 53 H26 -6.7228 5.0298 -6.5930 H 1 0.0000 54 H27 -6.1684 5.5616 -4.9864 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 8 9 1 10 9 10 1 11 5 10 1 12 6 11 1 13 11 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 24 26 1 31 23 27 2 32 2 28 1 33 3 29 1 34 4 30 1 35 4 31 1 36 5 32 1 37 6 33 1 38 7 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 9 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 14 44 1 49 15 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 @MOLECULE Chembridge-5132953_1_5 54 58 0 0 0 SMALL NO_CHARGES VDW energy = 206.053110 @ATOM 1 O1 -7.5254 7.7604 -3.7144 0.3 1 0.0000 2 C1 -6.3920 8.4390 -3.1940 C.3 1 0.0000 3 C2 -5.2969 7.4236 -2.8610 C.3 1 0.0000 4 C3 -4.2531 8.0764 -2.0400 C.3 1 0.0000 5 C4 -2.8726 8.0109 -2.6906 C.3 1 0.0000 6 C5 -2.9995 8.7188 -4.0527 C.3 1 0.0000 7 C6 -4.0722 8.0165 -4.9149 C.3 1 0.0000 8 N1 -4.6967 6.9213 -4.1108 N.4 1 0.0000 9 C7 -3.6462 5.8922 -3.8432 C.3 1 0.0000 10 C8 -2.5673 6.5170 -2.9269 C.3 1 0.0000 11 C9 -1.6788 8.6686 -4.7641 C.2 1 0.0000 12 C10 -1.6393 8.6189 -6.1425 C.2 1 0.0000 13 C11 -6.7793 9.1770 -1.9556 C.ar 1 0.0000 14 C12 -6.5513 8.6164 -0.7047 C.ar 1 0.0000 15 C13 -6.9193 9.3392 0.4184 C.ar 1 0.0000 16 N2 -7.4919 10.5614 0.3392 N.ar 1 0.0000 17 C14 -7.7360 11.1071 -0.8687 C.ar 1 0.0000 18 C15 -7.3737 10.4397 -2.0578 C.ar 1 0.0000 19 C16 -7.5997 11.0362 -3.3117 C.ar 1 0.0000 20 C17 -8.1730 12.3014 -3.4007 C.ar 1 0.0000 21 C18 -8.5360 12.9682 -2.2379 C.ar 1 0.0000 22 C19 -8.3410 12.3621 -0.9899 C.ar 1 0.0000 23 C20 -7.3950 7.8140 -4.9360 C.2 1 0.0000 24 C21 -7.7209 6.6134 -5.7797 C.3 1 0.0000 25 C22 -8.0830 6.8148 -6.9812 C.3 1 0.0000 26 C23 -8.9406 6.2718 -5.8777 C.3 1 0.0000 27 O2 -6.9972 8.8497 -5.4681 O.2 1 0.0000 28 H1 -6.0186 9.1456 -3.9360 H 1 0.0000 29 H2 -5.7293 6.5917 -2.3055 H 1 0.0000 30 H3 -4.2074 7.5772 -1.0717 H 1 0.0000 31 H4 -4.5230 9.1222 -1.8968 H 1 0.0000 32 H5 -2.1133 8.4797 -2.0655 H 1 0.0000 33 H6 -3.2883 9.7582 -3.8939 H 1 0.0000 34 H7 -3.6078 7.5964 -5.8071 H 1 0.0000 35 H8 -4.8364 8.7369 -5.2083 H 1 0.0000 36 H9 -5.4327 6.4915 -4.6708 H 1 0.0000 37 H10 -3.1923 5.5768 -4.7835 H 1 0.0000 38 H11 -4.0944 5.0304 -3.3493 H 1 0.0000 39 H12 -1.5915 6.4195 -3.4017 H 1 0.0000 40 H13 -2.5614 5.9948 -1.9703 H 1 0.0000 41 H14 -0.7510 8.6725 -4.1924 H 1 0.0000 42 H15 -2.5671 8.6171 -6.7146 H 1 0.0000 43 H16 -0.6800 8.5838 -6.6590 H 1 0.0000 44 H17 -6.0998 7.6414 -0.5896 H 1 0.0000 45 H18 -6.6975 8.8161 1.3368 H 1 0.0000 46 H19 -7.3263 10.5081 -4.2131 H 1 0.0000 47 H20 -8.3361 12.7693 -4.3595 H 1 0.0000 48 H21 -8.9722 13.9565 -2.2594 H 1 0.0000 49 H22 -8.7018 12.9626 -0.1680 H 1 0.0000 50 H23 -6.9870 5.8294 -5.5944 H 1 0.0000 51 H24 -7.7329 6.1713 -7.7876 H 1 0.0000 52 H25 -8.2303 7.8269 -7.3614 H 1 0.0000 53 H26 -9.2326 5.2214 -5.8587 H 1 0.0000 54 H27 -9.7310 6.8768 -5.4311 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 8 9 1 10 9 10 1 11 5 10 1 12 6 11 1 13 11 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 24 26 1 31 23 27 2 32 2 28 1 33 3 29 1 34 4 30 1 35 4 31 1 36 5 32 1 37 6 33 1 38 7 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 9 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 14 44 1 49 15 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 @MOLECULE Chembridge-5132953_1_6 54 58 0 0 0 SMALL NO_CHARGES VDW energy = 213.776762 @ATOM 1 O1 -7.5254 7.7604 -3.7144 0.3 1 0.0000 2 C1 -6.3920 8.4390 -3.1940 C.3 1 0.0000 3 C2 -6.5032 9.9329 -3.5058 C.3 1 0.0000 4 C3 -5.6627 10.6977 -2.5579 C.3 1 0.0000 5 C4 -6.4684 11.7170 -1.7545 C.3 1 0.0000 6 C5 -7.5417 10.9186 -0.9908 C.3 1 0.0000 7 C6 -8.4320 10.1431 -1.9874 C.3 1 0.0000 8 N1 -7.9085 10.3591 -3.3714 N.4 1 0.0000 9 C7 -8.0802 11.8056 -3.7065 C.3 1 0.0000 10 C8 -7.1617 12.6378 -2.7802 C.3 1 0.0000 11 C9 -8.3934 11.8649 -0.1957 C.2 1 0.0000 12 C10 -9.6915 11.5227 0.1233 C.2 1 0.0000 13 C11 -5.1529 7.8909 -3.8206 C.ar 1 0.0000 14 C12 -4.2792 8.7317 -4.4993 C.ar 1 0.0000 15 C13 -3.1373 8.1824 -5.0591 C.ar 1 0.0000 16 N2 -2.8478 6.8646 -4.9712 N.ar 1 0.0000 17 C14 -3.6973 6.0359 -4.3323 C.ar 1 0.0000 18 C15 -4.8719 6.5237 -3.7216 C.ar 1 0.0000 19 C16 -5.7317 5.6545 -3.0256 C.ar 1 0.0000 20 C17 -5.4317 4.2997 -2.9161 C.ar 1 0.0000 21 C18 -4.2797 3.8065 -3.5144 C.ar 1 0.0000 22 C19 -3.4390 4.6649 -4.2350 C.ar 1 0.0000 23 C20 -7.3950 7.8140 -4.9360 C.2 1 0.0000 24 C21 -8.1859 6.8881 -5.8173 C.3 1 0.0000 25 C22 -8.7111 7.3750 -6.8672 C.3 1 0.0000 26 C23 -9.4470 6.8603 -5.6665 C.3 1 0.0000 27 O2 -6.6169 8.6247 -5.4374 O.2 1 0.0000 28 H1 -6.3465 8.2958 -2.1139 H 1 0.0000 29 H2 -6.1631 10.1179 -4.5245 H 1 0.0000 30 H3 -4.8932 11.2261 -3.1213 H 1 0.0000 31 H4 -5.1917 10.0004 -1.8659 H 1 0.0000 32 H5 -5.8324 12.2834 -1.0750 H 1 0.0000 33 H6 -7.0554 10.2126 -0.3169 H 1 0.0000 34 H7 -9.4574 10.5074 -1.9230 H 1 0.0000 35 H8 -8.4090 9.0794 -1.7490 H 1 0.0000 36 H9 -8.4742 9.8099 -4.0181 H 1 0.0000 37 H10 -9.1197 12.0979 -3.5525 H 1 0.0000 38 H11 -7.8053 11.9763 -4.7471 H 1 0.0000 39 H12 -7.7602 13.3793 -2.2519 H 1 0.0000 40 H13 -6.4050 13.1411 -3.3818 H 1 0.0000 41 H14 -7.9865 12.8218 0.1307 H 1 0.0000 42 H15 -10.0981 10.5647 -0.2012 H 1 0.0000 43 H16 -10.3094 12.2095 0.7018 H 1 0.0000 44 H17 -4.4682 9.7909 -4.5996 H 1 0.0000 45 H18 -2.5275 8.9196 -5.5601 H 1 0.0000 46 H19 -6.6323 6.0414 -2.5724 H 1 0.0000 47 H20 -6.0809 3.6310 -2.3718 H 1 0.0000 48 H21 -4.0014 2.7648 -3.4441 H 1 0.0000 49 H22 -2.6011 4.1545 -4.6864 H 1 0.0000 50 H23 -7.6636 5.9356 -5.9047 H 1 0.0000 51 H24 -8.7093 6.8194 -7.8044 H 1 0.0000 52 H25 -8.6578 8.4442 -7.0781 H 1 0.0000 53 H26 -9.9964 5.9192 -5.7055 H 1 0.0000 54 H27 -9.9456 7.5438 -4.9777 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 8 9 1 10 9 10 1 11 5 10 1 12 6 11 1 13 11 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 24 26 1 31 23 27 2 32 2 28 1 33 3 29 1 34 4 30 1 35 4 31 1 36 5 32 1 37 6 33 1 38 7 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 9 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 14 44 1 49 15 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 @MOLECULE Chembridge-5132953_1_7 54 58 0 0 0 SMALL NO_CHARGES VDW energy = 214.138708 @ATOM 1 O1 -7.5254 7.7604 -3.7144 0.3 1 0.0000 2 C1 -6.3920 8.4390 -3.1940 C.3 1 0.0000 3 C2 -6.4120 8.3693 -1.6656 C.3 1 0.0000 4 C3 -5.3100 7.4995 -1.1978 C.3 1 0.0000 5 C4 -5.8103 6.3192 -0.3672 C.3 1 0.0000 6 C5 -6.7685 5.5242 -1.2740 C.3 1 0.0000 7 C6 -7.9306 6.4306 -1.7378 C.3 1 0.0000 8 N1 -7.7018 7.8134 -1.2164 N.4 1 0.0000 9 C7 -7.7907 7.7621 0.2748 C.3 1 0.0000 10 C8 -6.6106 6.9160 0.8093 C.3 1 0.0000 11 C9 -7.3229 4.3573 -0.5097 C.2 1 0.0000 12 C10 -6.4785 3.5494 0.2240 C.2 1 0.0000 13 C11 -6.4248 9.8671 -3.6274 C.ar 1 0.0000 14 C12 -7.3883 10.7315 -3.1219 C.ar 1 0.0000 15 C13 -7.3775 12.0505 -3.5453 C.ar 1 0.0000 16 N2 -6.4700 12.5212 -4.4300 N.ar 1 0.0000 17 C14 -5.5428 11.6878 -4.9422 C.ar 1 0.0000 18 C15 -5.4790 10.3351 -4.5464 C.ar 1 0.0000 19 C16 -4.4833 9.4843 -5.0600 C.ar 1 0.0000 20 C17 -3.5351 9.9658 -5.9580 C.ar 1 0.0000 21 C18 -3.5879 11.2947 -6.3572 C.ar 1 0.0000 22 C19 -4.5982 12.1351 -5.8714 C.ar 1 0.0000 23 C20 -7.3950 7.8140 -4.9360 C.2 1 0.0000 24 C21 -8.6096 7.8813 -5.8189 C.3 1 0.0000 25 C22 -9.7176 8.1913 -5.2790 C.3 1 0.0000 26 C23 -9.3627 6.8594 -5.8690 C.3 1 0.0000 27 O2 -6.2708 7.8119 -5.4361 O.2 1 0.0000 28 H1 -5.4824 7.9672 -3.5672 H 1 0.0000 29 H2 -6.2849 9.3705 -1.2544 H 1 0.0000 30 H3 -4.6310 8.0945 -0.5864 H 1 0.0000 31 H4 -4.7748 7.1149 -2.0653 H 1 0.0000 32 H5 -4.9859 5.6995 -0.0159 H 1 0.0000 33 H6 -6.2233 5.1622 -2.1462 H 1 0.0000 34 H7 -8.8735 6.0447 -1.3502 H 1 0.0000 35 H8 -7.9673 6.4515 -2.8274 H 1 0.0000 36 H9 -8.4491 8.4147 -1.5626 H 1 0.0000 37 H10 -8.7353 7.3045 0.5714 H 1 0.0000 38 H11 -7.7330 8.7718 0.6806 H 1 0.0000 39 H12 -6.9988 6.1074 1.4278 H 1 0.0000 40 H13 -5.9550 7.5496 1.4064 H 1 0.0000 41 H14 -8.3923 4.1486 -0.5332 H 1 0.0000 42 H15 -5.4092 3.7592 0.2494 H 1 0.0000 43 H16 -6.8815 2.7028 0.7800 H 1 0.0000 44 H17 -8.1367 10.4022 -2.4154 H 1 0.0000 45 H18 -8.1638 12.6359 -3.0921 H 1 0.0000 46 H19 -4.4541 8.4488 -4.7551 H 1 0.0000 47 H20 -2.7608 9.3208 -6.3446 H 1 0.0000 48 H21 -2.8651 11.7139 -7.0424 H 1 0.0000 49 H22 -4.5560 13.1306 -6.2881 H 1 0.0000 50 H23 -8.3487 8.3667 -6.7591 H 1 0.0000 51 H24 -10.4186 8.8579 -5.7803 H 1 0.0000 52 H25 -9.7986 8.3240 -4.1989 H 1 0.0000 53 H26 -9.7988 6.5292 -6.8123 H 1 0.0000 54 H27 -9.1782 5.9937 -5.2313 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 8 9 1 10 9 10 1 11 5 10 1 12 6 11 1 13 11 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 24 26 1 31 23 27 2 32 2 28 1 33 3 29 1 34 4 30 1 35 4 31 1 36 5 32 1 37 6 33 1 38 7 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 9 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 14 44 1 49 15 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 @MOLECULE Chembridge-5132953_1_8 54 58 0 0 0 SMALL NO_CHARGES VDW energy = 215.122944 @ATOM 1 O1 -7.5254 7.7604 -3.7144 0.3 1 0.0000 2 C1 -6.3920 8.4390 -3.1940 C.3 1 0.0000 3 C2 -5.6518 7.5227 -2.2173 C.3 1 0.0000 4 C3 -4.2770 8.0301 -2.0118 C.3 1 0.0000 5 C4 -3.2126 7.0015 -2.3891 C.3 1 0.0000 6 C5 -3.4400 6.6652 -3.8750 C.3 1 0.0000 7 C6 -4.8681 6.1117 -4.0786 C.3 1 0.0000 8 N1 -5.5944 6.1578 -2.7723 N.4 1 0.0000 9 C7 -4.9160 5.2102 -1.8363 C.3 1 0.0000 10 C8 -3.4943 5.7442 -1.5403 C.3 1 0.0000 11 C9 -2.4403 5.6335 -4.3099 C.2 1 0.0000 12 C10 -1.3119 6.0166 -5.0055 C.2 1 0.0000 13 C11 -6.8353 9.6727 -2.4800 C.ar 1 0.0000 14 C12 -6.8189 9.7237 -1.0914 C.ar 1 0.0000 15 C13 -7.2314 10.8910 -0.4700 C.ar 1 0.0000 16 N2 -7.6498 11.9736 -1.1635 N.ar 1 0.0000 17 C14 -7.6887 11.9294 -2.5100 C.ar 1 0.0000 18 C15 -7.2679 10.7820 -3.2151 C.ar 1 0.0000 19 C16 -7.2781 10.7616 -4.6217 C.ar 1 0.0000 20 C17 -7.6911 11.8781 -5.3429 C.ar 1 0.0000 21 C18 -8.1096 13.0130 -4.6611 C.ar 1 0.0000 22 C19 -8.1305 13.0238 -3.2602 C.ar 1 0.0000 23 C20 -7.3950 7.8140 -4.9360 C.2 1 0.0000 24 C21 -8.5673 7.5215 -5.8302 C.3 1 0.0000 25 C22 -9.7324 7.7193 -5.3625 C.3 1 0.0000 26 C23 -9.1335 6.3903 -5.7135 C.3 1 0.0000 27 O2 -6.3052 8.1062 -5.4269 O.2 1 0.0000 28 H1 -5.7247 8.7128 -4.0119 H 1 0.0000 29 H2 -6.1796 7.5056 -1.2640 H 1 0.0000 30 H3 -4.1544 8.2904 -0.9601 H 1 0.0000 31 H4 -4.1365 8.9198 -2.6247 H 1 0.0000 32 H5 -2.2074 7.3840 -2.2151 H 1 0.0000 33 H6 -3.3147 7.5684 -4.4730 H 1 0.0000 34 H7 -4.8150 5.0817 -4.4317 H 1 0.0000 35 H8 -5.3962 6.7205 -4.8130 H 1 0.0000 36 H9 -6.5488 5.8320 -2.9240 H 1 0.0000 37 H10 -4.8498 4.2233 -2.2961 H 1 0.0000 38 H11 -5.4838 5.1414 -0.9087 H 1 0.0000 39 H12 -2.7628 4.9741 -1.7834 H 1 0.0000 40 H13 -3.4184 5.9987 -0.4833 H 1 0.0000 41 H14 -2.6048 4.5819 -4.0755 H 1 0.0000 42 H15 -1.1460 7.0685 -5.2383 H 1 0.0000 43 H16 -0.5854 5.2673 -5.3201 H 1 0.0000 44 H17 -6.4963 8.8838 -0.4930 H 1 0.0000 45 H18 -7.1782 10.8264 0.6068 H 1 0.0000 46 H19 -6.9627 9.8721 -5.1467 H 1 0.0000 47 H20 -7.6879 11.8724 -6.4223 H 1 0.0000 48 H21 -8.4264 13.9062 -5.1801 H 1 0.0000 49 H22 -8.5147 13.9464 -2.8508 H 1 0.0000 50 H23 -8.3553 7.8822 -6.8365 H 1 0.0000 51 H24 -10.5158 8.1613 -5.9774 H 1 0.0000 52 H25 -9.8777 8.0132 -4.3218 H 1 0.0000 53 H26 -9.4693 5.8374 -6.5913 H 1 0.0000 54 H27 -8.8303 5.6879 -4.9358 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 8 9 1 10 9 10 1 11 5 10 1 12 6 11 1 13 11 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 24 26 1 31 23 27 2 32 2 28 1 33 3 29 1 34 4 30 1 35 4 31 1 36 5 32 1 37 6 33 1 38 7 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 9 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 14 44 1 49 15 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 @MOLECULE Chembridge-5132953_1_9 54 58 0 0 0 SMALL NO_CHARGES VDW energy = 216.097858 @ATOM 1 O1 -7.5254 7.7604 -3.7144 0.3 1 0.0000 2 C1 -6.3920 8.4390 -3.1940 C.3 1 0.0000 3 C2 -6.4275 9.9043 -3.6333 C.3 1 0.0000 4 C3 -5.5464 10.7037 -2.7533 C.3 1 0.0000 5 C4 -6.2965 11.8282 -2.0418 C.3 1 0.0000 6 C5 -7.4071 11.1544 -1.2139 C.3 1 0.0000 7 C6 -8.3387 10.3427 -2.1416 C.3 1 0.0000 8 N1 -7.8088 10.4119 -3.5382 N.4 1 0.0000 9 C7 -7.9073 11.8311 -3.9967 C.3 1 0.0000 10 C8 -6.9448 12.6917 -3.1440 C.3 1 0.0000 11 C9 -8.2070 12.2079 -0.5045 C.2 1 0.0000 12 C10 -7.9775 12.4652 0.8316 C.2 1 0.0000 13 C11 -5.1472 7.7955 -3.7085 C.ar 1 0.0000 14 C12 -4.2183 8.5391 -4.4262 C.ar 1 0.0000 15 C13 -3.0733 7.9037 -4.8785 C.ar 1 0.0000 16 N2 -2.8324 6.5931 -4.6500 N.ar 1 0.0000 17 C14 -3.7350 5.8569 -3.9721 C.ar 1 0.0000 18 C15 -4.9168 6.4369 -3.4646 C.ar 1 0.0000 19 C16 -5.8336 5.6664 -2.7264 C.ar 1 0.0000 20 C17 -5.5843 4.3208 -2.4724 C.ar 1 0.0000 21 C18 -4.4258 3.7372 -2.9680 C.ar 1 0.0000 22 C19 -3.5275 4.4952 -3.7305 C.ar 1 0.0000 23 C20 -7.3950 7.8140 -4.9360 C.2 1 0.0000 24 C21 -8.4280 7.1870 -5.8300 C.3 1 0.0000 25 C22 -8.9713 6.1063 -5.4397 C.3 1 0.0000 26 C23 -8.0501 6.2604 -6.6126 C.3 1 0.0000 27 O2 -6.4190 8.3800 -5.4270 O.2 1 0.0000 28 H1 -6.4046 8.3860 -2.1049 H 1 0.0000 29 H2 -6.0813 9.9834 -4.6635 H 1 0.0000 30 H3 -4.7524 11.1416 -3.3589 H 1 0.0000 31 H4 -5.1096 10.0453 -2.0032 H 1 0.0000 32 H5 -5.6304 12.4176 -1.4125 H 1 0.0000 33 H6 -6.9556 10.4850 -0.4811 H 1 0.0000 34 H7 -9.3439 10.7632 -2.1103 H 1 0.0000 35 H8 -8.3694 9.3036 -1.8126 H 1 0.0000 36 H9 -8.4037 9.8388 -4.1361 H 1 0.0000 37 H10 -8.9300 12.1884 -3.8700 H 1 0.0000 38 H11 -7.6269 11.8974 -5.0477 H 1 0.0000 39 H12 -7.5030 13.5055 -2.6823 H 1 0.0000 40 H13 -6.1651 13.1021 -3.7854 H 1 0.0000 41 H14 -8.9682 12.7706 -1.0446 H 1 0.0000 42 H15 -7.2148 11.9041 1.3715 H 1 0.0000 43 H16 -8.5577 13.2312 1.3462 H 1 0.0000 44 H17 -4.3671 9.5883 -4.6373 H 1 0.0000 45 H18 -2.4188 8.5696 -5.4212 H 1 0.0000 46 H19 -6.7386 6.1225 -2.3535 H 1 0.0000 47 H20 -6.2777 3.7285 -1.8951 H 1 0.0000 48 H21 -4.1859 2.6997 -2.7844 H 1 0.0000 49 H22 -2.6893 3.9182 -4.0923 H 1 0.0000 50 H23 -9.0753 7.9634 -6.2371 H 1 0.0000 51 H24 -10.0370 5.9310 -5.5830 H 1 0.0000 52 H25 -8.6404 5.6090 -4.5266 H 1 0.0000 53 H26 -8.4268 6.1999 -7.6341 H 1 0.0000 54 H27 -7.0289 5.8781 -6.5788 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 8 9 1 10 9 10 1 11 5 10 1 12 6 11 1 13 11 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 24 26 1 31 23 27 2 32 2 28 1 33 3 29 1 34 4 30 1 35 4 31 1 36 5 32 1 37 6 33 1 38 7 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 9 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 14 44 1 49 15 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 @MOLECULE Chembridge-5132953_1_10 54 58 0 0 0 SMALL NO_CHARGES VDW energy = 221.168696 @ATOM 1 O1 -7.5254 7.7604 -3.7144 0.3 1 0.0000 2 C1 -6.3920 8.4390 -3.1940 C.3 1 0.0000 3 C2 -6.3192 9.8454 -3.7923 C.3 1 0.0000 4 C3 -5.2098 10.5929 -3.1597 C.3 1 0.0000 5 C4 -5.6837 11.8755 -2.4785 C.3 1 0.0000 6 C5 -6.7132 11.4486 -1.4153 C.3 1 0.0000 7 C6 -7.8815 10.6915 -2.0855 C.3 1 0.0000 8 N1 -7.5908 10.5502 -3.5455 N.4 1 0.0000 9 C7 -7.5886 11.9184 -4.1475 C.3 1 0.0000 10 C8 -6.3967 12.7120 -3.5614 C.3 1 0.0000 11 C9 -7.2448 12.6681 -0.7201 C.2 1 0.0000 12 C10 -6.3843 13.5028 -0.0370 C.2 1 0.0000 13 C11 -5.1541 7.6834 -3.5474 C.ar 1 0.0000 14 C12 -4.2177 8.2364 -4.4126 C.ar 1 0.0000 15 C13 -3.0795 7.5038 -4.7075 C.ar 1 0.0000 16 N2 -2.8520 6.2762 -4.1886 N.ar 1 0.0000 17 C14 -3.7620 5.7211 -3.3638 C.ar 1 0.0000 18 C15 -4.9376 6.4127 -3.0027 C.ar 1 0.0000 19 C16 -5.8621 5.8380 -2.1115 C.ar 1 0.0000 20 C17 -5.6265 4.5820 -1.5598 C.ar 1 0.0000 21 C18 -4.4742 3.8900 -1.9085 C.ar 1 0.0000 22 C19 -3.5684 4.4471 -2.8206 C.ar 1 0.0000 23 C20 -7.3950 7.8140 -4.9360 C.2 1 0.0000 24 C21 -8.5949 7.6550 -5.8273 C.3 1 0.0000 25 C22 -9.4982 6.8381 -5.4639 C.3 1 0.0000 26 C23 -8.5961 6.6887 -6.6521 C.3 1 0.0000 27 O2 -6.2827 7.9970 -5.4292 O.2 1 0.0000 28 H1 -6.4768 8.5098 -2.1091 H 1 0.0000 29 H2 -6.1450 9.7752 -4.8658 H 1 0.0000 30 H3 -4.4815 10.8537 -3.9281 H 1 0.0000 31 H4 -4.7377 9.9546 -2.4137 H 1 0.0000 32 H5 -4.8529 12.4224 -2.0338 H 1 0.0000 33 H6 -6.2309 10.7956 -0.6873 H 1 0.0000 34 H7 -8.8070 11.2512 -1.9491 H 1 0.0000 35 H8 -7.9849 9.7038 -1.6354 H 1 0.0000 36 H9 -8.3446 10.0123 -3.9724 H 1 0.0000 37 H10 -8.5229 12.4273 -3.9074 H 1 0.0000 38 H11 -7.4839 11.8428 -5.2296 H 1 0.0000 39 H12 -6.7635 13.6373 -3.1183 H 1 0.0000 40 H13 -5.6917 12.9442 -4.3595 H 1 0.0000 41 H14 -8.3102 12.8951 -0.7557 H 1 0.0000 42 H15 -5.3184 13.2772 -0.0031 H 1 0.0000 43 H16 -6.7704 14.3891 0.4666 H 1 0.0000 44 H17 -4.3558 9.2123 -4.8554 H 1 0.0000 45 H18 -2.4183 8.0233 -5.3851 H 1 0.0000 46 H19 -6.7622 6.3757 -1.8530 H 1 0.0000 47 H20 -6.3258 4.1424 -0.8651 H 1 0.0000 48 H21 -4.2450 2.9183 -1.4950 H 1 0.0000 49 H22 -2.7363 3.7949 -3.0411 H 1 0.0000 50 H23 -8.9100 8.6331 -6.1901 H 1 0.0000 51 H24 -10.5538 7.0779 -5.5878 H 1 0.0000 52 H25 -9.3685 6.2148 -4.5777 H 1 0.0000 53 H26 -8.9770 6.8165 -7.6658 H 1 0.0000 54 H27 -7.7905 5.9531 -6.6568 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 3 8 1 9 8 9 1 10 9 10 1 11 5 10 1 12 6 11 1 13 11 12 2 14 2 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 24 26 1 31 23 27 2 32 2 28 1 33 3 29 1 34 4 30 1 35 4 31 1 36 5 32 1 37 6 33 1 38 7 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 9 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 14 44 1 49 15 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 @MOLECULE Ambinter-VGN049562_1_1 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 241.115298 @ATOM 1 C1 2.5167 -7.9255 -5.6235 C.ar 1 0.0000 2 C2 2.6690 -6.9510 -6.6470 C.ar 1 0.0000 3 C3 1.8610 -5.8100 -6.6920 C.ar 1 0.0000 4 C4 0.8740 -5.6080 -5.7230 C.ar 1 0.0000 5 C5 0.7000 -6.5570 -4.7100 C.ar 1 0.0000 6 C6 1.5000 -7.6990 -4.6570 C.ar 1 0.0000 7 C7 1.3142 -8.7187 -3.5838 C.3 1 0.0000 8 C8 0.0060 -4.3950 -5.7570 C.3 1 0.0000 9 C9 -1.4413 -4.7942 -5.4642 C.3 1 0.0000 10 N1 -1.8962 -5.7454 -6.4717 N.4 1 0.0000 11 C10 -2.3648 -4.9990 -7.6597 C.3 1 0.0000 12 C11 -3.5731 -4.1011 -7.3086 C.3 1 0.0000 13 N2 -4.6874 -4.9291 -6.6610 N.4 1 0.0000 14 C12 -4.1767 -5.7347 -5.4631 C.3 1 0.0000 15 C13 -2.9674 -6.5815 -5.8896 C.3 1 0.0000 16 O1 0.4497 -3.4686 -4.7760 0.3 1 0.0000 17 C14 3.7153 -7.1575 -7.6904 C.3 1 0.0000 18 O2 3.3450 -9.0770 -5.5700 0.3 1 0.0000 19 C15 4.5902 -8.6111 -5.0693 C.3 1 0.0000 20 C16 5.0740 -9.5364 -4.0034 C.ar 1 0.0000 21 C17 4.9712 -9.1578 -2.6629 C.ar 1 0.0000 22 C18 5.4354 -10.0207 -1.6625 C.ar 1 0.0000 23 C19 5.9946 -11.2549 -2.0037 C.ar 1 0.0000 24 C20 6.0857 -11.6229 -3.3504 C.ar 1 0.0000 25 C21 5.6235 -10.7701 -4.3548 C.ar 1 0.0000 26 H1 1.9976 -5.0807 -7.4768 H 1 0.0000 27 H2 -0.0627 -6.4027 -3.9610 H 1 0.0000 28 H3 2.0334 -9.5261 -3.7214 H 1 0.0000 29 H4 0.3023 -9.1206 -3.6358 H 1 0.0000 30 H5 1.4711 -8.2543 -2.6103 H 1 0.0000 31 H6 0.0640 -3.9340 -6.7430 H 1 0.0000 32 H7 -2.0746 -3.9068 -5.4901 H 1 0.0000 33 H8 -1.4988 -5.2543 -4.4785 H 1 0.0000 34 H9 -1.1202 -6.3477 -6.7450 H 1 0.0000 35 H10 -2.6607 -5.7075 -8.4326 H 1 0.0000 36 H11 -1.5534 -4.3736 -8.0288 H 1 0.0000 37 H12 -3.9529 -3.6397 -8.2201 H 1 0.0000 38 H13 -3.2532 -3.3249 -6.6129 H 1 0.0000 39 H14 -5.0651 -5.5742 -7.3548 H 1 0.0000 40 H15 -5.4248 -4.2995 -6.3447 H 1 0.0000 41 H16 -4.9685 -6.3893 -5.1010 H 1 0.0000 42 H17 -3.8777 -5.0510 -4.6677 H 1 0.0000 43 H18 -3.2903 -7.3107 -6.6327 H 1 0.0000 44 H19 -2.5738 -7.1027 -5.0163 H 1 0.0000 45 H20 0.3722 -3.9409 -3.9321 H 1 0.0000 46 H21 3.6977 -6.3239 -8.3925 H 1 0.0000 47 H22 3.5172 -8.0868 -8.2246 H 1 0.0000 48 H23 4.6952 -7.2127 -7.2164 H 1 0.0000 49 H24 5.3190 -8.5778 -5.8793 H 1 0.0000 50 H25 4.4633 -7.6123 -4.6538 H 1 0.0000 51 H26 4.5373 -8.2077 -2.3897 H 1 0.0000 52 H27 5.3626 -9.7340 -0.6251 H 1 0.0000 53 H28 6.3585 -11.9269 -1.2408 H 1 0.0000 54 H29 6.5172 -12.5762 -3.6152 H 1 0.0000 55 H30 5.6854 -11.0515 -5.3957 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_1_2 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 246.377652 @ATOM 1 C1 2.5167 -7.9255 -5.6235 C.ar 1 0.0000 2 C2 2.6690 -6.9510 -6.6470 C.ar 1 0.0000 3 C3 1.8610 -5.8100 -6.6920 C.ar 1 0.0000 4 C4 0.8740 -5.6080 -5.7230 C.ar 1 0.0000 5 C5 0.7000 -6.5570 -4.7100 C.ar 1 0.0000 6 C6 1.5000 -7.6990 -4.6570 C.ar 1 0.0000 7 C7 1.3142 -8.7187 -3.5838 C.3 1 0.0000 8 C8 0.0060 -4.3950 -5.7570 C.3 1 0.0000 9 C9 0.8708 -3.1434 -5.5978 C.3 1 0.0000 10 N1 0.0188 -1.9598 -5.6074 N.4 1 0.0000 11 C10 0.7965 -0.8127 -6.1246 C.3 1 0.0000 12 C11 1.9972 -0.4971 -5.2037 C.3 1 0.0000 13 N2 1.5263 -0.2820 -3.7620 N.4 1 0.0000 14 C12 0.6811 -1.4548 -3.2569 C.3 1 0.0000 15 C13 -0.4746 -1.7158 -4.2354 C.3 1 0.0000 16 O1 -0.6820 -4.3408 -6.9984 0.3 1 0.0000 17 C14 3.7153 -7.1575 -7.6904 C.3 1 0.0000 18 O2 3.3450 -9.0770 -5.5700 0.3 1 0.0000 19 C15 4.5827 -8.6155 -5.0470 C.3 1 0.0000 20 C16 4.4711 -8.4663 -3.5666 C.ar 1 0.0000 21 C17 4.3210 -7.1936 -3.0112 C.ar 1 0.0000 22 C18 4.2277 -7.0517 -1.6213 C.ar 1 0.0000 23 C19 4.2807 -8.1775 -0.7954 C.ar 1 0.0000 24 C20 4.4257 -9.4464 -1.3665 C.ar 1 0.0000 25 C21 4.5173 -9.5980 -2.7515 C.ar 1 0.0000 26 H1 1.9976 -5.0807 -7.4768 H 1 0.0000 27 H2 -0.0627 -6.4027 -3.9610 H 1 0.0000 28 H3 2.0334 -9.5261 -3.7214 H 1 0.0000 29 H4 0.3023 -9.1206 -3.6358 H 1 0.0000 30 H5 1.4711 -8.2543 -2.6103 H 1 0.0000 31 H6 -0.7178 -4.4430 -4.9435 H 1 0.0000 32 H7 1.5815 -3.0863 -6.4228 H 1 0.0000 33 H8 1.4117 -3.1935 -4.6535 H 1 0.0000 34 H9 -0.7795 -2.1210 -6.2207 H 1 0.0000 35 H10 0.1495 0.0621 -6.1782 H 1 0.0000 36 H11 1.1666 -1.0547 -7.1198 H 1 0.0000 37 H12 2.4919 0.4071 -5.5579 H 1 0.0000 38 H13 2.6989 -1.3312 -5.2306 H 1 0.0000 39 H14 0.9661 0.5693 -3.7212 H 1 0.0000 40 H15 2.3432 -0.1809 -3.1598 H 1 0.0000 41 H16 0.2774 -1.2153 -2.2740 H 1 0.0000 42 H17 1.3046 -2.3469 -3.1866 H 1 0.0000 43 H18 -1.1330 -0.8470 -4.2455 H 1 0.0000 44 H19 -1.0327 -2.5905 -3.8997 H 1 0.0000 45 H20 0.0165 -4.3002 -7.6705 H 1 0.0000 46 H21 3.6977 -6.3239 -8.3925 H 1 0.0000 47 H22 3.5172 -8.0868 -8.2246 H 1 0.0000 48 H23 4.6952 -7.2127 -7.2164 H 1 0.0000 49 H24 5.3678 -9.3345 -5.2813 H 1 0.0000 50 H25 4.8280 -7.6521 -5.4922 H 1 0.0000 51 H26 4.2754 -6.3184 -3.6418 H 1 0.0000 52 H27 4.1150 -6.0717 -1.1845 H 1 0.0000 53 H28 4.2128 -8.0796 0.2778 H 1 0.0000 54 H29 4.4664 -10.3169 -0.7295 H 1 0.0000 55 H30 4.6229 -10.5756 -3.1983 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_1_3 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 252.631811 @ATOM 1 C1 2.5167 -7.9255 -5.6235 C.ar 1 0.0000 2 C2 2.6690 -6.9510 -6.6470 C.ar 1 0.0000 3 C3 1.8610 -5.8100 -6.6920 C.ar 1 0.0000 4 C4 0.8740 -5.6080 -5.7230 C.ar 1 0.0000 5 C5 0.7000 -6.5570 -4.7100 C.ar 1 0.0000 6 C6 1.5000 -7.6990 -4.6570 C.ar 1 0.0000 7 C7 1.3142 -8.7187 -3.5838 C.3 1 0.0000 8 C8 0.0060 -4.3950 -5.7570 C.3 1 0.0000 9 C9 -0.5402 -4.1972 -7.1721 C.3 1 0.0000 10 N1 -1.6483 -3.2497 -7.1370 N.4 1 0.0000 11 C10 -2.4231 -3.3707 -8.3912 C.3 1 0.0000 12 C11 -1.5546 -3.0043 -9.6164 C.3 1 0.0000 13 N2 -0.9386 -1.6127 -9.4412 N.4 1 0.0000 14 C12 -0.1817 -1.4866 -8.1161 C.3 1 0.0000 15 C13 -1.1054 -1.8868 -6.9552 C.3 1 0.0000 16 O1 -1.0750 -4.5618 -4.8509 0.3 1 0.0000 17 C14 3.7153 -7.1575 -7.6904 C.3 1 0.0000 18 O2 3.3450 -9.0770 -5.5700 0.3 1 0.0000 19 C15 3.0770 -9.7789 -6.7758 C.3 1 0.0000 20 C16 3.0745 -11.2463 -6.5057 C.ar 1 0.0000 21 C17 4.2776 -11.9552 -6.5366 C.ar 1 0.0000 22 C18 4.2746 -13.3344 -6.2945 C.ar 1 0.0000 23 C19 3.0751 -13.9965 -6.0199 C.ar 1 0.0000 24 C20 1.8787 -13.2721 -5.9868 C.ar 1 0.0000 25 C21 1.8720 -11.8963 -6.2247 C.ar 1 0.0000 26 H1 1.9976 -5.0807 -7.4768 H 1 0.0000 27 H2 -0.0627 -6.4027 -3.9610 H 1 0.0000 28 H3 2.0334 -9.5261 -3.7214 H 1 0.0000 29 H4 0.3023 -9.1206 -3.6358 H 1 0.0000 30 H5 1.4711 -8.2543 -2.6103 H 1 0.0000 31 H6 0.5902 -3.5217 -5.4671 H 1 0.0000 32 H7 -0.8914 -5.1529 -7.5621 H 1 0.0000 33 H8 0.2490 -3.8090 -7.8149 H 1 0.0000 34 H9 -2.2580 -3.4691 -6.3498 H 1 0.0000 35 H10 -3.2793 -2.6984 -8.3482 H 1 0.0000 36 H11 -2.7700 -4.3975 -8.4966 H 1 0.0000 37 H12 -2.1770 -3.0109 -10.5111 H 1 0.0000 38 H13 -0.7558 -3.7388 -9.7224 H 1 0.0000 39 H14 -1.6838 -0.9167 -9.4624 H 1 0.0000 40 H15 -0.2899 -1.4401 -10.2092 H 1 0.0000 41 H16 0.1457 -0.4565 -7.9810 H 1 0.0000 42 H17 0.6874 -2.1455 -8.1312 H 1 0.0000 43 H18 -1.9337 -1.1802 -6.9021 H 1 0.0000 44 H19 -0.5392 -1.8533 -6.0237 H 1 0.0000 45 H20 -1.5469 -5.3487 -5.1659 H 1 0.0000 46 H21 3.6977 -6.3239 -8.3925 H 1 0.0000 47 H22 3.5172 -8.0868 -8.2246 H 1 0.0000 48 H23 4.6952 -7.2127 -7.2164 H 1 0.0000 49 H24 2.1030 -9.4793 -7.1629 H 1 0.0000 50 H25 3.8470 -9.5455 -7.5101 H 1 0.0000 51 H26 5.2096 -11.4513 -6.7443 H 1 0.0000 52 H27 5.1992 -13.8895 -6.3199 H 1 0.0000 53 H28 3.0606 -15.0602 -5.8348 H 1 0.0000 54 H29 0.9515 -13.7825 -5.7745 H 1 0.0000 55 H30 0.9523 -11.3309 -6.1942 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_1_4 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 256.314120 @ATOM 1 C1 2.5167 -7.9255 -5.6235 C.ar 1 0.0000 2 C2 2.6690 -6.9510 -6.6470 C.ar 1 0.0000 3 C3 1.8610 -5.8100 -6.6920 C.ar 1 0.0000 4 C4 0.8740 -5.6080 -5.7230 C.ar 1 0.0000 5 C5 0.7000 -6.5570 -4.7100 C.ar 1 0.0000 6 C6 1.5000 -7.6990 -4.6570 C.ar 1 0.0000 7 C7 1.3142 -8.7187 -3.5838 C.3 1 0.0000 8 C8 0.0060 -4.3950 -5.7570 C.3 1 0.0000 9 C9 -1.4303 -4.8038 -6.0882 C.3 1 0.0000 10 N1 -1.6073 -4.8270 -7.5356 N.4 1 0.0000 11 C10 -1.9829 -3.4721 -7.9951 C.3 1 0.0000 12 C11 -3.3327 -3.0337 -7.3823 C.3 1 0.0000 13 N2 -4.4188 -4.0732 -7.6764 N.4 1 0.0000 14 C12 -3.9961 -5.4789 -7.2406 C.3 1 0.0000 15 C13 -2.6405 -5.8287 -7.8741 C.3 1 0.0000 16 O1 0.0364 -3.7563 -4.4887 0.3 1 0.0000 17 C14 3.7153 -7.1575 -7.6904 C.3 1 0.0000 18 O2 3.3450 -9.0770 -5.5700 0.3 1 0.0000 19 C15 4.6720 -8.5729 -5.5132 C.3 1 0.0000 20 C16 5.4994 -9.4513 -4.6356 C.ar 1 0.0000 21 C17 5.7724 -9.0552 -3.3243 C.ar 1 0.0000 22 C18 6.5583 -9.8735 -2.5036 C.ar 1 0.0000 23 C19 7.0631 -11.0811 -2.9930 C.ar 1 0.0000 24 C20 6.7765 -11.4673 -4.3067 C.ar 1 0.0000 25 C21 5.9919 -10.6590 -5.1318 C.ar 1 0.0000 26 H1 1.9976 -5.0807 -7.4768 H 1 0.0000 27 H2 -0.0627 -6.4027 -3.9610 H 1 0.0000 28 H3 2.0334 -9.5261 -3.7214 H 1 0.0000 29 H4 0.3023 -9.1206 -3.6358 H 1 0.0000 30 H5 1.4711 -8.2543 -2.6103 H 1 0.0000 31 H6 0.3731 -3.7065 -6.5182 H 1 0.0000 32 H7 -2.1225 -4.0847 -5.6489 H 1 0.0000 33 H8 -1.6284 -5.7952 -5.6824 H 1 0.0000 34 H9 -0.7301 -5.0953 -7.9807 H 1 0.0000 35 H10 -2.0693 -3.4746 -9.0811 H 1 0.0000 36 H11 -1.2100 -2.7675 -7.6918 H 1 0.0000 37 H12 -3.6268 -2.0764 -7.8123 H 1 0.0000 38 H13 -3.2196 -2.9294 -6.3029 H 1 0.0000 39 H14 -4.6053 -4.0813 -8.6791 H 1 0.0000 40 H15 -5.2680 -3.8138 -7.1745 H 1 0.0000 41 H16 -4.7450 -6.2005 -7.5644 H 1 0.0000 42 H17 -3.9069 -5.5099 -6.1540 H 1 0.0000 43 H18 -2.7552 -5.8664 -8.9574 H 1 0.0000 44 H19 -2.3196 -6.8048 -7.5087 H 1 0.0000 45 H20 -0.2998 -4.4199 -3.8659 H 1 0.0000 46 H21 3.6977 -6.3239 -8.3925 H 1 0.0000 47 H22 3.5172 -8.0868 -8.2246 H 1 0.0000 48 H23 4.6952 -7.2127 -7.2164 H 1 0.0000 49 H24 5.0987 -8.5565 -6.5162 H 1 0.0000 50 H25 4.6590 -7.5621 -5.1076 H 1 0.0000 51 H26 5.3836 -8.1256 -2.9365 H 1 0.0000 52 H27 6.7764 -9.5729 -1.4908 H 1 0.0000 53 H28 7.6727 -11.7184 -2.3700 H 1 0.0000 54 H29 7.1656 -12.4000 -4.6858 H 1 0.0000 55 H30 5.7621 -10.9550 -6.1448 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_1_5 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 258.388260 @ATOM 1 C1 2.5167 -7.9255 -5.6235 C.ar 1 0.0000 2 C2 2.6690 -6.9510 -6.6470 C.ar 1 0.0000 3 C3 1.8610 -5.8100 -6.6920 C.ar 1 0.0000 4 C4 0.8740 -5.6080 -5.7230 C.ar 1 0.0000 5 C5 0.7000 -6.5570 -4.7100 C.ar 1 0.0000 6 C6 1.5000 -7.6990 -4.6570 C.ar 1 0.0000 7 C7 1.3142 -8.7187 -3.5838 C.3 1 0.0000 8 C8 0.0060 -4.3950 -5.7570 C.3 1 0.0000 9 C9 -0.5601 -4.2113 -7.1661 C.3 1 0.0000 10 N1 -1.6038 -3.1930 -7.1414 N.4 1 0.0000 11 C10 -2.4296 -3.3222 -8.3618 C.3 1 0.0000 12 C11 -1.5844 -3.0716 -9.6316 C.3 1 0.0000 13 N2 -0.8753 -1.7165 -9.5460 N.4 1 0.0000 14 C12 -0.0645 -1.5775 -8.2545 C.3 1 0.0000 15 C13 -0.9691 -1.8613 -7.0452 C.3 1 0.0000 16 O1 -1.0621 -4.5521 -4.8340 0.3 1 0.0000 17 C14 3.7153 -7.1575 -7.6904 C.3 1 0.0000 18 O2 3.3450 -9.0770 -5.5700 0.3 1 0.0000 19 C15 3.1847 -9.7042 -6.8346 C.3 1 0.0000 20 C16 3.1201 -11.1834 -6.6503 C.ar 1 0.0000 21 C17 4.3008 -11.9086 -6.4746 C.ar 1 0.0000 22 C18 4.2419 -13.2983 -6.3130 C.ar 1 0.0000 23 C19 3.0084 -13.9548 -6.3237 C.ar 1 0.0000 24 C20 1.8338 -13.2143 -6.4950 C.ar 1 0.0000 25 C21 1.8824 -11.8281 -6.6547 C.ar 1 0.0000 26 H1 1.9976 -5.0807 -7.4768 H 1 0.0000 27 H2 -0.0627 -6.4027 -3.9610 H 1 0.0000 28 H3 2.0334 -9.5261 -3.7214 H 1 0.0000 29 H4 0.3023 -9.1206 -3.6358 H 1 0.0000 30 H5 1.4711 -8.2543 -2.6103 H 1 0.0000 31 H6 0.5946 -3.5191 -5.4843 H 1 0.0000 32 H7 -0.9814 -5.1551 -7.5136 H 1 0.0000 33 H8 0.2368 -3.8980 -7.8396 H 1 0.0000 34 H9 -2.1973 -3.3347 -6.3245 H 1 0.0000 35 H10 -3.2392 -2.5942 -8.3238 H 1 0.0000 36 H11 -2.8447 -4.3281 -8.4046 H 1 0.0000 37 H12 -2.2379 -3.0798 -10.5038 H 1 0.0000 38 H13 -0.8383 -3.8608 -9.7275 H 1 0.0000 39 H14 -1.5751 -0.9751 -9.5769 H 1 0.0000 40 H15 -0.2452 -1.6230 -10.3425 H 1 0.0000 41 H16 0.3324 -0.5658 -8.1814 H 1 0.0000 42 H17 0.7598 -2.2917 -8.2656 H 1 0.0000 43 H18 -1.7484 -1.1004 -6.9998 H 1 0.0000 44 H19 -0.3686 -1.8208 -6.1358 H 1 0.0000 45 H20 -1.5386 -5.3420 -5.1343 H 1 0.0000 46 H21 3.6977 -6.3239 -8.3925 H 1 0.0000 47 H22 3.5172 -8.0868 -8.2246 H 1 0.0000 48 H23 4.6952 -7.2127 -7.2164 H 1 0.0000 49 H24 2.2625 -9.3557 -7.2998 H 1 0.0000 50 H25 4.0307 -9.4538 -7.4735 H 1 0.0000 51 H26 5.2580 -11.4094 -6.4613 H 1 0.0000 52 H27 5.1496 -13.8658 -6.1801 H 1 0.0000 53 H28 2.9513 -15.0263 -6.2030 H 1 0.0000 54 H29 0.8803 -13.7203 -6.5032 H 1 0.0000 55 H30 0.9785 -11.2506 -6.7810 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_1_6 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 261.279363 @ATOM 1 C1 2.5167 -7.9255 -5.6235 C.ar 1 0.0000 2 C2 2.6690 -6.9510 -6.6470 C.ar 1 0.0000 3 C3 1.8610 -5.8100 -6.6920 C.ar 1 0.0000 4 C4 0.8740 -5.6080 -5.7230 C.ar 1 0.0000 5 C5 0.7000 -6.5570 -4.7100 C.ar 1 0.0000 6 C6 1.5000 -7.6990 -4.6570 C.ar 1 0.0000 7 C7 1.3142 -8.7187 -3.5838 C.3 1 0.0000 8 C8 0.0060 -4.3950 -5.7570 C.3 1 0.0000 9 C9 -1.2605 -4.6500 -4.9379 C.3 1 0.0000 10 N1 -2.2557 -3.6316 -5.2526 N.4 1 0.0000 11 C10 -2.1609 -2.5433 -4.2553 C.3 1 0.0000 12 C11 -2.4811 -3.0637 -2.8354 C.3 1 0.0000 13 N2 -3.8454 -3.7599 -2.8135 N.4 1 0.0000 14 C12 -3.9466 -4.8503 -3.8838 C.3 1 0.0000 15 C13 -3.5947 -4.2581 -5.2574 C.3 1 0.0000 16 O1 0.7125 -3.2927 -5.2064 0.3 1 0.0000 17 C14 3.7153 -7.1575 -7.6904 C.3 1 0.0000 18 O2 3.3450 -9.0770 -5.5700 0.3 1 0.0000 19 C15 3.2031 -9.6914 -6.8431 C.3 1 0.0000 20 C16 3.1125 -11.1709 -6.6728 C.ar 1 0.0000 21 C17 4.2641 -11.9023 -6.3734 C.ar 1 0.0000 22 C18 4.1821 -13.2922 -6.2247 C.ar 1 0.0000 23 C19 2.9542 -13.9428 -6.3713 C.ar 1 0.0000 24 C20 1.8082 -13.1962 -6.6656 C.ar 1 0.0000 25 C21 1.8798 -11.8097 -6.8135 C.ar 1 0.0000 26 H1 1.9976 -5.0807 -7.4768 H 1 0.0000 27 H2 -0.0627 -6.4027 -3.9610 H 1 0.0000 28 H3 2.0334 -9.5261 -3.7214 H 1 0.0000 29 H4 0.3023 -9.1206 -3.6358 H 1 0.0000 30 H5 1.4711 -8.2543 -2.6103 H 1 0.0000 31 H6 -0.2666 -4.1718 -6.7885 H 1 0.0000 32 H7 -1.0199 -4.6069 -3.8752 H 1 0.0000 33 H8 -1.6586 -5.6342 -5.1818 H 1 0.0000 34 H9 -2.0683 -3.2482 -6.1786 H 1 0.0000 35 H10 -2.8703 -1.7583 -4.5149 H 1 0.0000 36 H11 -1.1496 -2.1395 -4.2656 H 1 0.0000 37 H12 -2.4961 -2.2236 -2.1413 H 1 0.0000 38 H13 -1.7116 -3.7740 -2.5317 H 1 0.0000 39 H14 -4.5732 -3.0654 -2.9810 H 1 0.0000 40 H15 -3.9845 -4.1841 -1.8964 H 1 0.0000 41 H16 -4.9623 -5.2434 -3.9074 H 1 0.0000 42 H17 -3.2503 -5.6558 -3.6474 H 1 0.0000 43 H18 -4.3373 -3.5040 -5.5186 H 1 0.0000 44 H19 -3.6093 -5.0552 -6.0015 H 1 0.0000 45 H20 0.9215 -3.5580 -4.2970 H 1 0.0000 46 H21 3.6977 -6.3239 -8.3925 H 1 0.0000 47 H22 3.5172 -8.0868 -8.2246 H 1 0.0000 48 H23 4.6952 -7.2127 -7.2164 H 1 0.0000 49 H24 2.2965 -9.3252 -7.3252 H 1 0.0000 50 H25 4.0664 -9.4485 -7.4613 H 1 0.0000 51 H26 5.2165 -11.4077 -6.2547 H 1 0.0000 52 H27 5.0676 -13.8645 -5.9967 H 1 0.0000 53 H28 2.8798 -15.0145 -6.2618 H 1 0.0000 54 H29 0.8590 -13.6977 -6.7788 H 1 0.0000 55 H30 0.9973 -11.2274 -7.0345 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_1_7 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 266.776985 @ATOM 1 C1 2.5167 -7.9255 -5.6235 C.ar 1 0.0000 2 C2 2.6690 -6.9510 -6.6470 C.ar 1 0.0000 3 C3 1.8610 -5.8100 -6.6920 C.ar 1 0.0000 4 C4 0.8740 -5.6080 -5.7230 C.ar 1 0.0000 5 C5 0.7000 -6.5570 -4.7100 C.ar 1 0.0000 6 C6 1.5000 -7.6990 -4.6570 C.ar 1 0.0000 7 C7 1.3142 -8.7187 -3.5838 C.3 1 0.0000 8 C8 0.0060 -4.3950 -5.7570 C.3 1 0.0000 9 C9 -0.8100 -4.3869 -7.0508 C.3 1 0.0000 10 N1 -1.6256 -5.5939 -7.1183 N.4 1 0.0000 11 C10 -1.0367 -6.5162 -8.1137 C.3 1 0.0000 12 C11 -1.0450 -5.8863 -9.5253 C.3 1 0.0000 13 N2 -2.4602 -5.4406 -9.9063 N.4 1 0.0000 14 C12 -3.0760 -4.5266 -8.8432 C.3 1 0.0000 15 C13 -3.0103 -5.2153 -7.4711 C.3 1 0.0000 16 O1 -0.8737 -4.4119 -4.6420 0.3 1 0.0000 17 C14 3.7153 -7.1575 -7.6904 C.3 1 0.0000 18 O2 3.3450 -9.0770 -5.5700 0.3 1 0.0000 19 C15 4.6482 -8.5802 -5.2993 C.3 1 0.0000 20 C16 5.4497 -9.6364 -4.6150 C.ar 1 0.0000 21 C17 5.5760 -9.6135 -3.2242 C.ar 1 0.0000 22 C18 6.3375 -10.5978 -2.5822 C.ar 1 0.0000 23 C19 6.9641 -11.5990 -3.3289 C.ar 1 0.0000 24 C20 6.8238 -11.6122 -4.7208 C.ar 1 0.0000 25 C21 6.0647 -10.6362 -5.3696 C.ar 1 0.0000 26 H1 1.9976 -5.0807 -7.4768 H 1 0.0000 27 H2 -0.0627 -6.4027 -3.9610 H 1 0.0000 28 H3 2.0334 -9.5261 -3.7214 H 1 0.0000 29 H4 0.3023 -9.1206 -3.6358 H 1 0.0000 30 H5 1.4711 -8.2543 -2.6103 H 1 0.0000 31 H6 0.6284 -3.5013 -5.7138 H 1 0.0000 32 H7 -0.1339 -4.3568 -7.9058 H 1 0.0000 33 H8 -1.4569 -3.5105 -7.0666 H 1 0.0000 34 H9 -1.6313 -6.0514 -6.2071 H 1 0.0000 35 H10 -1.6159 -7.4386 -8.1323 H 1 0.0000 36 H11 -0.0087 -6.7360 -7.8293 H 1 0.0000 37 H12 -0.6943 -6.6230 -10.2479 H 1 0.0000 38 H13 -0.3819 -5.0208 -9.5359 H 1 0.0000 39 H14 -3.0492 -6.2665 -10.0118 H 1 0.0000 40 H15 -2.4199 -4.9360 -10.7917 H 1 0.0000 41 H16 -4.1153 -4.3221 -9.0974 H 1 0.0000 42 H17 -2.5196 -3.5893 -8.8050 H 1 0.0000 43 H18 -3.6274 -6.1136 -7.4960 H 1 0.0000 44 H19 -3.3940 -4.5320 -6.7127 H 1 0.0000 45 H20 -1.3917 -5.2259 -4.7439 H 1 0.0000 46 H21 3.6977 -6.3239 -8.3925 H 1 0.0000 47 H22 3.5172 -8.0868 -8.2246 H 1 0.0000 48 H23 4.6952 -7.2127 -7.2164 H 1 0.0000 49 H24 5.1345 -8.3045 -6.2351 H 1 0.0000 50 H25 4.5760 -7.7042 -4.6559 H 1 0.0000 51 H26 5.0924 -8.8459 -2.6389 H 1 0.0000 52 H27 6.4426 -10.5850 -1.5087 H 1 0.0000 53 H28 7.5561 -12.3612 -2.8446 H 1 0.0000 54 H29 7.3071 -12.3853 -5.2986 H 1 0.0000 55 H30 5.9478 -10.6450 -6.4433 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_1_8 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 271.091180 @ATOM 1 C1 2.5167 -7.9255 -5.6235 C.ar 1 0.0000 2 C2 2.6690 -6.9510 -6.6470 C.ar 1 0.0000 3 C3 1.8610 -5.8100 -6.6920 C.ar 1 0.0000 4 C4 0.8740 -5.6080 -5.7230 C.ar 1 0.0000 5 C5 0.7000 -6.5570 -4.7100 C.ar 1 0.0000 6 C6 1.5000 -7.6990 -4.6570 C.ar 1 0.0000 7 C7 1.3142 -8.7187 -3.5838 C.3 1 0.0000 8 C8 0.0060 -4.3950 -5.7570 C.3 1 0.0000 9 C9 -0.7164 -4.3213 -7.1033 C.3 1 0.0000 10 N1 -1.9424 -5.1086 -7.0405 N.4 1 0.0000 11 C10 -1.6179 -6.5252 -7.3163 C.3 1 0.0000 12 C11 -1.0451 -6.6948 -8.7420 C.3 1 0.0000 13 N2 -2.0030 -6.1014 -9.7797 N.4 1 0.0000 14 C12 -2.3691 -4.6507 -9.4543 C.3 1 0.0000 15 C13 -2.9091 -4.5654 -8.0182 C.3 1 0.0000 16 O1 -0.9504 -4.4687 -4.7095 0.3 1 0.0000 17 C14 3.7153 -7.1575 -7.6904 C.3 1 0.0000 18 O2 3.3450 -9.0770 -5.5700 0.3 1 0.0000 19 C15 4.6648 -8.5737 -5.4177 C.3 1 0.0000 20 C16 5.3997 -9.4026 -4.4181 C.ar 1 0.0000 21 C17 5.4444 -8.9943 -3.0831 C.ar 1 0.0000 22 C18 6.1435 -9.7656 -2.1466 C.ar 1 0.0000 23 C19 6.7893 -10.9389 -2.5451 C.ar 1 0.0000 24 C20 6.7311 -11.3381 -3.8847 C.ar 1 0.0000 25 C21 6.0345 -10.5767 -4.8253 C.ar 1 0.0000 26 H1 1.9976 -5.0807 -7.4768 H 1 0.0000 27 H2 -0.0627 -6.4027 -3.9610 H 1 0.0000 28 H3 2.0334 -9.5261 -3.7214 H 1 0.0000 29 H4 0.3023 -9.1206 -3.6358 H 1 0.0000 30 H5 1.4711 -8.2543 -2.6103 H 1 0.0000 31 H6 0.6204 -3.5045 -5.6245 H 1 0.0000 32 H7 -0.0685 -4.7195 -7.8848 H 1 0.0000 33 H8 -0.9623 -3.2839 -7.3271 H 1 0.0000 34 H9 -2.3440 -5.0377 -6.1060 H 1 0.0000 35 H10 -2.5235 -7.1236 -7.2231 H 1 0.0000 36 H11 -0.8783 -6.8671 -6.5938 H 1 0.0000 37 H12 -0.9061 -7.7560 -8.9478 H 1 0.0000 38 H13 -0.0850 -6.1820 -8.8063 H 1 0.0000 39 H14 -2.8561 -6.6600 -9.7990 H 1 0.0000 40 H15 -1.5561 -6.1311 -10.6961 H 1 0.0000 41 H16 -3.1319 -4.3033 -10.1500 H 1 0.0000 42 H17 -1.4812 -4.0238 -9.5452 H 1 0.0000 43 H18 -3.8357 -5.1359 -7.9539 H 1 0.0000 44 H19 -3.1081 -3.5210 -7.7755 H 1 0.0000 45 H20 -1.4568 -5.2765 -4.8889 H 1 0.0000 46 H21 3.6977 -6.3239 -8.3925 H 1 0.0000 47 H22 3.5172 -8.0868 -8.2246 H 1 0.0000 48 H23 4.6952 -7.2127 -7.2164 H 1 0.0000 49 H24 5.1834 -8.6155 -6.3756 H 1 0.0000 50 H25 4.6217 -7.5413 -5.0730 H 1 0.0000 51 H26 4.9453 -8.0912 -2.7655 H 1 0.0000 52 H27 6.1854 -9.4551 -1.1143 H 1 0.0000 53 H28 7.3339 -11.5397 -1.8321 H 1 0.0000 54 H29 7.2293 -12.2444 -4.1937 H 1 0.0000 55 H30 5.9808 -10.8833 -5.8595 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_1_9 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 271.193318 @ATOM 1 C1 2.5167 -7.9255 -5.6235 C.ar 1 0.0000 2 C2 2.6690 -6.9510 -6.6470 C.ar 1 0.0000 3 C3 1.8610 -5.8100 -6.6920 C.ar 1 0.0000 4 C4 0.8740 -5.6080 -5.7230 C.ar 1 0.0000 5 C5 0.7000 -6.5570 -4.7100 C.ar 1 0.0000 6 C6 1.5000 -7.6990 -4.6570 C.ar 1 0.0000 7 C7 1.3142 -8.7187 -3.5838 C.3 1 0.0000 8 C8 0.0060 -4.3950 -5.7570 C.3 1 0.0000 9 C9 0.8610 -3.1483 -5.5231 C.3 1 0.0000 10 N1 0.9632 -2.8911 -4.0913 N.4 1 0.0000 11 C10 0.3780 -1.5644 -3.7989 C.3 1 0.0000 12 C11 1.1629 -0.4424 -4.5163 C.3 1 0.0000 13 N2 2.6511 -0.5164 -4.1609 N.4 1 0.0000 14 C12 3.2314 -1.9092 -4.4220 C.3 1 0.0000 15 C13 2.3851 -2.9647 -3.6934 C.3 1 0.0000 16 O1 -0.6287 -4.3033 -7.0244 0.3 1 0.0000 17 C14 3.7153 -7.1575 -7.6904 C.3 1 0.0000 18 O2 3.3450 -9.0770 -5.5700 0.3 1 0.0000 19 C15 4.6703 -8.5831 -5.7044 C.3 1 0.0000 20 C16 5.5948 -9.4108 -4.8758 C.ar 1 0.0000 21 C17 5.7601 -9.1132 -3.5212 C.ar 1 0.0000 22 C18 6.6362 -9.8823 -2.7456 C.ar 1 0.0000 23 C19 7.3378 -10.9438 -3.3231 C.ar 1 0.0000 24 C20 7.1576 -11.2335 -4.6799 C.ar 1 0.0000 25 C21 6.2846 -10.4735 -5.4608 C.ar 1 0.0000 26 H1 1.9976 -5.0807 -7.4768 H 1 0.0000 27 H2 -0.0627 -6.4027 -3.9610 H 1 0.0000 28 H3 2.0334 -9.5261 -3.7214 H 1 0.0000 29 H4 0.3023 -9.1206 -3.6358 H 1 0.0000 30 H5 1.4711 -8.2543 -2.6103 H 1 0.0000 31 H6 -0.7517 -4.4682 -4.9769 H 1 0.0000 32 H7 0.3963 -2.2926 -6.0138 H 1 0.0000 33 H8 1.8567 -3.3084 -5.9351 H 1 0.0000 34 H9 0.4410 -3.6022 -3.5803 H 1 0.0000 35 H10 0.4093 -1.3893 -2.7241 H 1 0.0000 36 H11 -0.6556 -1.5491 -4.1414 H 1 0.0000 37 H12 0.7680 0.5250 -4.2064 H 1 0.0000 38 H13 1.0460 -0.5558 -5.5944 H 1 0.0000 39 H14 2.7662 -0.2916 -3.1727 H 1 0.0000 40 H15 3.1593 0.1638 -4.7260 H 1 0.0000 41 H16 4.2566 -1.9503 -4.0562 H 1 0.0000 42 H17 3.2191 -2.1117 -5.4936 H 1 0.0000 43 H18 2.4608 -2.7990 -2.6187 H 1 0.0000 44 H19 2.7690 -3.9562 -3.9359 H 1 0.0000 45 H20 0.0977 -4.2420 -7.6645 H 1 0.0000 46 H21 3.6977 -6.3239 -8.3925 H 1 0.0000 47 H22 3.5172 -8.0868 -8.2246 H 1 0.0000 48 H23 4.6952 -7.2127 -7.2164 H 1 0.0000 49 H24 4.9743 -8.6356 -6.7499 H 1 0.0000 50 H25 4.7075 -7.5480 -5.3670 H 1 0.0000 51 H26 5.2193 -8.2973 -3.0657 H 1 0.0000 52 H27 6.7718 -9.6567 -1.6995 H 1 0.0000 53 H28 8.0183 -11.5416 -2.7353 H 1 0.0000 54 H29 7.6989 -12.0534 -5.1271 H 1 0.0000 55 H30 6.1367 -10.6965 -6.5072 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_1_10 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 271.479057 @ATOM 1 C1 2.5167 -7.9255 -5.6235 C.ar 1 0.0000 2 C2 2.6690 -6.9510 -6.6470 C.ar 1 0.0000 3 C3 1.8610 -5.8100 -6.6920 C.ar 1 0.0000 4 C4 0.8740 -5.6080 -5.7230 C.ar 1 0.0000 5 C5 0.7000 -6.5570 -4.7100 C.ar 1 0.0000 6 C6 1.5000 -7.6990 -4.6570 C.ar 1 0.0000 7 C7 1.3142 -8.7187 -3.5838 C.3 1 0.0000 8 C8 0.0060 -4.3950 -5.7570 C.3 1 0.0000 9 C9 -1.3518 -4.7208 -5.1324 C.3 1 0.0000 10 N1 -2.3263 -3.7138 -5.5360 N.4 1 0.0000 11 C10 -2.2814 -2.5900 -4.5752 C.3 1 0.0000 12 C11 -2.6775 -3.0583 -3.1562 C.3 1 0.0000 13 N2 -4.0429 -3.7522 -3.1813 N.4 1 0.0000 14 C12 -4.0904 -4.8806 -4.2153 C.3 1 0.0000 15 C13 -3.6649 -4.3390 -5.5888 C.3 1 0.0000 16 O1 0.6264 -3.3491 -5.0231 0.3 1 0.0000 17 C14 3.7153 -7.1575 -7.6904 C.3 1 0.0000 18 O2 3.3450 -9.0770 -5.5700 0.3 1 0.0000 19 C15 4.6720 -8.5729 -5.5132 C.3 1 0.0000 20 C16 5.5635 -9.5918 -4.8859 C.ar 1 0.0000 21 C17 5.8992 -9.4762 -3.5351 C.ar 1 0.0000 22 C18 6.7449 -10.4256 -2.9484 C.ar 1 0.0000 23 C19 7.2468 -11.4845 -3.7096 C.ar 1 0.0000 24 C20 6.8972 -11.5903 -5.0601 C.ar 1 0.0000 25 C21 6.0527 -10.6497 -5.6532 C.ar 1 0.0000 26 H1 1.9976 -5.0807 -7.4768 H 1 0.0000 27 H2 -0.0627 -6.4027 -3.9610 H 1 0.0000 28 H3 2.0334 -9.5261 -3.7214 H 1 0.0000 29 H4 0.3023 -9.1206 -3.6358 H 1 0.0000 30 H5 1.4711 -8.2543 -2.6103 H 1 0.0000 31 H6 -0.1354 -4.0780 -6.7903 H 1 0.0000 32 H7 -1.2600 -4.7228 -4.0459 H 1 0.0000 33 H8 -1.6817 -5.7018 -5.4722 H 1 0.0000 34 H9 -2.0892 -3.3644 -6.4641 H 1 0.0000 35 H10 -2.9740 -1.8144 -4.9002 H 1 0.0000 36 H11 -1.2699 -2.1876 -4.5466 H 1 0.0000 37 H12 -2.7269 -2.1934 -2.4948 H 1 0.0000 38 H13 -1.9270 -3.7576 -2.7867 H 1 0.0000 39 H14 -4.7590 -3.0636 -3.4122 H 1 0.0000 40 H15 -4.2314 -4.1426 -2.2581 H 1 0.0000 41 H16 -5.1044 -5.2735 -4.2783 H 1 0.0000 42 H17 -3.4097 -5.6775 -3.9134 H 1 0.0000 43 H18 -4.3905 -3.5943 -5.9161 H 1 0.0000 44 H19 -3.6423 -5.1626 -6.3033 H 1 0.0000 45 H20 0.7208 -3.6968 -4.1224 H 1 0.0000 46 H21 3.6977 -6.3239 -8.3925 H 1 0.0000 47 H22 3.5172 -8.0868 -8.2246 H 1 0.0000 48 H23 4.6952 -7.2127 -7.2164 H 1 0.0000 49 H24 5.0226 -8.3557 -6.5223 H 1 0.0000 50 H25 4.6882 -7.6602 -4.9189 H 1 0.0000 51 H26 5.5132 -8.6634 -2.9383 H 1 0.0000 52 H27 7.0115 -10.3413 -1.9065 H 1 0.0000 53 H28 7.9022 -12.2206 -3.2684 H 1 0.0000 54 H29 7.2840 -12.4080 -5.6490 H 1 0.0000 55 H30 5.7744 -10.7299 -6.6937 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_2_1 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 238.587309 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 C7 1.5059 -9.0021 -6.8156 C.3 1 0.0000 8 C8 -2.6550 -11.2300 -5.1250 C.3 1 0.0000 9 C9 -2.8014 -12.7516 -5.0678 C.3 1 0.0000 10 N1 -3.9190 -13.1648 -5.9078 N.4 1 0.0000 11 C10 -3.8601 -14.6309 -6.0973 C.3 1 0.0000 12 C11 -5.0484 -15.1290 -6.9454 C.3 1 0.0000 13 N2 -6.3767 -14.6740 -6.3323 N.4 1 0.0000 14 C12 -6.4046 -13.1613 -6.0964 C.3 1 0.0000 15 C13 -5.1810 -12.7436 -5.2649 C.3 1 0.0000 16 O1 -3.4391 -10.6402 -4.0987 0.3 1 0.0000 17 C14 1.5219 -11.2739 -2.3540 C.3 1 0.0000 18 O2 2.6370 -9.8640 -4.4620 0.3 1 0.0000 19 C15 3.3452 -11.0860 -4.6119 C.3 1 0.0000 20 C16 4.6245 -10.8373 -5.4127 C.ar 1 0.0000 21 C17 4.6416 -10.9389 -6.8300 C.ar 1 0.0000 22 C18 5.8146 -10.7225 -7.5616 C.ar 1 0.0000 23 C19 7.0037 -10.3952 -6.9048 C.ar 1 0.0000 24 C20 7.0107 -10.2828 -5.5097 C.ar 1 0.0000 25 C21 5.8456 -10.4937 -4.7713 C.ar 1 0.0000 26 H1 -1.0531 -11.7863 -3.0000 H 1 0.0000 27 H2 -1.0796 -9.8506 -6.8220 H 1 0.0000 28 H3 2.5348 -8.8292 -6.4997 H 1 0.0000 29 H4 1.0058 -8.0451 -6.9644 H 1 0.0000 30 H5 1.5022 -9.5633 -7.7500 H 1 0.0000 31 H6 -2.9954 -10.8685 -6.0953 H 1 0.0000 32 H7 -2.9870 -13.0603 -4.0391 H 1 0.0000 33 H8 -1.8838 -13.2186 -5.4272 H 1 0.0000 34 H9 -3.8463 -12.7110 -6.8190 H 1 0.0000 35 H10 -3.8904 -15.1169 -5.1219 H 1 0.0000 36 H11 -2.9287 -14.8870 -6.6035 H 1 0.0000 37 H12 -5.0283 -16.2192 -6.9877 H 1 0.0000 38 H13 -4.9642 -14.7260 -7.9553 H 1 0.0000 39 H14 -6.5082 -15.1481 -5.4372 H 1 0.0000 40 H15 -7.1370 -14.9228 -6.9632 H 1 0.0000 41 H16 -7.3148 -12.8931 -5.5597 H 1 0.0000 42 H17 -6.3820 -12.6445 -7.0561 H 1 0.0000 43 H18 -5.2481 -13.2081 -4.2801 H 1 0.0000 44 H19 -5.1796 -11.6599 -5.1561 H 1 0.0000 45 H20 -3.0846 -11.0036 -3.2716 H 1 0.0000 46 H21 0.8416 -11.8222 -1.7023 H 1 0.0000 47 H22 1.8766 -10.3806 -1.8398 H 1 0.0000 48 H23 2.3712 -11.9080 -2.6086 H 1 0.0000 49 H24 2.7199 -11.8049 -5.1394 H 1 0.0000 50 H25 3.6026 -11.4792 -3.6285 H 1 0.0000 51 H26 3.7273 -11.1888 -7.3468 H 1 0.0000 52 H27 5.8046 -10.8080 -8.6381 H 1 0.0000 53 H28 7.9150 -10.2279 -7.4592 H 1 0.0000 54 H29 7.9285 -10.0298 -5.0002 H 1 0.0000 55 H30 5.8751 -10.3937 -3.6965 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_2_2 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 252.999924 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 C7 1.5059 -9.0021 -6.8156 C.3 1 0.0000 8 C8 -2.6550 -11.2300 -5.1250 C.3 1 0.0000 9 C9 -3.5147 -10.4952 -4.0950 C.3 1 0.0000 10 N1 -4.6757 -11.3107 -3.7597 N.4 1 0.0000 11 C10 -5.2669 -10.8084 -2.5000 C.3 1 0.0000 12 C11 -6.5288 -11.6106 -2.1205 C.3 1 0.0000 13 N2 -7.5347 -11.6116 -3.2761 N.4 1 0.0000 14 C12 -6.8964 -12.0870 -4.5842 C.3 1 0.0000 15 C13 -5.6382 -11.2547 -4.8796 C.3 1 0.0000 16 O1 -3.0659 -10.8621 -6.4334 0.3 1 0.0000 17 C14 1.5219 -11.2739 -2.3540 C.3 1 0.0000 18 O2 2.6370 -9.8640 -4.4620 0.3 1 0.0000 19 C15 3.3155 -11.1044 -4.3272 C.3 1 0.0000 20 C16 4.4773 -11.1591 -5.3208 C.ar 1 0.0000 21 C17 4.3210 -11.7344 -6.6107 C.ar 1 0.0000 22 C18 5.3869 -11.7946 -7.5154 C.ar 1 0.0000 23 C19 6.6380 -11.2808 -7.1643 C.ar 1 0.0000 24 C20 6.8150 -10.7032 -5.9018 C.ar 1 0.0000 25 C21 5.7578 -10.6357 -4.9938 C.ar 1 0.0000 26 H1 -1.0531 -11.7863 -3.0000 H 1 0.0000 27 H2 -1.0796 -9.8506 -6.8220 H 1 0.0000 28 H3 2.5348 -8.8292 -6.4997 H 1 0.0000 29 H4 1.0058 -8.0451 -6.9644 H 1 0.0000 30 H5 1.5022 -9.5633 -7.7500 H 1 0.0000 31 H6 -2.7737 -12.3059 -4.9961 H 1 0.0000 32 H7 -3.8471 -9.5443 -4.5113 H 1 0.0000 33 H8 -2.9265 -10.3120 -3.1952 H 1 0.0000 34 H9 -4.3841 -12.2792 -3.6243 H 1 0.0000 35 H10 -5.5366 -9.7598 -2.6271 H 1 0.0000 36 H11 -4.5315 -10.9013 -1.7001 H 1 0.0000 37 H12 -6.9924 -11.1579 -1.2425 H 1 0.0000 38 H13 -6.2465 -12.6387 -1.8913 H 1 0.0000 39 H14 -7.8876 -10.6624 -3.4091 H 1 0.0000 40 H15 -8.3086 -12.2319 -3.0430 H 1 0.0000 41 H16 -7.6083 -11.9679 -5.4012 H 1 0.0000 42 H17 -6.6205 -13.1377 -4.4918 H 1 0.0000 43 H18 -5.9315 -10.2166 -5.0419 H 1 0.0000 44 H19 -5.1600 -11.6419 -5.7783 H 1 0.0000 45 H20 -2.9349 -9.9014 -6.4769 H 1 0.0000 46 H21 0.8416 -11.8222 -1.7023 H 1 0.0000 47 H22 1.8766 -10.3806 -1.8398 H 1 0.0000 48 H23 2.3712 -11.9080 -2.6086 H 1 0.0000 49 H24 2.6235 -11.9202 -4.5315 H 1 0.0000 50 H25 3.7008 -11.1989 -3.3120 H 1 0.0000 51 H26 3.3575 -12.1317 -6.8922 H 1 0.0000 52 H27 5.2457 -12.2391 -8.4893 H 1 0.0000 53 H28 7.4678 -11.3237 -7.8539 H 1 0.0000 54 H29 7.7811 -10.3055 -5.6287 H 1 0.0000 55 H30 5.9176 -10.1783 -4.0287 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_2_3 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 254.196318 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 C7 1.5059 -9.0021 -6.8156 C.3 1 0.0000 8 C8 -2.6550 -11.2300 -5.1250 C.3 1 0.0000 9 C9 -2.8014 -12.7516 -5.0678 C.3 1 0.0000 10 N1 -4.0389 -13.1466 -5.7295 N.4 1 0.0000 11 C10 -5.1225 -12.2331 -5.3049 C.3 1 0.0000 12 C11 -6.4493 -12.5799 -6.0111 C.3 1 0.0000 13 N2 -6.2629 -12.5951 -7.5317 N.4 1 0.0000 14 C12 -5.1067 -13.5065 -7.9530 C.3 1 0.0000 15 C13 -3.8310 -13.1110 -7.1920 C.3 1 0.0000 16 O1 -3.4391 -10.6402 -4.0987 0.3 1 0.0000 17 C14 1.5219 -11.2739 -2.3540 C.3 1 0.0000 18 O2 2.6370 -9.8640 -4.4620 0.3 1 0.0000 19 C15 2.6684 -9.0267 -3.3152 C.3 1 0.0000 20 C16 3.2969 -7.6819 -3.6846 C.ar 1 0.0000 21 C17 4.7021 -7.5402 -3.8412 C.ar 1 0.0000 22 C18 5.2780 -6.3074 -4.1680 C.ar 1 0.0000 23 C19 4.4721 -5.1808 -4.3521 C.ar 1 0.0000 24 C20 3.0846 -5.2965 -4.2098 C.ar 1 0.0000 25 C21 2.5005 -6.5220 -3.8870 C.ar 1 0.0000 26 H1 -1.0531 -11.7863 -3.0000 H 1 0.0000 27 H2 -1.0796 -9.8506 -6.8220 H 1 0.0000 28 H3 2.5348 -8.8292 -6.4997 H 1 0.0000 29 H4 1.0058 -8.0451 -6.9644 H 1 0.0000 30 H5 1.5022 -9.5633 -7.7500 H 1 0.0000 31 H6 -2.9954 -10.8685 -6.0953 H 1 0.0000 32 H7 -2.8269 -13.0753 -4.0273 H 1 0.0000 33 H8 -1.9541 -13.2173 -5.5724 H 1 0.0000 34 H9 -4.2832 -14.0986 -5.4548 H 1 0.0000 35 H10 -4.8429 -11.2095 -5.5552 H 1 0.0000 36 H11 -5.2591 -12.3204 -4.2265 H 1 0.0000 37 H12 -7.2016 -11.8339 -5.7500 H 1 0.0000 38 H13 -6.7859 -13.5638 -5.6823 H 1 0.0000 39 H14 -6.0650 -11.6453 -7.8509 H 1 0.0000 40 H15 -7.1207 -12.9283 -7.9689 H 1 0.0000 41 H16 -4.9345 -13.4045 -9.0246 H 1 0.0000 42 H17 -5.3586 -14.5417 -7.7215 H 1 0.0000 43 H18 -3.5452 -12.0994 -7.4838 H 1 0.0000 44 H19 -3.0327 -13.8040 -7.4541 H 1 0.0000 45 H20 -3.0846 -11.0036 -3.2716 H 1 0.0000 46 H21 0.8416 -11.8222 -1.7023 H 1 0.0000 47 H22 1.8766 -10.3806 -1.8398 H 1 0.0000 48 H23 2.3712 -11.9080 -2.6086 H 1 0.0000 49 H24 3.2604 -9.5027 -2.5349 H 1 0.0000 50 H25 1.6522 -8.8662 -2.9551 H 1 0.0000 51 H26 5.3328 -8.4055 -3.7036 H 1 0.0000 52 H27 6.3487 -6.2227 -4.2791 H 1 0.0000 53 H28 4.9060 -4.2243 -4.6027 H 1 0.0000 54 H29 2.4602 -4.4271 -4.3517 H 1 0.0000 55 H30 1.4270 -6.5871 -3.7902 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_2_4 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 256.862667 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 C7 1.5059 -9.0021 -6.8156 C.3 1 0.0000 8 C8 -2.6550 -11.2300 -5.1250 C.3 1 0.0000 9 C9 -3.5058 -10.5540 -4.0484 C.3 1 0.0000 10 N1 -4.7283 -11.3210 -3.8416 N.4 1 0.0000 11 C10 -5.2947 -11.6850 -5.1589 C.3 1 0.0000 12 C11 -6.5701 -12.5378 -4.9981 C.3 1 0.0000 13 N2 -6.2914 -13.7652 -4.1247 N.4 1 0.0000 14 C12 -5.6602 -13.3772 -2.7847 C.3 1 0.0000 15 C13 -4.4118 -12.5146 -3.0301 C.3 1 0.0000 16 O1 -3.0854 -10.7998 -6.4079 0.3 1 0.0000 17 C14 1.5219 -11.2739 -2.3540 C.3 1 0.0000 18 O2 2.6370 -9.8640 -4.4620 0.3 1 0.0000 19 C15 3.3270 -11.1047 -4.4223 C.3 1 0.0000 20 C16 4.5314 -11.0471 -5.3635 C.ar 1 0.0000 21 C17 4.5550 -11.7804 -6.5805 C.ar 1 0.0000 22 C18 5.6615 -11.7366 -7.4360 C.ar 1 0.0000 23 C19 6.7749 -10.9589 -7.1075 C.ar 1 0.0000 24 C20 6.7728 -10.2223 -5.9173 C.ar 1 0.0000 25 C21 5.6733 -10.2571 -5.0590 C.ar 1 0.0000 26 H1 -1.0531 -11.7863 -3.0000 H 1 0.0000 27 H2 -1.0796 -9.8506 -6.8220 H 1 0.0000 28 H3 2.5348 -8.8292 -6.4997 H 1 0.0000 29 H4 1.0058 -8.0451 -6.9644 H 1 0.0000 30 H5 1.5022 -9.5633 -7.7500 H 1 0.0000 31 H6 -2.7650 -12.3118 -5.0489 H 1 0.0000 32 H7 -3.7610 -9.5437 -4.3683 H 1 0.0000 33 H8 -2.9426 -10.5083 -3.1158 H 1 0.0000 34 H9 -5.4072 -10.7502 -3.3367 H 1 0.0000 35 H10 -4.5535 -12.2553 -5.7192 H 1 0.0000 36 H11 -5.5417 -10.7734 -5.7041 H 1 0.0000 37 H12 -6.9088 -12.8675 -5.9817 H 1 0.0000 38 H13 -7.3495 -11.9354 -4.5300 H 1 0.0000 39 H14 -5.6509 -14.3869 -4.6214 H 1 0.0000 40 H15 -7.1680 -14.2529 -3.9467 H 1 0.0000 41 H16 -5.3755 -14.2786 -2.2416 H 1 0.0000 42 H17 -6.3809 -12.8095 -2.1956 H 1 0.0000 43 H18 -3.6672 -13.1129 -3.5572 H 1 0.0000 44 H19 -4.0077 -12.1947 -2.0706 H 1 0.0000 45 H20 -2.9612 -9.8373 -6.4047 H 1 0.0000 46 H21 0.8416 -11.8222 -1.7023 H 1 0.0000 47 H22 1.8766 -10.3806 -1.8398 H 1 0.0000 48 H23 2.3712 -11.9080 -2.6086 H 1 0.0000 49 H24 2.6565 -11.9027 -4.7381 H 1 0.0000 50 H25 3.6693 -11.2973 -3.4056 H 1 0.0000 51 H26 3.6984 -12.3822 -6.8443 H 1 0.0000 52 H27 5.6583 -12.3045 -8.3544 H 1 0.0000 53 H28 7.6348 -10.9192 -7.7593 H 1 0.0000 54 H29 7.6323 -9.6207 -5.6617 H 1 0.0000 55 H30 5.6928 -9.6740 -4.1503 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_2_5 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 264.595519 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 C7 1.5059 -9.0021 -6.8156 C.3 1 0.0000 8 C8 -2.6550 -11.2300 -5.1250 C.3 1 0.0000 9 C9 -3.2575 -10.3686 -6.2362 C.3 1 0.0000 10 N1 -3.9222 -9.2117 -5.6489 N.4 1 0.0000 11 C10 -2.9421 -8.1115 -5.5164 C.3 1 0.0000 12 C11 -3.6050 -6.8441 -4.9385 C.3 1 0.0000 13 N2 -4.8221 -6.4419 -5.7777 N.4 1 0.0000 14 C12 -5.8041 -7.6045 -5.9475 C.3 1 0.0000 15 C13 -5.0641 -8.8307 -6.5058 C.3 1 0.0000 16 O1 -2.7461 -12.6002 -5.4862 0.3 1 0.0000 17 C14 1.5219 -11.2739 -2.3540 C.3 1 0.0000 18 O2 2.6370 -9.8640 -4.4620 0.3 1 0.0000 19 C15 2.6279 -8.7231 -3.6161 C.3 1 0.0000 20 C16 3.8330 -7.8391 -3.9416 C.ar 1 0.0000 21 C17 5.1453 -8.3781 -4.0232 C.ar 1 0.0000 22 C18 6.2492 -7.5673 -4.3098 C.ar 1 0.0000 23 C19 6.0790 -6.1976 -4.5274 C.ar 1 0.0000 24 C20 4.7952 -5.6443 -4.4590 C.ar 1 0.0000 25 C21 3.6877 -6.4448 -4.1767 C.ar 1 0.0000 26 H1 -1.0531 -11.7863 -3.0000 H 1 0.0000 27 H2 -1.0796 -9.8506 -6.8220 H 1 0.0000 28 H3 2.5348 -8.8292 -6.4997 H 1 0.0000 29 H4 1.0058 -8.0451 -6.9644 H 1 0.0000 30 H5 1.5022 -9.5633 -7.7500 H 1 0.0000 31 H6 -3.2025 -11.0617 -4.1976 H 1 0.0000 32 H7 -3.9825 -10.9566 -6.7991 H 1 0.0000 33 H8 -2.4648 -10.0322 -6.9053 H 1 0.0000 34 H9 -4.2729 -9.4546 -4.7218 H 1 0.0000 35 H10 -2.5309 -7.8814 -6.4995 H 1 0.0000 36 H11 -2.1388 -8.4289 -4.8505 H 1 0.0000 37 H12 -2.8821 -6.0267 -4.9413 H 1 0.0000 38 H13 -3.9257 -7.0403 -3.9148 H 1 0.0000 39 H14 -4.5039 -6.1436 -6.7013 H 1 0.0000 40 H15 -5.3025 -5.6697 -5.3184 H 1 0.0000 41 H16 -6.5957 -7.3145 -6.6387 H 1 0.0000 42 H17 -6.2393 -7.8553 -4.9799 H 1 0.0000 43 H18 -4.6934 -8.5951 -7.5043 H 1 0.0000 44 H19 -5.7588 -9.6676 -6.5643 H 1 0.0000 45 H20 -2.2419 -12.6762 -6.3119 H 1 0.0000 46 H21 0.8416 -11.8222 -1.7023 H 1 0.0000 47 H22 1.8766 -10.3806 -1.8398 H 1 0.0000 48 H23 2.3712 -11.9080 -2.6086 H 1 0.0000 49 H24 2.6814 -9.0424 -2.5762 H 1 0.0000 50 H25 1.7093 -8.1591 -3.7774 H 1 0.0000 51 H26 5.2867 -9.4357 -3.8593 H 1 0.0000 52 H27 7.2378 -7.9984 -4.3640 H 1 0.0000 53 H28 6.9240 -5.5623 -4.7474 H 1 0.0000 54 H29 4.6616 -4.5860 -4.6268 H 1 0.0000 55 H30 2.7066 -5.9954 -4.1369 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_2_6 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 272.842913 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 C7 1.5059 -9.0021 -6.8156 C.3 1 0.0000 8 C8 -2.6550 -11.2300 -5.1250 C.3 1 0.0000 9 C9 -3.4608 -10.8094 -3.8947 C.3 1 0.0000 10 N1 -4.8812 -11.0165 -4.1492 N.4 1 0.0000 11 C10 -5.2451 -12.3928 -3.7465 C.3 1 0.0000 12 C11 -6.7514 -12.6520 -3.9544 C.3 1 0.0000 13 N2 -7.5862 -11.5927 -3.2277 N.4 1 0.0000 14 C12 -7.1657 -10.1728 -3.6173 C.3 1 0.0000 15 C13 -5.6533 -10.0024 -3.4016 C.3 1 0.0000 16 O1 -3.1636 -10.5673 -6.2731 0.3 1 0.0000 17 C14 1.5219 -11.2739 -2.3540 C.3 1 0.0000 18 O2 2.6370 -9.8640 -4.4620 0.3 1 0.0000 19 C15 2.6783 -9.0853 -3.2750 C.3 1 0.0000 20 C16 3.7415 -7.9950 -3.4188 C.ar 1 0.0000 21 C17 4.5353 -7.5853 -2.3137 C.ar 1 0.0000 22 C18 5.5001 -6.5800 -2.4427 C.ar 1 0.0000 23 C19 5.7057 -5.9558 -3.6758 C.ar 1 0.0000 24 C20 4.9408 -6.3466 -4.7809 C.ar 1 0.0000 25 C21 3.9784 -7.3500 -4.6632 C.ar 1 0.0000 26 H1 -1.0531 -11.7863 -3.0000 H 1 0.0000 27 H2 -1.0796 -9.8506 -6.8220 H 1 0.0000 28 H3 2.5348 -8.8292 -6.4997 H 1 0.0000 29 H4 1.0058 -8.0451 -6.9644 H 1 0.0000 30 H5 1.5022 -9.5633 -7.7500 H 1 0.0000 31 H6 -2.7371 -12.3083 -5.2619 H 1 0.0000 32 H7 -3.2796 -9.7553 -3.6847 H 1 0.0000 33 H8 -3.1536 -11.4087 -3.0369 H 1 0.0000 34 H9 -5.0686 -10.9040 -5.1461 H 1 0.0000 35 H10 -5.0022 -12.5306 -2.6926 H 1 0.0000 36 H11 -4.6749 -13.1018 -4.3477 H 1 0.0000 37 H12 -7.0043 -13.6384 -3.5620 H 1 0.0000 38 H13 -6.9791 -12.6172 -5.0204 H 1 0.0000 39 H14 -7.4623 -11.7068 -2.2202 H 1 0.0000 40 H15 -8.5684 -11.7221 -3.4656 H 1 0.0000 41 H16 -7.7022 -9.4518 -3.0001 H 1 0.0000 42 H17 -7.4021 -10.0003 -4.6676 H 1 0.0000 43 H18 -5.4346 -10.1051 -2.3379 H 1 0.0000 44 H19 -5.3567 -9.0103 -3.7393 H 1 0.0000 45 H20 -3.0604 -9.6212 -6.0833 H 1 0.0000 46 H21 0.8416 -11.8222 -1.7023 H 1 0.0000 47 H22 1.8766 -10.3806 -1.8398 H 1 0.0000 48 H23 2.3712 -11.9080 -2.6086 H 1 0.0000 49 H24 2.9263 -9.7257 -2.4297 H 1 0.0000 50 H25 1.7048 -8.6239 -3.1095 H 1 0.0000 51 H26 4.3856 -8.0634 -1.3574 H 1 0.0000 52 H27 6.0898 -6.2829 -1.5883 H 1 0.0000 53 H28 6.4462 -5.1777 -3.7863 H 1 0.0000 54 H29 5.0983 -5.8655 -5.7347 H 1 0.0000 55 H30 3.4063 -7.6389 -5.5323 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_2_7 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 281.213540 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 C7 1.5059 -9.0021 -6.8156 C.3 1 0.0000 8 C8 -2.6550 -11.2300 -5.1250 C.3 1 0.0000 9 C9 -2.7942 -12.7533 -5.1176 C.3 1 0.0000 10 N1 -4.1863 -13.1159 -5.3540 N.4 1 0.0000 11 C10 -4.4028 -13.2641 -6.8099 C.3 1 0.0000 12 C11 -5.8534 -13.6913 -7.1147 C.3 1 0.0000 13 N2 -6.2152 -14.9625 -6.3398 N.4 1 0.0000 14 C12 -5.9399 -14.8116 -4.8411 C.3 1 0.0000 15 C13 -4.4852 -14.3651 -4.6235 C.3 1 0.0000 16 O1 -3.4327 -10.6785 -4.0728 0.3 1 0.0000 17 C14 1.5219 -11.2739 -2.3540 C.3 1 0.0000 18 O2 2.6370 -9.8640 -4.4620 0.3 1 0.0000 19 C15 3.3091 -11.1018 -4.2798 C.3 1 0.0000 20 C16 4.7439 -10.9822 -4.7966 C.ar 1 0.0000 21 C17 5.0582 -11.2030 -6.1647 C.ar 1 0.0000 22 C18 6.3724 -11.1047 -6.6352 C.ar 1 0.0000 23 C19 7.4114 -10.7802 -5.7589 C.ar 1 0.0000 24 C20 7.1260 -10.5516 -4.4079 C.ar 1 0.0000 25 C21 5.8184 -10.6444 -3.9295 C.ar 1 0.0000 26 H1 -1.0531 -11.7863 -3.0000 H 1 0.0000 27 H2 -1.0796 -9.8506 -6.8220 H 1 0.0000 28 H3 2.5348 -8.8292 -6.4997 H 1 0.0000 29 H4 1.0058 -8.0451 -6.9644 H 1 0.0000 30 H5 1.5022 -9.5633 -7.7500 H 1 0.0000 31 H6 -3.0055 -10.8378 -6.0797 H 1 0.0000 32 H7 -2.4771 -13.1424 -4.1501 H 1 0.0000 33 H8 -2.1688 -13.1791 -5.9030 H 1 0.0000 34 H9 -4.7953 -12.3758 -5.0034 H 1 0.0000 35 H10 -3.7201 -14.0216 -7.1955 H 1 0.0000 36 H11 -4.2021 -12.3099 -7.2984 H 1 0.0000 37 H12 -5.9549 -13.8827 -8.1842 H 1 0.0000 38 H13 -6.5335 -12.8898 -6.8242 H 1 0.0000 39 H14 -5.6581 -15.7395 -6.6991 H 1 0.0000 40 H15 -7.2049 -15.1637 -6.4741 H 1 0.0000 41 H16 -6.1028 -15.7675 -4.3429 H 1 0.0000 42 H17 -6.6135 -14.0633 -4.4225 H 1 0.0000 43 H18 -3.8176 -15.1510 -4.9796 H 1 0.0000 44 H19 -4.3197 -14.2024 -3.5593 H 1 0.0000 45 H20 -3.0694 -11.0678 -3.2614 H 1 0.0000 46 H21 0.8416 -11.8222 -1.7023 H 1 0.0000 47 H22 1.8766 -10.3806 -1.8398 H 1 0.0000 48 H23 2.3712 -11.9080 -2.6086 H 1 0.0000 49 H24 2.7876 -11.8823 -4.8321 H 1 0.0000 50 H25 3.3246 -11.3538 -3.2195 H 1 0.0000 51 H26 4.2620 -11.4517 -6.8500 H 1 0.0000 52 H27 6.5882 -11.2796 -7.6787 H 1 0.0000 53 H28 8.4293 -10.7035 -6.1108 H 1 0.0000 54 H29 7.9274 -10.3007 -3.7291 H 1 0.0000 55 H30 5.6229 -10.4560 -2.8844 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_2_8 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 289.843874 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 C7 1.5059 -9.0021 -6.8156 C.3 1 0.0000 8 C8 -2.6550 -11.2300 -5.1250 C.3 1 0.0000 9 C9 -3.5027 -10.5741 -4.0336 C.3 1 0.0000 10 N1 -4.1228 -9.3644 -4.5602 N.4 1 0.0000 11 C10 -5.3128 -9.7419 -5.3540 C.3 1 0.0000 12 C11 -6.0346 -8.4929 -5.9004 C.3 1 0.0000 13 N2 -6.3767 -7.5267 -4.7617 N.4 1 0.0000 14 C12 -5.1452 -7.1833 -3.9190 C.3 1 0.0000 15 C13 -4.4733 -8.4771 -3.4318 C.3 1 0.0000 16 O1 -3.0919 -10.7793 -6.3986 0.3 1 0.0000 17 C14 1.5219 -11.2739 -2.3540 C.3 1 0.0000 18 O2 2.6370 -9.8640 -4.4620 0.3 1 0.0000 19 C15 2.6564 -8.9517 -3.3736 C.3 1 0.0000 20 C16 3.8908 -8.0550 -3.4838 C.ar 1 0.0000 21 C17 5.2024 -8.5798 -3.3305 C.ar 1 0.0000 22 C18 6.3311 -7.7573 -3.4200 C.ar 1 0.0000 23 C19 6.1876 -6.3898 -3.6684 C.ar 1 0.0000 24 C20 4.9062 -5.8504 -3.8298 C.ar 1 0.0000 25 C21 3.7747 -6.6626 -3.7452 C.ar 1 0.0000 26 H1 -1.0531 -11.7863 -3.0000 H 1 0.0000 27 H2 -1.0796 -9.8506 -6.8220 H 1 0.0000 28 H3 2.5348 -8.8292 -6.4997 H 1 0.0000 29 H4 1.0058 -8.0451 -6.9644 H 1 0.0000 30 H5 1.5022 -9.5633 -7.7500 H 1 0.0000 31 H6 -2.7623 -12.3132 -5.0666 H 1 0.0000 32 H7 -2.8677 -10.3169 -3.1858 H 1 0.0000 33 H8 -4.2780 -11.2689 -3.7090 H 1 0.0000 34 H9 -3.4614 -8.8792 -5.1674 H 1 0.0000 35 H10 -6.0004 -10.3015 -4.7195 H 1 0.0000 36 H11 -4.9986 -10.3667 -6.1908 H 1 0.0000 37 H12 -6.9556 -8.7990 -6.3992 H 1 0.0000 38 H13 -5.3862 -7.9866 -6.6163 H 1 0.0000 39 H14 -7.0769 -7.9607 -4.1579 H 1 0.0000 40 H15 -6.7552 -6.6673 -5.1570 H 1 0.0000 41 H16 -5.4479 -6.5870 -3.0580 H 1 0.0000 42 H17 -4.4385 -6.6157 -4.5248 H 1 0.0000 43 H18 -5.1607 -9.0039 -2.7684 H 1 0.0000 44 H19 -3.5660 -8.2215 -2.8860 H 1 0.0000 45 H20 -2.9699 -9.8167 -6.3798 H 1 0.0000 46 H21 0.8416 -11.8222 -1.7023 H 1 0.0000 47 H22 1.8766 -10.3806 -1.8398 H 1 0.0000 48 H23 2.3712 -11.9080 -2.6086 H 1 0.0000 49 H24 2.6919 -9.5058 -2.4367 H 1 0.0000 50 H25 1.7570 -8.3366 -3.3995 H 1 0.0000 51 H26 5.3237 -9.6356 -3.1408 H 1 0.0000 52 H27 7.3181 -8.1777 -3.2972 H 1 0.0000 53 H28 7.0515 -5.7456 -3.7377 H 1 0.0000 54 H29 4.7932 -4.7939 -4.0219 H 1 0.0000 55 H30 2.7973 -6.2239 -3.8808 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_2_9 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 290.874576 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 C7 1.5059 -9.0021 -6.8156 C.3 1 0.0000 8 C8 -2.6550 -11.2300 -5.1250 C.3 1 0.0000 9 C9 -3.5027 -10.5741 -4.0336 C.3 1 0.0000 10 N1 -4.8414 -11.1511 -4.0446 N.4 1 0.0000 11 C10 -5.3358 -11.2425 -2.6532 C.3 1 0.0000 12 C11 -6.7704 -11.8077 -2.6099 C.3 1 0.0000 13 N2 -7.7015 -10.9846 -3.5059 N.4 1 0.0000 14 C12 -7.1531 -10.8572 -4.9299 C.3 1 0.0000 15 C13 -5.7176 -10.3092 -4.8854 C.3 1 0.0000 16 O1 -3.0919 -10.7793 -6.3986 0.3 1 0.0000 17 C14 1.5219 -11.2739 -2.3540 C.3 1 0.0000 18 O2 2.6370 -9.8640 -4.4620 0.3 1 0.0000 19 C15 3.2717 -11.0647 -4.0465 C.3 1 0.0000 20 C16 4.6419 -11.1741 -4.7176 C.ar 1 0.0000 21 C17 4.8075 -11.8524 -5.9552 C.ar 1 0.0000 22 C18 6.0630 -11.9622 -6.5633 C.ar 1 0.0000 23 C19 7.1894 -11.3970 -5.9597 C.ar 1 0.0000 24 C20 7.0507 -10.7181 -4.7436 C.ar 1 0.0000 25 C21 5.8027 -10.6007 -4.1307 C.ar 1 0.0000 26 H1 -1.0531 -11.7863 -3.0000 H 1 0.0000 27 H2 -1.0796 -9.8506 -6.8220 H 1 0.0000 28 H3 2.5348 -8.8292 -6.4997 H 1 0.0000 29 H4 1.0058 -8.0451 -6.9644 H 1 0.0000 30 H5 1.5022 -9.5633 -7.7500 H 1 0.0000 31 H6 -2.7623 -12.3132 -5.0666 H 1 0.0000 32 H7 -3.5680 -9.5020 -4.2194 H 1 0.0000 33 H8 -3.0399 -10.7466 -3.0613 H 1 0.0000 34 H9 -4.8046 -12.0895 -4.4441 H 1 0.0000 35 H10 -5.3317 -10.2472 -2.2085 H 1 0.0000 36 H11 -4.6766 -11.8988 -2.0839 H 1 0.0000 37 H12 -7.1394 -11.7746 -1.5835 H 1 0.0000 38 H13 -6.7610 -12.8413 -2.9580 H 1 0.0000 39 H14 -7.8025 -10.0492 -3.1082 H 1 0.0000 40 H15 -8.6133 -11.4377 -3.5437 H 1 0.0000 41 H16 -7.7823 -10.1759 -5.5028 H 1 0.0000 42 H17 -7.1503 -11.8379 -5.4061 H 1 0.0000 43 H18 -5.7378 -9.2991 -4.4739 H 1 0.0000 44 H19 -5.3174 -10.2809 -5.8980 H 1 0.0000 45 H20 -2.9699 -9.8167 -6.3798 H 1 0.0000 46 H21 0.8416 -11.8222 -1.7023 H 1 0.0000 47 H22 1.8766 -10.3806 -1.8398 H 1 0.0000 48 H23 2.3712 -11.9080 -2.6086 H 1 0.0000 49 H24 2.6574 -11.9173 -4.3329 H 1 0.0000 50 H25 3.3971 -11.0531 -2.9639 H 1 0.0000 51 H26 3.9428 -12.2901 -6.4307 H 1 0.0000 52 H27 6.1656 -12.4848 -7.5027 H 1 0.0000 53 H28 8.1633 -11.4773 -6.4192 H 1 0.0000 54 H29 7.9199 -10.2806 -4.2756 H 1 0.0000 55 H30 5.7205 -10.0655 -3.1964 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Ambinter-VGN049562_2_10 55 57 0 0 0 SMALL NO_CHARGES VDW energy = 297.803945 @ATOM 1 C1 1.4617 -10.1611 -4.6036 C.ar 1 0.0000 2 C2 0.8050 -10.8783 -3.6012 C.ar 1 0.0000 3 C3 -0.5391 -11.2290 -3.7692 C.ar 1 0.0000 4 C4 -1.2224 -10.8607 -4.9311 C.ar 1 0.0000 5 C5 -0.5527 -10.1366 -5.9237 C.ar 1 0.0000 6 C6 0.7874 -9.7806 -5.7650 C.ar 1 0.0000 7 C7 1.5059 -9.0021 -6.8156 C.3 1 0.0000 8 C8 -2.6550 -11.2300 -5.1250 C.3 1 0.0000 9 C9 -3.5464 -10.1838 -4.4537 C.3 1 0.0000 10 N1 -3.6851 -10.4994 -3.0372 N.4 1 0.0000 11 C10 -3.5360 -9.2547 -2.2516 C.3 1 0.0000 12 C11 -3.7179 -9.5248 -0.7438 C.3 1 0.0000 13 N2 -5.0551 -10.2240 -0.4788 N.4 1 0.0000 14 C12 -5.2167 -11.4836 -1.3344 C.3 1 0.0000 15 C13 -5.0005 -11.1352 -2.8159 C.3 1 0.0000 16 O1 -2.9473 -11.2801 -6.5136 0.3 1 0.0000 17 C14 1.5219 -11.2739 -2.3540 C.3 1 0.0000 18 O2 2.6370 -9.8640 -4.4620 0.3 1 0.0000 19 C15 3.2631 -11.0526 -4.0010 C.3 1 0.0000 20 C16 4.5702 -11.2682 -4.7657 C.ar 1 0.0000 21 C17 4.6166 -12.0647 -5.9416 C.ar 1 0.0000 22 C18 5.8146 -12.2712 -6.6347 C.ar 1 0.0000 23 C19 7.0003 -11.6881 -6.1802 C.ar 1 0.0000 24 C20 6.9789 -10.8939 -5.0280 C.ar 1 0.0000 25 C21 5.7890 -10.6795 -4.3314 C.ar 1 0.0000 26 H1 -1.0531 -11.7863 -3.0000 H 1 0.0000 27 H2 -1.0796 -9.8506 -6.8220 H 1 0.0000 28 H3 2.5348 -8.8292 -6.4997 H 1 0.0000 29 H4 1.0058 -8.0451 -6.9644 H 1 0.0000 30 H5 1.5022 -9.5633 -7.7500 H 1 0.0000 31 H6 -2.8421 -12.2068 -4.6790 H 1 0.0000 32 H7 -4.5296 -10.1883 -4.9244 H 1 0.0000 33 H8 -3.0953 -9.1972 -4.5643 H 1 0.0000 34 H9 -2.9524 -11.1539 -2.7607 H 1 0.0000 35 H10 -4.2882 -8.5362 -2.5779 H 1 0.0000 36 H11 -2.5406 -8.8432 -2.4225 H 1 0.0000 37 H12 -3.6960 -8.5771 -0.2033 H 1 0.0000 38 H13 -2.9056 -10.1614 -0.3914 H 1 0.0000 39 H14 -5.8158 -9.5786 -0.6981 H 1 0.0000 40 H15 -5.1047 -10.4856 0.5046 H 1 0.0000 41 H16 -6.2202 -11.8881 -1.2011 H 1 0.0000 42 H17 -4.4806 -12.2270 -1.0274 H 1 0.0000 43 H18 -5.7840 -10.4463 -3.1346 H 1 0.0000 44 H19 -5.0573 -12.0484 -3.4068 H 1 0.0000 45 H20 -2.7606 -10.3861 -6.8419 H 1 0.0000 46 H21 0.8416 -11.8222 -1.7023 H 1 0.0000 47 H22 1.8766 -10.3806 -1.8398 H 1 0.0000 48 H23 2.3712 -11.9080 -2.6086 H 1 0.0000 49 H24 2.5998 -11.9000 -4.1683 H 1 0.0000 50 H25 3.4760 -10.9610 -2.9360 H 1 0.0000 51 H26 3.7052 -12.5173 -6.3021 H 1 0.0000 52 H27 5.8265 -12.8828 -7.5246 H 1 0.0000 53 H28 7.9306 -11.8423 -6.7062 H 1 0.0000 54 H29 7.8942 -10.4424 -4.6752 H 1 0.0000 55 H30 5.7972 -10.0566 -3.4494 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 4 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 10 15 1 17 8 16 1 18 2 17 1 19 1 18 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 20 25 ar 28 3 26 1 29 5 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 19 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE Chembridge-5710668_1_1 27 29 0 0 0 SMALL NO_CHARGES VDW energy = -120.530990 @ATOM 1 C1 2.8985 -9.7983 -4.4305 C.ar 1 0.0000 2 C2 3.5820 -9.0670 -5.4440 C.ar 1 0.0000 3 C3 4.9250 -8.7660 -5.2010 C.ar 1 0.0000 4 N1 5.5600 -9.1360 -4.0810 N.ar 1 0.0000 5 C4 4.8640 -9.8260 -3.1580 C.ar 1 0.0000 6 N2 3.5780 -10.1680 -3.2880 N.ar 1 0.0000 7 O1 5.4804 -10.1410 -2.1534 O.2 1 0.0000 8 C5 5.6210 -8.0520 -6.1700 C.ar 1 0.0000 9 C6 5.0160 -7.6360 -7.3610 C.ar 1 0.0000 10 C7 3.6810 -7.9360 -7.6000 C.ar 1 0.0000 11 C8 2.9610 -8.6510 -6.6470 C.ar 1 0.0000 12 Cl1 2.9134 -7.4398 -9.0452 Cl 1 0.0000 13 C9 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 14 C10 0.4704 -9.3064 -4.1160 C.ar 1 0.0000 15 C11 -0.8768 -9.6524 -4.2677 C.ar 1 0.0000 16 C12 -1.2293 -10.8435 -4.9073 C.ar 1 0.0000 17 C13 -0.2255 -11.6863 -5.3971 C.ar 1 0.0000 18 C14 1.1209 -11.3492 -5.2520 C.ar 1 0.0000 19 Cl2 -2.8710 -11.2823 -5.0987 Cl 1 0.0000 20 H1 6.5311 -8.8699 -4.0014 H 1 0.0000 21 H2 6.6591 -7.8173 -5.9868 H 1 0.0000 22 H3 5.5801 -7.0825 -8.0971 H 1 0.0000 23 H4 1.9230 -8.8908 -6.8241 H 1 0.0000 24 H5 0.7330 -8.3821 -3.6222 H 1 0.0000 25 H6 -1.6491 -8.9989 -3.8903 H 1 0.0000 26 H7 -0.4962 -12.6065 -5.8935 H 1 0.0000 27 H8 1.9000 -11.9924 -5.6333 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 2 8 3 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 2 11 ar 13 10 12 1 14 1 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 16 19 1 22 4 20 1 23 8 21 1 24 9 22 1 25 11 23 1 26 14 24 1 27 15 25 1 28 17 26 1 29 18 27 1 @MOLECULE Chembridge-5710668_1_2 27 29 0 0 0 SMALL NO_CHARGES VDW energy = -120.209754 @ATOM 1 C1 2.8985 -9.7983 -4.4305 C.ar 1 0.0000 2 C2 3.5820 -9.0670 -5.4440 C.ar 1 0.0000 3 C3 4.9250 -8.7660 -5.2010 C.ar 1 0.0000 4 N1 5.5600 -9.1360 -4.0810 N.ar 1 0.0000 5 C4 4.8640 -9.8260 -3.1580 C.ar 1 0.0000 6 N2 3.5780 -10.1680 -3.2880 N.ar 1 0.0000 7 O1 5.4804 -10.1410 -2.1534 O.2 1 0.0000 8 C5 5.6210 -8.0520 -6.1700 C.ar 1 0.0000 9 C6 5.0160 -7.6360 -7.3610 C.ar 1 0.0000 10 C7 3.6810 -7.9360 -7.6000 C.ar 1 0.0000 11 C8 2.9610 -8.6510 -6.6470 C.ar 1 0.0000 12 Cl1 2.9134 -7.4398 -9.0452 Cl 1 0.0000 13 C9 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 14 C10 0.4745 -9.2009 -4.3700 C.ar 1 0.0000 15 C11 -0.8735 -9.5444 -4.5206 C.ar 1 0.0000 16 C12 -1.2305 -10.8387 -4.9071 C.ar 1 0.0000 17 C13 -0.2303 -11.7879 -5.1448 C.ar 1 0.0000 18 C14 1.1169 -11.4545 -4.9987 C.ar 1 0.0000 19 Cl2 -2.8733 -11.2755 -5.0935 Cl 1 0.0000 20 H1 6.5311 -8.8699 -4.0014 H 1 0.0000 21 H2 6.6591 -7.8173 -5.9868 H 1 0.0000 22 H3 5.5801 -7.0825 -8.0971 H 1 0.0000 23 H4 1.9230 -8.8908 -6.8241 H 1 0.0000 24 H5 0.7407 -8.1969 -4.0730 H 1 0.0000 25 H6 -1.6429 -8.8091 -4.3383 H 1 0.0000 26 H7 -0.5044 -12.7883 -5.4456 H 1 0.0000 27 H8 1.8936 -12.1808 -5.1866 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 2 8 3 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 2 11 ar 13 10 12 1 14 1 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar 21 16 19 1 22 4 20 1 23 8 21 1 24 9 22 1 25 11 23 1 26 14 24 1 27 15 25 1 28 17 26 1 29 18 27 1 @MOLECULE Ambinter-ALBK0007714_1_1 31 32 0 0 0 SMALL NO_CHARGES VDW energy = 25.713226 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.7254 -9.4191 -3.2305 C.ar 1 0.0000 4 C3 3.4172 -10.1427 -2.2561 C.ar 1 0.0000 5 C4 3.4251 -9.6883 -0.9327 C.ar 1 0.0000 6 C5 2.7489 -8.5152 -0.5879 C.ar 1 0.0000 7 C6 2.0661 -7.7972 -1.5758 C.ar 1 0.0000 8 C7 2.0536 -8.2416 -2.8987 C.ar 1 0.0000 9 C8 4.0971 -10.3932 0.0311 C.2 1 0.0000 10 O1 3.5820 -10.5707 1.1344 O.co2 1 0.0000 11 O2 5.2140 -10.8481 -0.2070 O.co2 1 0.0000 12 C9 4.7760 -8.8110 -5.2110 C.ar 1 0.0000 13 C10 5.7676 -9.8031 -4.9807 C.ar 1 0.0000 14 C11 7.1123 -9.4619 -4.8057 C.ar 1 0.0000 15 C12 7.5114 -8.1233 -4.8589 C.ar 1 0.0000 16 C13 6.5551 -7.1290 -5.0916 C.ar 1 0.0000 17 C14 5.2105 -7.4598 -5.2687 C.ar 1 0.0000 18 C15 8.9418 -7.7439 -4.6708 C.3 1 0.0000 19 O3 2.7299 -8.8437 -6.4067 O.2 1 0.0000 20 H1 2.2109 -10.7039 -4.6871 H 1 0.0000 21 H2 3.9449 -11.0495 -2.5134 H 1 0.0000 22 H3 2.7478 -8.1566 0.4307 H 1 0.0000 23 H4 1.5441 -6.8899 -1.3109 H 1 0.0000 24 H5 1.5334 -7.6890 -3.6676 H 1 0.0000 25 H6 5.4692 -10.8399 -4.9413 H 1 0.0000 26 H7 7.8479 -10.2330 -4.6287 H 1 0.0000 27 H8 6.8611 -6.0940 -5.1344 H 1 0.0000 28 H9 4.4928 -6.6746 -5.4525 H 1 0.0000 29 H10 9.0442 -6.6611 -4.7479 H 1 0.0000 30 H11 9.5489 -8.2211 -5.4404 H 1 0.0000 31 H12 9.2782 -8.0708 -3.6870 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 5 9 1 10 9 10 2 11 9 11 1 12 1 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 12 17 ar 19 15 18 1 20 1 19 2 21 2 20 1 22 4 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 13 25 1 27 14 26 1 28 16 27 1 29 17 28 1 30 18 29 1 31 18 30 1 32 18 31 1 @MOLECULE Ambinter-ALBK0007714_1_2 31 32 0 0 0 SMALL NO_CHARGES VDW energy = 25.821097 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.6261 -9.3613 -3.2550 C.ar 1 0.0000 4 C3 3.2970 -9.9950 -2.2062 C.ar 1 0.0000 5 C4 3.1980 -9.4786 -0.9096 C.ar 1 0.0000 6 C5 2.4363 -8.3331 -0.6651 C.ar 1 0.0000 7 C6 1.7755 -7.7050 -1.7265 C.ar 1 0.0000 8 C7 1.8694 -8.2117 -3.0235 C.ar 1 0.0000 9 C8 3.8487 -10.0955 0.1266 C.2 1 0.0000 10 O1 3.2271 -10.4165 1.1387 O.co2 1 0.0000 11 O2 5.0530 -10.3278 0.0442 O.co2 1 0.0000 12 C9 4.7760 -8.8110 -5.2110 C.ar 1 0.0000 13 C10 5.2445 -7.4952 -5.4748 C.ar 1 0.0000 14 C11 6.5934 -7.1586 -5.3244 C.ar 1 0.0000 15 C12 7.5160 -8.1204 -4.9028 C.ar 1 0.0000 16 C13 7.0780 -9.4207 -4.6299 C.ar 1 0.0000 17 C14 5.7333 -9.7661 -4.7758 C.ar 1 0.0000 18 C15 8.9586 -7.7768 -4.7410 C.3 1 0.0000 19 O3 2.7299 -8.8437 -6.4067 O.2 1 0.0000 20 H1 2.2889 -10.7495 -4.6679 H 1 0.0000 21 H2 3.8903 -10.8799 -2.3857 H 1 0.0000 22 H3 2.3524 -7.9272 0.3321 H 1 0.0000 23 H4 1.1874 -6.8190 -1.5391 H 1 0.0000 24 H5 1.3666 -7.7284 -3.8486 H 1 0.0000 25 H6 4.5387 -6.7448 -5.7977 H 1 0.0000 26 H7 6.9269 -6.1527 -5.5339 H 1 0.0000 27 H8 7.7887 -10.1654 -4.3027 H 1 0.0000 28 H9 5.4194 -10.7748 -4.5535 H 1 0.0000 29 H10 9.5072 -8.6580 -4.4069 H 1 0.0000 30 H11 9.0626 -6.9830 -4.0011 H 1 0.0000 31 H12 9.3612 -7.4395 -5.6959 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 5 9 1 10 9 10 2 11 9 11 1 12 1 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 12 17 ar 19 15 18 1 20 1 19 2 21 2 20 1 22 4 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 13 25 1 27 14 26 1 28 16 27 1 29 17 28 1 30 18 29 1 31 18 30 1 32 18 31 1 @MOLECULE Ambinter-ALBK0007714_1_3 31 32 0 0 0 SMALL NO_CHARGES VDW energy = 26.799917 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 3.1883 -10.9762 -4.0409 C.ar 1 0.0000 4 C3 3.6952 -11.0788 -2.7431 C.ar 1 0.0000 5 C4 4.2242 -12.2965 -2.3015 C.ar 1 0.0000 6 C5 4.2417 -13.4053 -3.1515 C.ar 1 0.0000 7 C6 3.7242 -13.2896 -4.4463 C.ar 1 0.0000 8 C7 3.1931 -12.0797 -4.8955 C.ar 1 0.0000 9 C8 4.7278 -12.4061 -1.0319 C.2 1 0.0000 10 O1 4.0013 -12.1934 -0.0619 O.co2 1 0.0000 11 O2 5.9051 -12.7169 -0.8627 O.co2 1 0.0000 12 C9 4.7760 -8.8110 -5.2110 C.ar 1 0.0000 13 C10 5.7226 -9.0180 -6.2510 C.ar 1 0.0000 14 C11 7.0716 -8.6896 -6.0839 C.ar 1 0.0000 15 C12 7.5183 -8.1414 -4.8782 C.ar 1 0.0000 16 C13 6.6044 -7.9214 -3.8420 C.ar 1 0.0000 17 C14 5.2555 -8.2448 -3.9997 C.ar 1 0.0000 18 C15 8.9548 -7.7892 -4.6842 C.3 1 0.0000 19 O3 2.7299 -8.8437 -6.4067 O.2 1 0.0000 20 H1 1.8484 -9.4791 -4.0485 H 1 0.0000 21 H2 3.6839 -10.2277 -2.0778 H 1 0.0000 22 H3 4.6488 -14.3493 -2.8208 H 1 0.0000 23 H4 3.7361 -14.1460 -5.1039 H 1 0.0000 24 H5 2.7866 -11.9850 -5.8919 H 1 0.0000 25 H6 5.3862 -9.4378 -7.1870 H 1 0.0000 26 H7 7.7734 -8.8589 -6.8875 H 1 0.0000 27 H8 6.9469 -7.4968 -2.9097 H 1 0.0000 28 H9 4.5692 -8.0601 -3.1871 H 1 0.0000 29 H10 9.0970 -7.3786 -3.6841 H 1 0.0000 30 H11 9.2508 -7.0472 -5.4261 H 1 0.0000 31 H12 9.5671 -8.6835 -4.7994 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 5 9 1 10 9 10 2 11 9 11 1 12 1 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 12 17 ar 19 15 18 1 20 1 19 2 21 2 20 1 22 4 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 13 25 1 27 14 26 1 28 16 27 1 29 17 28 1 30 18 29 1 31 18 30 1 32 18 31 1 @MOLECULE Ambinter-ALBK0007714_1_4 31 32 0 0 0 SMALL NO_CHARGES VDW energy = 28.553478 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.8054 -9.4737 -3.2164 C.ar 1 0.0000 4 C3 2.2399 -8.2610 -2.8148 C.ar 1 0.0000 5 C4 2.3542 -7.8526 -1.4814 C.ar 1 0.0000 6 C5 3.0261 -8.6546 -0.5554 C.ar 1 0.0000 7 C6 3.5815 -9.8699 -0.9706 C.ar 1 0.0000 8 C7 3.4714 -10.2865 -2.2979 C.ar 1 0.0000 9 C8 1.8068 -6.6628 -1.0785 C.2 1 0.0000 10 O1 2.5325 -5.7651 -0.6527 O.co2 1 0.0000 11 O2 0.5909 -6.4930 -1.1430 O.co2 1 0.0000 12 C9 4.7760 -8.8110 -5.2110 C.ar 1 0.0000 13 C10 5.1774 -7.4679 -4.9755 C.ar 1 0.0000 14 C11 6.5250 -7.1262 -4.8256 C.ar 1 0.0000 15 C12 7.5136 -8.1116 -4.9013 C.ar 1 0.0000 16 C13 7.1431 -9.4420 -5.1251 C.ar 1 0.0000 17 C14 5.8003 -9.7932 -5.2748 C.ar 1 0.0000 18 C15 8.9554 -7.7616 -4.7466 C.3 1 0.0000 19 O3 2.7299 -8.8437 -6.4067 O.2 1 0.0000 20 H1 2.1480 -10.6609 -4.6981 H 1 0.0000 21 H2 1.7164 -7.6352 -3.5229 H 1 0.0000 22 H3 3.1210 -8.3479 0.4757 H 1 0.0000 23 H4 4.1001 -10.4911 -0.2557 H 1 0.0000 24 H5 3.8927 -11.2263 -2.6241 H 1 0.0000 25 H6 4.4206 -6.7005 -4.9121 H 1 0.0000 26 H7 6.8066 -6.0980 -4.6505 H 1 0.0000 27 H8 7.9050 -10.2055 -5.1828 H 1 0.0000 28 H9 5.5398 -10.8275 -5.4410 H 1 0.0000 29 H10 9.5607 -8.6641 -4.8373 H 1 0.0000 30 H11 9.1177 -7.3133 -3.7662 H 1 0.0000 31 H12 9.2428 -7.0528 -5.5231 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 5 9 1 10 9 10 2 11 9 11 1 12 1 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 12 17 ar 19 15 18 1 20 1 19 2 21 2 20 1 22 4 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 13 25 1 27 14 26 1 28 16 27 1 29 17 28 1 30 18 29 1 31 18 30 1 32 18 31 1 @MOLECULE Ambinter-ALBK0007714_1_5 31 32 0 0 0 SMALL NO_CHARGES VDW energy = 29.376728 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.0615 -10.9262 -4.7547 C.ar 1 0.0000 4 C3 2.7394 -12.1469 -4.8008 C.ar 1 0.0000 5 C4 2.0427 -13.3124 -5.1385 C.ar 1 0.0000 6 C5 0.6761 -13.2572 -5.4237 C.ar 1 0.0000 7 C6 0.0089 -12.0286 -5.3668 C.ar 1 0.0000 8 C7 0.6947 -10.8609 -5.0295 C.ar 1 0.0000 9 C8 2.6995 -14.5139 -5.1908 C.2 1 0.0000 10 O1 2.6844 -15.1781 -6.2264 O.co2 1 0.0000 11 O2 3.3033 -14.9273 -4.2031 O.co2 1 0.0000 12 C9 4.7760 -8.8110 -5.2110 C.ar 1 0.0000 13 C10 5.7582 -9.7959 -4.9183 C.ar 1 0.0000 14 C11 7.1028 -9.4541 -4.7434 C.ar 1 0.0000 15 C12 7.5111 -8.1222 -4.8588 C.ar 1 0.0000 16 C13 6.5642 -7.1354 -5.1535 C.ar 1 0.0000 17 C14 5.2198 -7.4669 -5.3311 C.ar 1 0.0000 18 C15 8.9414 -7.7420 -4.6717 C.3 1 0.0000 19 O3 2.7299 -8.8437 -6.4067 O.2 1 0.0000 20 H1 2.7351 -9.5197 -3.4877 H 1 0.0000 21 H2 3.7955 -12.2000 -4.5796 H 1 0.0000 22 H3 0.1294 -14.1507 -5.6866 H 1 0.0000 23 H4 -1.0475 -11.9847 -5.5859 H 1 0.0000 24 H5 0.1847 -9.9099 -4.9779 H 1 0.0000 25 H6 5.4528 -10.8277 -4.8306 H 1 0.0000 26 H7 7.8311 -10.2195 -4.5183 H 1 0.0000 27 H8 6.8774 -6.1056 -5.2445 H 1 0.0000 28 H9 4.5095 -6.6879 -5.5635 H 1 0.0000 29 H10 9.0517 -6.6651 -4.8018 H 1 0.0000 30 H11 9.5550 -8.2609 -5.4083 H 1 0.0000 31 H12 9.2634 -8.0208 -3.6684 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 5 9 1 10 9 10 2 11 9 11 1 12 1 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 12 17 ar 19 15 18 1 20 1 19 2 21 2 20 1 22 4 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 13 25 1 27 14 26 1 28 16 27 1 29 17 28 1 30 18 29 1 31 18 30 1 32 18 31 1 @MOLECULE Ambinter-ALBK0007714_1_6 31 32 0 0 0 SMALL NO_CHARGES VDW energy = 30.599128 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.9698 -9.6119 -3.2063 C.ar 1 0.0000 4 C3 3.4020 -10.6554 -2.3840 C.ar 1 0.0000 5 C4 3.6724 -10.4055 -1.0341 C.ar 1 0.0000 6 C5 3.5156 -9.1190 -0.5119 C.ar 1 0.0000 7 C6 3.0888 -8.0823 -1.3491 C.ar 1 0.0000 8 C7 2.8180 -8.3214 -2.6971 C.ar 1 0.0000 9 C8 4.0924 -11.4231 -0.2183 C.2 1 0.0000 10 O1 3.2974 -12.2905 0.1416 O.co2 1 0.0000 11 O2 5.2633 -11.4689 0.1533 O.co2 1 0.0000 12 C9 4.7760 -8.8110 -5.2110 C.ar 1 0.0000 13 C10 5.6831 -9.6778 -4.5430 C.ar 1 0.0000 14 C11 7.0269 -9.3321 -4.3695 C.ar 1 0.0000 15 C12 7.5094 -8.1151 -4.8594 C.ar 1 0.0000 16 C13 6.6377 -7.2480 -5.5269 C.ar 1 0.0000 17 C14 5.2948 -7.5848 -5.7061 C.ar 1 0.0000 18 C15 8.9396 -7.7313 -4.6791 C.3 1 0.0000 19 O3 2.7299 -8.8437 -6.4067 O.2 1 0.0000 20 H1 2.0187 -10.5520 -4.7059 H 1 0.0000 21 H2 3.5284 -11.6529 -2.7791 H 1 0.0000 22 H3 3.7205 -8.9159 0.5288 H 1 0.0000 23 H4 2.9683 -7.0875 -0.9470 H 1 0.0000 24 H5 2.4938 -7.5244 -3.3505 H 1 0.0000 25 H6 5.3203 -10.6214 -4.1641 H 1 0.0000 26 H7 7.6972 -10.0056 -3.8557 H 1 0.0000 27 H8 7.0083 -6.3076 -5.9076 H 1 0.0000 28 H9 4.6437 -6.9011 -6.2296 H 1 0.0000 29 H10 9.1135 -6.7533 -5.1288 H 1 0.0000 30 H11 9.5784 -8.4711 -5.1620 H 1 0.0000 31 H12 9.1729 -7.6878 -3.6153 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 5 9 1 10 9 10 2 11 9 11 1 12 1 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 12 17 ar 19 15 18 1 20 1 19 2 21 2 20 1 22 4 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 13 25 1 27 14 26 1 28 16 27 1 29 17 28 1 30 18 29 1 31 18 30 1 32 18 31 1 @MOLECULE Ambinter-ALBK0007714_1_7 31 32 0 0 0 SMALL NO_CHARGES VDW energy = 30.803716 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.5755 -9.3357 -3.2703 C.ar 1 0.0000 4 C3 2.1003 -8.0292 -3.1320 C.ar 1 0.0000 5 C4 1.9673 -7.4733 -1.8549 C.ar 1 0.0000 6 C5 2.3034 -8.2213 -0.7237 C.ar 1 0.0000 7 C6 2.7715 -9.5310 -0.8772 C.ar 1 0.0000 8 C7 2.9062 -10.0948 -2.1467 C.ar 1 0.0000 9 C8 1.5063 -6.1912 -1.7090 C.2 1 0.0000 10 O1 0.4289 -5.8650 -2.2058 O.co2 1 0.0000 11 O2 2.1693 -5.3677 -1.0817 O.co2 1 0.0000 12 C9 4.7760 -8.8110 -5.2110 C.ar 1 0.0000 13 C10 5.2265 -7.4726 -5.3730 C.ar 1 0.0000 14 C11 6.5752 -7.1350 -5.2229 C.ar 1 0.0000 15 C12 7.5155 -8.1185 -4.9028 C.ar 1 0.0000 16 C13 7.0956 -9.4419 -4.7311 C.ar 1 0.0000 17 C14 5.7512 -9.7886 -4.8776 C.ar 1 0.0000 18 C15 8.9580 -7.7739 -4.7427 C.3 1 0.0000 19 O3 2.7299 -8.8437 -6.4067 O.2 1 0.0000 20 H1 2.3287 -10.7696 -4.6559 H 1 0.0000 21 H2 1.8356 -7.4438 -4.0005 H 1 0.0000 22 H3 2.2056 -7.8012 0.2663 H 1 0.0000 23 H4 3.0305 -10.1106 -0.0038 H 1 0.0000 24 H5 3.2613 -11.1073 -2.2723 H 1 0.0000 25 H6 4.5070 -6.7056 -5.6169 H 1 0.0000 26 H7 6.8948 -6.1114 -5.3539 H 1 0.0000 27 H8 7.8200 -10.2035 -4.4825 H 1 0.0000 28 H9 5.4516 -10.8158 -4.7344 H 1 0.0000 29 H10 9.5219 -8.6738 -4.4953 H 1 0.0000 30 H11 9.0707 -7.0437 -3.9410 H 1 0.0000 31 H12 9.3368 -7.3533 -5.6741 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 5 9 1 10 9 10 2 11 9 11 1 12 1 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 12 17 ar 19 15 18 1 20 1 19 2 21 2 20 1 22 4 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 13 25 1 27 14 26 1 28 16 27 1 29 17 28 1 30 18 29 1 31 18 30 1 32 18 31 1 @MOLECULE Ambinter-ALBK0007714_1_8 31 32 0 0 0 SMALL NO_CHARGES VDW energy = 30.811937 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.9838 -9.6256 -3.2068 C.ar 1 0.0000 4 C3 2.6734 -8.3869 -2.6403 C.ar 1 0.0000 5 C4 2.9811 -8.1441 -1.2971 C.ar 1 0.0000 6 C5 3.5913 -9.1359 -0.5251 C.ar 1 0.0000 7 C6 3.8901 -10.3742 -1.1041 C.ar 1 0.0000 8 C7 3.5857 -10.6264 -2.4425 C.ar 1 0.0000 9 C8 2.6847 -6.9309 -0.7334 C.2 1 0.0000 10 O1 3.4857 -6.3969 0.0329 O.co2 1 0.0000 11 O2 1.6187 -6.3767 -0.9938 O.co2 1 0.0000 12 C9 4.7760 -8.8110 -5.2110 C.ar 1 0.0000 13 C10 5.7676 -9.8031 -4.9807 C.ar 1 0.0000 14 C11 7.1123 -9.4619 -4.8057 C.ar 1 0.0000 15 C12 7.5114 -8.1233 -4.8589 C.ar 1 0.0000 16 C13 6.5551 -7.1290 -5.0916 C.ar 1 0.0000 17 C14 5.2105 -7.4598 -5.2687 C.ar 1 0.0000 18 C15 8.9418 -7.7439 -4.6708 C.3 1 0.0000 19 O3 2.7299 -8.8437 -6.4067 O.2 1 0.0000 20 H1 2.0077 -10.5412 -4.7054 H 1 0.0000 21 H2 2.1995 -7.6146 -3.2286 H 1 0.0000 22 H3 3.8341 -8.9583 0.5121 H 1 0.0000 23 H4 4.3606 -11.1419 -0.5082 H 1 0.0000 24 H5 3.8082 -11.5821 -2.8944 H 1 0.0000 25 H6 5.4692 -10.8399 -4.9413 H 1 0.0000 26 H7 7.8479 -10.2330 -4.6287 H 1 0.0000 27 H8 6.8611 -6.0940 -5.1344 H 1 0.0000 28 H9 4.4928 -6.6746 -5.4525 H 1 0.0000 29 H10 9.0442 -6.6611 -4.7479 H 1 0.0000 30 H11 9.5489 -8.2211 -5.4404 H 1 0.0000 31 H12 9.2782 -8.0708 -3.6870 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 5 9 1 10 9 10 2 11 9 11 1 12 1 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 12 17 ar 19 15 18 1 20 1 19 2 21 2 20 1 22 4 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 13 25 1 27 14 26 1 28 16 27 1 29 17 28 1 30 18 29 1 31 18 30 1 32 18 31 1 @MOLECULE Ambinter-ALBK0007714_1_9 31 32 0 0 0 SMALL NO_CHARGES VDW energy = 31.345105 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.5585 -9.3277 -3.2758 C.ar 1 0.0000 4 C3 1.7693 -8.1854 -3.1205 C.ar 1 0.0000 5 C4 1.6162 -7.6180 -1.8507 C.ar 1 0.0000 6 C5 2.2451 -8.1926 -0.7432 C.ar 1 0.0000 7 C6 3.0268 -9.3406 -0.9128 C.ar 1 0.0000 8 C7 3.1844 -9.9147 -2.1751 C.ar 1 0.0000 9 C8 0.8479 -6.4951 -1.6887 C.2 1 0.0000 10 O1 -0.3595 -6.5375 -1.9220 O.co2 1 0.0000 11 O2 1.3653 -5.4462 -1.3102 O.co2 1 0.0000 12 C9 4.7760 -8.8110 -5.2110 C.ar 1 0.0000 13 C10 5.6877 -9.6870 -4.5615 C.ar 1 0.0000 14 C11 7.0315 -9.3415 -4.3879 C.ar 1 0.0000 15 C12 7.5095 -8.1154 -4.8593 C.ar 1 0.0000 16 C13 6.6332 -7.2391 -5.5085 C.ar 1 0.0000 17 C14 5.2902 -7.5756 -5.6876 C.ar 1 0.0000 18 C15 8.9397 -7.7318 -4.6786 C.3 1 0.0000 19 O3 2.7299 -8.8437 -6.4067 O.2 1 0.0000 20 H1 2.3421 -10.7760 -4.6516 H 1 0.0000 21 H2 1.2772 -7.7353 -3.9704 H 1 0.0000 22 H3 2.1344 -7.7618 0.2409 H 1 0.0000 23 H4 3.5124 -9.7863 -0.0576 H 1 0.0000 24 H5 3.7816 -10.8044 -2.3123 H 1 0.0000 25 H6 5.3283 -10.6377 -4.1970 H 1 0.0000 26 H7 7.7053 -10.0222 -3.8883 H 1 0.0000 27 H8 7.0004 -6.2916 -5.8748 H 1 0.0000 28 H9 4.6356 -6.8845 -6.1968 H 1 0.0000 29 H10 9.1097 -6.7461 -5.1126 H 1 0.0000 30 H11 9.5779 -8.4621 -5.1765 H 1 0.0000 31 H12 9.1774 -7.7057 -3.6152 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 5 9 1 10 9 10 2 11 9 11 1 12 1 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 12 17 ar 19 15 18 1 20 1 19 2 21 2 20 1 22 4 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 13 25 1 27 14 26 1 28 16 27 1 29 17 28 1 30 18 29 1 31 18 30 1 32 18 31 1 @MOLECULE Ambinter-ALBK0007714_1_10 31 32 0 0 0 SMALL NO_CHARGES VDW energy = 31.456197 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.3130 -11.0576 -4.6818 C.ar 1 0.0000 4 C3 0.9598 -11.3073 -4.9231 C.ar 1 0.0000 5 C4 0.5296 -12.6178 -5.1584 C.ar 1 0.0000 6 C5 1.4482 -13.6705 -5.1566 C.ar 1 0.0000 7 C6 2.8014 -13.4044 -4.9203 C.ar 1 0.0000 8 C7 3.2404 -12.1006 -4.6860 C.ar 1 0.0000 9 C8 -0.7962 -12.8736 -5.3918 C.2 1 0.0000 10 O1 -1.2570 -12.7442 -6.5253 O.co2 1 0.0000 11 O2 -1.5243 -13.2323 -4.4685 O.co2 1 0.0000 12 C9 4.7760 -8.8110 -5.2110 C.ar 1 0.0000 13 C10 5.7588 -9.2051 -6.1593 C.ar 1 0.0000 14 C11 7.1073 -8.8759 -5.9903 C.ar 1 0.0000 15 C12 7.5177 -8.1408 -4.8744 C.ar 1 0.0000 16 C13 6.5681 -7.7350 -3.9306 C.ar 1 0.0000 17 C14 5.2194 -8.0578 -4.0912 C.ar 1 0.0000 18 C15 8.9531 -7.7849 -4.6790 C.3 1 0.0000 19 O3 2.7299 -8.8437 -6.4067 O.2 1 0.0000 20 H1 2.5374 -9.4161 -3.5449 H 1 0.0000 21 H2 0.2423 -10.4996 -4.9289 H 1 0.0000 22 H3 1.1264 -14.6857 -5.3359 H 1 0.0000 23 H4 3.5126 -14.2170 -4.9197 H 1 0.0000 24 H5 4.2845 -11.8872 -4.5087 H 1 0.0000 25 H6 5.4507 -9.7703 -7.0261 H 1 0.0000 26 H7 7.8369 -9.1891 -6.7227 H 1 0.0000 27 H8 6.8824 -7.1658 -3.0681 H 1 0.0000 28 H9 4.5053 -7.7281 -3.3518 H 1 0.0000 29 H10 9.0644 -7.2149 -3.7561 H 1 0.0000 30 H11 9.2964 -7.1829 -5.5206 H 1 0.0000 31 H12 9.5482 -8.6959 -4.6164 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 5 9 1 10 9 10 2 11 9 11 1 12 1 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 12 17 ar 19 15 18 1 20 1 19 2 21 2 20 1 22 4 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 13 25 1 27 14 26 1 28 16 27 1 29 17 28 1 30 18 29 1 31 18 30 1 32 18 31 1 @MOLECULE Chembridge-9018865_1_1 40 41 0 0 0 SMALL NO_CHARGES VDW energy = 39.914218 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.4691 -9.5850 -4.1855 C.ar 1 0.0000 4 C3 1.0536 -8.2564 -4.0671 C.ar 1 0.0000 5 C4 -0.2834 -7.9742 -3.7662 C.ar 1 0.0000 6 C5 -1.1992 -9.0144 -3.5895 C.ar 1 0.0000 7 C6 -0.7702 -10.3400 -3.7180 C.ar 1 0.0000 8 C7 0.5609 -10.6316 -4.0193 C.ar 1 0.0000 9 C8 1.0252 -12.0428 -4.1658 C.1 1 0.0000 10 N2 1.4888 -13.4524 -4.3120 N.1 1 0.0000 11 C9 4.7760 -8.8110 -5.2110 C.3 1 0.0000 12 O1 5.3851 -9.7125 -4.2981 0.3 1 0.0000 13 C10 6.5616 -9.0508 -3.8577 C.ar 1 0.0000 14 C11 6.5072 -7.7586 -3.2671 C.ar 1 0.0000 15 C12 7.6679 -7.1020 -2.8454 C.ar 1 0.0000 16 C13 8.9160 -7.7139 -2.9935 C.ar 1 0.0000 17 C14 8.9944 -8.9884 -3.5654 C.ar 1 0.0000 18 C15 7.8419 -9.6521 -3.9890 C.ar 1 0.0000 19 C16 7.9166 -11.0141 -4.5939 C.3 1 0.0000 20 C17 7.5785 -5.7432 -2.2345 C.3 1 0.0000 21 C18 5.4896 -8.8934 -6.5609 C.3 1 0.0000 22 O2 2.7299 -8.8437 -6.4067 O.2 1 0.0000 23 H1 3.1997 -10.5749 -3.9365 H 1 0.0000 24 H2 1.7538 -7.4452 -4.2043 H 1 0.0000 25 H3 -0.6118 -6.9501 -3.6697 H 1 0.0000 26 H4 -2.2331 -8.8074 -3.3558 H 1 0.0000 27 H5 -1.4772 -11.1449 -3.5828 H 1 0.0000 28 H6 4.8498 -7.7951 -4.8224 H 1 0.0000 29 H7 5.5472 -7.2799 -3.1448 H 1 0.0000 30 H8 9.8186 -7.2146 -2.6727 H 1 0.0000 31 H9 9.9576 -9.4626 -3.6794 H 1 0.0000 32 H10 6.9141 -11.3520 -4.8540 H 1 0.0000 33 H11 8.3583 -11.7058 -3.8760 H 1 0.0000 34 H12 8.5336 -10.9794 -5.4912 H 1 0.0000 35 H13 8.5780 -5.3968 -1.9718 H 1 0.0000 36 H14 6.9610 -5.7886 -1.3372 H 1 0.0000 37 H15 7.1303 -5.0532 -2.9494 H 1 0.0000 38 H16 6.5388 -8.6285 -6.4348 H 1 0.0000 39 H17 5.0225 -8.2014 -7.2624 H 1 0.0000 40 H18 5.4149 -9.9097 -6.9498 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 9 10 3 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 18 19 1 21 15 20 1 22 11 21 1 23 1 22 2 24 2 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 11 28 1 30 14 29 1 31 16 30 1 32 17 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 21 39 1 41 21 40 1 @MOLECULE Chembridge-9018865_1_2 40 41 0 0 0 SMALL NO_CHARGES VDW energy = 42.440195 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.8910 -10.7968 -4.7753 C.ar 1 0.0000 4 C3 2.3329 -11.8399 -5.5928 C.ar 1 0.0000 5 C4 1.4461 -12.8611 -5.9511 C.ar 1 0.0000 6 C5 0.1271 -12.8408 -5.4906 C.ar 1 0.0000 7 C6 -0.2995 -11.7934 -4.6668 C.ar 1 0.0000 8 C7 0.5780 -10.7711 -4.3027 C.ar 1 0.0000 9 C8 0.1331 -9.6541 -3.4179 C.1 1 0.0000 10 N2 -0.3115 -8.5384 -2.5342 N.1 1 0.0000 11 C9 4.7760 -8.8110 -5.2110 C.3 1 0.0000 12 O1 4.8970 -7.8303 -4.1909 0.3 1 0.0000 13 C10 4.1886 -6.7013 -4.6804 C.ar 1 0.0000 14 C11 4.3792 -6.2258 -6.0066 C.ar 1 0.0000 15 C12 3.6906 -5.1058 -6.4839 C.ar 1 0.0000 16 C13 2.7881 -4.4297 -5.6578 C.ar 1 0.0000 17 C14 2.5782 -4.8831 -4.3509 C.ar 1 0.0000 18 C15 3.2601 -6.0000 -3.8655 C.ar 1 0.0000 19 C16 3.0370 -6.4935 -2.4751 C.3 1 0.0000 20 C17 3.9170 -4.6272 -7.8793 C.3 1 0.0000 21 C18 5.5728 -10.0556 -4.8181 C.3 1 0.0000 22 O2 2.7299 -8.8437 -6.4067 O.2 1 0.0000 23 H1 2.8692 -9.6216 -3.4717 H 1 0.0000 24 H2 3.3515 -11.8655 -5.9519 H 1 0.0000 25 H3 1.7789 -13.6690 -6.5854 H 1 0.0000 26 H4 -0.5656 -13.6234 -5.7623 H 1 0.0000 27 H5 -1.3183 -11.7771 -4.3093 H 1 0.0000 28 H6 5.1652 -8.4110 -6.1475 H 1 0.0000 29 H7 5.0711 -6.7441 -6.6533 H 1 0.0000 30 H8 2.2527 -3.5626 -6.0162 H 1 0.0000 31 H9 1.8806 -4.3624 -3.7122 H 1 0.0000 32 H10 3.6602 -7.3688 -2.2955 H 1 0.0000 33 H11 1.9878 -6.7627 -2.3501 H 1 0.0000 34 H12 3.2974 -5.7091 -1.7653 H 1 0.0000 35 H13 3.2975 -3.7505 -8.0675 H 1 0.0000 36 H14 3.6523 -5.4180 -8.5816 H 1 0.0000 37 H15 4.9673 -4.3651 -8.0067 H 1 0.0000 38 H16 6.6220 -9.7912 -4.6916 H 1 0.0000 39 H17 5.4804 -10.8090 -5.6010 H 1 0.0000 40 H18 5.1827 -10.4560 -3.8816 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 9 10 3 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 18 19 1 21 15 20 1 22 11 21 1 23 1 22 2 24 2 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 11 28 1 30 14 29 1 31 16 30 1 32 17 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 21 39 1 41 21 40 1 @MOLECULE Chembridge-9018865_1_3 40 41 0 0 0 SMALL NO_CHARGES VDW energy = 47.091982 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.4534 -9.6255 -4.2251 C.ar 1 0.0000 4 C3 0.5331 -10.6669 -4.3666 C.ar 1 0.0000 5 C4 -0.8252 -10.4262 -4.1321 C.ar 1 0.0000 6 C5 -1.2587 -9.1528 -3.7542 C.ar 1 0.0000 7 C6 -0.3246 -8.1212 -3.6095 C.ar 1 0.0000 8 C7 1.0324 -8.3518 -3.8398 C.ar 1 0.0000 9 C8 2.0365 -7.2588 -3.6802 C.1 1 0.0000 10 N2 3.0392 -6.1668 -3.5209 N.1 1 0.0000 11 C9 4.7760 -8.8110 -5.2110 C.3 1 0.0000 12 O1 5.3560 -9.6381 -4.2128 0.3 1 0.0000 13 C10 6.6741 -9.1387 -4.0418 C.ar 1 0.0000 14 C11 6.9402 -7.7422 -4.0253 C.ar 1 0.0000 15 C12 8.2405 -7.2511 -3.8698 C.ar 1 0.0000 16 C13 9.3134 -8.1347 -3.7203 C.ar 1 0.0000 17 C14 9.0756 -9.5135 -3.7259 C.ar 1 0.0000 18 C15 7.7816 -10.0134 -3.8801 C.ar 1 0.0000 19 C16 7.5192 -11.4824 -3.8808 C.3 1 0.0000 20 C17 8.4885 -5.7794 -3.8628 C.3 1 0.0000 21 C18 5.5165 -9.0132 -6.5335 C.3 1 0.0000 22 O2 2.7299 -8.8437 -6.4067 O.2 1 0.0000 23 H1 3.2121 -10.5430 -3.9054 H 1 0.0000 24 H2 0.8589 -11.6554 -4.6562 H 1 0.0000 25 H3 -1.5433 -11.2249 -4.2427 H 1 0.0000 26 H4 -2.3049 -8.9563 -3.5720 H 1 0.0000 27 H5 -0.6582 -7.1369 -3.3164 H 1 0.0000 28 H6 4.8529 -7.7668 -4.9074 H 1 0.0000 29 H7 6.1174 -7.0520 -4.1360 H 1 0.0000 30 H8 10.3217 -7.7658 -3.6013 H 1 0.0000 31 H9 9.9032 -10.1971 -3.6094 H 1 0.0000 32 H10 6.4526 -11.6611 -4.0125 H 1 0.0000 33 H11 7.8446 -11.9091 -2.9316 H 1 0.0000 34 H12 8.0702 -11.9491 -4.6965 H 1 0.0000 35 H13 9.5540 -5.5913 -3.7322 H 1 0.0000 36 H14 7.9345 -5.3220 -3.0428 H 1 0.0000 37 H15 8.1565 -5.3514 -4.8087 H 1 0.0000 38 H16 6.5657 -8.7483 -6.4074 H 1 0.0000 39 H17 5.0717 -8.3783 -7.3004 H 1 0.0000 40 H18 5.4388 -10.0578 -6.8374 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 9 10 3 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 18 19 1 21 15 20 1 22 11 21 1 23 1 22 2 24 2 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 11 28 1 30 14 29 1 31 16 30 1 32 17 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 21 39 1 41 21 40 1 @MOLECULE Chembridge-9018865_1_4 40 41 0 0 0 SMALL NO_CHARGES VDW energy = 48.575690 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 3.0766 -9.7259 -3.2171 C.ar 1 0.0000 4 C3 3.0698 -8.4655 -2.6145 C.ar 1 0.0000 5 C4 3.4784 -8.3334 -1.2828 C.ar 1 0.0000 6 C5 3.8868 -9.4558 -0.5579 C.ar 1 0.0000 7 C6 3.8819 -10.7128 -1.1724 C.ar 1 0.0000 8 C7 3.4747 -10.8549 -2.4997 C.ar 1 0.0000 9 C8 3.4590 -12.1934 -3.1605 C.1 1 0.0000 10 N2 3.4436 -13.5304 -3.8204 N.1 1 0.0000 11 C9 4.7760 -8.8110 -5.2110 C.3 1 0.0000 12 O1 5.5219 -9.2874 -6.3217 0.3 1 0.0000 13 C10 6.0534 -10.5347 -5.8999 C.ar 1 0.0000 14 C11 6.6488 -10.6902 -4.6182 C.ar 1 0.0000 15 C12 7.1837 -11.9158 -4.2085 C.ar 1 0.0000 16 C13 7.1368 -13.0240 -5.0593 C.ar 1 0.0000 17 C14 6.5493 -12.8975 -6.3228 C.ar 1 0.0000 18 C15 6.0124 -11.6789 -6.7408 C.ar 1 0.0000 19 C16 5.3785 -11.5376 -8.0843 C.3 1 0.0000 20 C17 7.8078 -12.0458 -2.8590 C.3 1 0.0000 21 C18 4.9112 -7.2905 -5.1210 C.3 1 0.0000 22 O2 2.7299 -8.8437 -6.4067 O.2 1 0.0000 23 H1 1.9348 -10.4623 -4.6973 H 1 0.0000 24 H2 2.7534 -7.5921 -3.1661 H 1 0.0000 25 H3 3.4791 -7.3623 -0.8108 H 1 0.0000 26 H4 4.2052 -9.3645 0.4700 H 1 0.0000 27 H5 4.1962 -11.5812 -0.6130 H 1 0.0000 28 H6 5.1572 -9.2645 -4.2959 H 1 0.0000 29 H7 6.6858 -9.8409 -3.9526 H 1 0.0000 30 H8 7.5487 -13.9745 -4.7531 H 1 0.0000 31 H9 6.5115 -13.7529 -6.9806 H 1 0.0000 32 H10 5.0250 -10.5153 -8.2139 H 1 0.0000 33 H11 4.5364 -12.2258 -8.1618 H 1 0.0000 34 H12 6.1101 -11.7708 -8.8571 H 1 0.0000 35 H13 8.1653 -13.0661 -2.7210 H 1 0.0000 36 H14 7.0680 -11.8122 -2.0930 H 1 0.0000 37 H15 8.6451 -11.3526 -2.7786 H 1 0.0000 38 H16 5.9602 -7.0252 -4.9944 H 1 0.0000 39 H17 4.3388 -6.9240 -4.2684 H 1 0.0000 40 H18 4.5290 -6.8370 -6.0364 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 9 10 3 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 18 19 1 21 15 20 1 22 11 21 1 23 1 22 2 24 2 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 11 28 1 30 14 29 1 31 16 30 1 32 17 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 21 39 1 41 21 40 1 @MOLECULE Chembridge-9018865_1_5 40 41 0 0 0 SMALL NO_CHARGES VDW energy = 50.255212 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.6663 -10.5541 -4.7504 C.ar 1 0.0000 4 C3 1.7842 -11.6076 -5.6603 C.ar 1 0.0000 5 C4 0.6553 -12.3653 -5.9911 C.ar 1 0.0000 6 C5 -0.5821 -12.0733 -5.4117 C.ar 1 0.0000 7 C6 -0.6836 -11.0197 -4.4967 C.ar 1 0.0000 8 C7 0.4368 -10.2592 -4.1593 C.ar 1 0.0000 9 C8 0.3389 -9.1383 -3.1782 C.1 1 0.0000 10 N2 0.2408 -8.0187 -2.1983 N.1 1 0.0000 11 C9 4.7760 -8.8110 -5.2110 C.3 1 0.0000 12 O1 5.3167 -8.4080 -6.4609 0.3 1 0.0000 13 C10 5.3339 -9.5873 -7.2514 C.ar 1 0.0000 14 C11 5.7973 -10.8243 -6.7255 C.ar 1 0.0000 15 C12 5.8261 -11.9827 -7.5088 C.ar 1 0.0000 16 C13 5.3895 -11.9458 -8.8362 C.ar 1 0.0000 17 C14 4.9222 -10.7417 -9.3741 C.ar 1 0.0000 18 C15 4.8891 -9.5804 -8.6005 C.ar 1 0.0000 19 C16 4.3862 -8.2938 -9.1650 C.3 1 0.0000 20 C17 6.3240 -13.2650 -6.9296 C.3 1 0.0000 21 C18 4.8949 -7.6611 -4.2100 C.3 1 0.0000 22 O2 2.7299 -8.8437 -6.4067 O.2 1 0.0000 23 H1 3.0457 -9.8127 -3.4915 H 1 0.0000 24 H2 2.7371 -11.8424 -6.1118 H 1 0.0000 25 H3 0.7373 -13.1790 -6.6961 H 1 0.0000 26 H4 -1.4597 -12.6512 -5.6611 H 1 0.0000 27 H5 -1.6391 -10.7937 -4.0473 H 1 0.0000 28 H6 5.3264 -9.6752 -4.8387 H 1 0.0000 29 H7 6.1326 -10.8634 -5.7000 H 1 0.0000 30 H8 5.4094 -12.8344 -9.4501 H 1 0.0000 31 H9 4.5837 -10.7120 -10.3989 H 1 0.0000 32 H10 4.4431 -7.5161 -8.4042 H 1 0.0000 33 H11 3.3502 -8.4174 -9.4816 H 1 0.0000 34 H12 4.9963 -8.0104 -10.0219 H 1 0.0000 35 H13 6.2714 -14.0490 -7.6849 H 1 0.0000 36 H14 5.7067 -13.5408 -6.0745 H 1 0.0000 37 H15 7.3573 -13.1396 -6.6063 H 1 0.0000 38 H16 5.9439 -7.3960 -4.0831 H 1 0.0000 39 H17 4.4800 -7.9699 -3.2500 H 1 0.0000 40 H18 4.3435 -6.7969 -4.5824 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 9 10 3 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 18 19 1 21 15 20 1 22 11 21 1 23 1 22 2 24 2 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 11 28 1 30 14 29 1 31 16 30 1 32 17 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 21 39 1 41 21 40 1 @MOLECULE Chembridge-9018865_1_6 40 41 0 0 0 SMALL NO_CHARGES VDW energy = 53.472416 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.5081 -9.5089 -4.1050 C.ar 1 0.0000 4 C3 1.1905 -8.1583 -3.9413 C.ar 1 0.0000 5 C4 -0.1037 -7.7943 -3.5535 C.ar 1 0.0000 6 C5 -1.0746 -8.7751 -3.3355 C.ar 1 0.0000 7 C6 -0.7440 -10.1234 -3.5100 C.ar 1 0.0000 8 C7 0.5437 -10.4964 -3.8980 C.ar 1 0.0000 9 C8 0.9026 -11.9320 -4.0939 C.1 1 0.0000 10 N2 1.2610 -13.3661 -4.2895 N.1 1 0.0000 11 C9 4.7760 -8.8110 -5.2110 C.3 1 0.0000 12 O1 5.4807 -9.0798 -6.4144 0.3 1 0.0000 13 C10 6.8423 -8.8165 -6.1098 C.ar 1 0.0000 14 C11 7.4186 -9.2306 -4.8778 C.ar 1 0.0000 15 C12 8.7565 -8.9596 -4.5730 C.ar 1 0.0000 16 C13 9.5616 -8.2738 -5.4871 C.ar 1 0.0000 17 C14 9.0189 -7.8624 -6.7094 C.ar 1 0.0000 18 C15 7.6852 -8.1285 -7.0230 C.ar 1 0.0000 19 C16 7.1008 -7.6987 -8.3271 C.3 1 0.0000 20 C17 9.3309 -9.4020 -3.2685 C.3 1 0.0000 21 C18 4.8899 -7.3235 -4.8754 C.3 1 0.0000 22 O2 2.7299 -8.8437 -6.4067 O.2 1 0.0000 23 H1 3.1690 -10.6347 -3.9999 H 1 0.0000 24 H2 1.9337 -7.3926 -4.1098 H 1 0.0000 25 H3 -0.3563 -6.7528 -3.4216 H 1 0.0000 26 H4 -2.0760 -8.5048 -3.0348 H 1 0.0000 27 H5 -1.4937 -10.8823 -3.3429 H 1 0.0000 28 H6 5.2041 -9.4003 -4.3999 H 1 0.0000 29 H7 6.8056 -9.7645 -4.1673 H 1 0.0000 30 H8 10.5956 -8.0579 -5.2607 H 1 0.0000 31 H9 9.6400 -7.3337 -7.4168 H 1 0.0000 32 H10 6.0552 -8.0009 -8.3743 H 1 0.0000 33 H11 7.6517 -8.1673 -9.1431 H 1 0.0000 34 H12 7.1712 -6.6152 -8.4168 H 1 0.0000 35 H13 10.3774 -9.1027 -3.2124 H 1 0.0000 36 H14 9.2573 -10.4868 -3.1889 H 1 0.0000 37 H15 8.7757 -8.9395 -2.4525 H 1 0.0000 38 H16 5.9389 -7.0582 -4.7486 H 1 0.0000 39 H17 4.3491 -7.1164 -3.9514 H 1 0.0000 40 H18 4.4609 -6.7342 -5.6867 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 9 10 3 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 18 19 1 21 15 20 1 22 11 21 1 23 1 22 2 24 2 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 11 28 1 30 14 29 1 31 16 30 1 32 17 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 21 39 1 41 21 40 1 @MOLECULE Chembridge-9018865_1_7 40 41 0 0 0 SMALL NO_CHARGES VDW energy = 53.735977 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.4185 -9.7861 -4.3637 C.ar 1 0.0000 4 C3 0.6849 -10.9593 -4.1706 C.ar 1 0.0000 5 C4 -0.7103 -10.8966 -4.0861 C.ar 1 0.0000 6 C5 -1.3666 -9.6675 -4.1897 C.ar 1 0.0000 7 C6 -0.6183 -8.4999 -4.3761 C.ar 1 0.0000 8 C7 0.7737 -8.5521 -4.4601 C.ar 1 0.0000 9 C8 1.5800 -7.3104 -4.6511 C.1 1 0.0000 10 N2 2.3852 -6.0700 -4.8420 N.1 1 0.0000 11 C9 4.7760 -8.8110 -5.2110 C.3 1 0.0000 12 O1 5.2050 -9.1847 -3.9097 0.3 1 0.0000 13 C10 6.5161 -8.6534 -3.7881 C.ar 1 0.0000 14 C11 6.8286 -7.3426 -4.2413 C.ar 1 0.0000 15 C12 8.1233 -6.8247 -4.1330 C.ar 1 0.0000 16 C13 9.1437 -7.5935 -3.5655 C.ar 1 0.0000 17 C14 8.8589 -8.8839 -3.1056 C.ar 1 0.0000 18 C15 7.5700 -9.4094 -3.2088 C.ar 1 0.0000 19 C16 7.2570 -10.7823 -2.7150 C.3 1 0.0000 20 C17 8.4213 -5.4470 -4.6236 C.3 1 0.0000 21 C18 5.6174 -9.5457 -6.2553 C.3 1 0.0000 22 O2 2.7299 -8.8437 -6.4067 O.2 1 0.0000 23 H1 3.2398 -10.4168 -3.7962 H 1 0.0000 24 H2 1.1835 -11.9141 -4.0869 H 1 0.0000 25 H3 -1.2847 -11.7991 -3.9403 H 1 0.0000 26 H4 -2.4431 -9.6083 -4.1271 H 1 0.0000 27 H5 -1.1242 -7.5492 -4.4552 H 1 0.0000 28 H6 4.8969 -7.7351 -5.3384 H 1 0.0000 29 H7 6.0460 -6.7399 -4.6772 H 1 0.0000 30 H8 10.1473 -7.2036 -3.4788 H 1 0.0000 31 H9 9.6458 -9.4783 -2.6662 H 1 0.0000 32 H10 6.2034 -10.9994 -2.8874 H 1 0.0000 33 H11 7.4700 -10.8407 -1.6472 H 1 0.0000 34 H12 7.8703 -11.5083 -3.2476 H 1 0.0000 35 H13 9.4744 -5.2217 -4.4557 H 1 0.0000 36 H14 7.8044 -4.7283 -4.0839 H 1 0.0000 37 H15 8.2015 -5.3864 -5.6894 H 1 0.0000 38 H16 6.6666 -9.2810 -6.1291 H 1 0.0000 39 H17 5.2886 -9.2592 -7.2547 H 1 0.0000 40 H18 5.4957 -10.6221 -6.1281 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 9 10 3 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 18 19 1 21 15 20 1 22 11 21 1 23 1 22 2 24 2 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 11 28 1 30 14 29 1 31 16 30 1 32 17 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 21 39 1 41 21 40 1 @MOLECULE Chembridge-9018865_1_8 40 41 0 0 0 SMALL NO_CHARGES VDW energy = 60.057781 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 2.0941 -10.9469 -4.7479 C.ar 1 0.0000 4 C3 2.7034 -11.8705 -5.6008 C.ar 1 0.0000 5 C4 2.0343 -13.0547 -5.9293 C.ar 1 0.0000 6 C5 0.7659 -13.3146 -5.4042 C.ar 1 0.0000 7 C6 0.1709 -12.3835 -4.5458 C.ar 1 0.0000 8 C7 0.8309 -11.2003 -4.2111 C.ar 1 0.0000 9 C8 0.2067 -10.2052 -3.2899 C.1 1 0.0000 10 N2 -0.4171 -9.2114 -2.3698 N.1 1 0.0000 11 C9 4.7760 -8.8110 -5.2110 C.3 1 0.0000 12 O1 4.9673 -8.2349 -3.9271 0.3 1 0.0000 13 C10 6.3043 -7.7571 -3.9340 C.ar 1 0.0000 14 C11 6.9418 -7.3587 -5.1408 C.ar 1 0.0000 15 C12 8.2632 -6.9004 -5.1485 C.ar 1 0.0000 16 C13 8.9872 -6.8195 -3.9554 C.ar 1 0.0000 17 C14 8.3789 -7.1991 -2.7540 C.ar 1 0.0000 18 C15 7.0607 -7.6573 -2.7357 C.ar 1 0.0000 19 C16 6.4029 -8.0579 -1.4576 C.3 1 0.0000 20 C17 8.9068 -6.4952 -6.4327 C.3 1 0.0000 21 C18 5.6385 -10.0671 -5.3393 C.3 1 0.0000 22 O2 2.7299 -8.8437 -6.4067 O.2 1 0.0000 23 H1 2.7095 -9.5034 -3.4930 H 1 0.0000 24 H2 3.6849 -11.6795 -6.0099 H 1 0.0000 25 H3 2.4969 -13.7721 -6.5904 H 1 0.0000 26 H4 0.2405 -14.2248 -5.6524 H 1 0.0000 27 H5 -0.8088 -12.5836 -4.1384 H 1 0.0000 28 H6 5.0643 -8.0923 -5.9784 H 1 0.0000 29 H7 6.3892 -7.4138 -6.0666 H 1 0.0000 30 H8 10.0088 -6.4686 -3.9508 H 1 0.0000 31 H9 8.9366 -7.1361 -1.8316 H 1 0.0000 32 H10 5.3828 -8.3827 -1.6598 H 1 0.0000 33 H11 6.3849 -7.2064 -0.7768 H 1 0.0000 34 H12 6.9617 -8.8749 -1.0023 H 1 0.0000 35 H13 9.9288 -6.1695 -6.2397 H 1 0.0000 36 H14 8.3418 -5.6769 -6.8794 H 1 0.0000 37 H15 8.9182 -7.3442 -7.1161 H 1 0.0000 38 H16 6.6878 -9.8027 -5.2129 H 1 0.0000 39 H17 5.4922 -10.5100 -6.3249 H 1 0.0000 40 H18 5.3494 -10.7863 -4.5719 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 9 10 3 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 18 19 1 21 15 20 1 22 11 21 1 23 1 22 2 24 2 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 11 28 1 30 14 29 1 31 16 30 1 32 17 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 21 39 1 41 21 40 1 @MOLECULE Chembridge-9018865_1_9 40 41 0 0 0 SMALL NO_CHARGES VDW energy = 63.624366 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.6779 -10.5695 -4.7537 C.ar 1 0.0000 4 C3 0.6038 -10.6440 -3.8635 C.ar 1 0.0000 5 C4 -0.5053 -11.4352 -4.1826 C.ar 1 0.0000 6 C5 -0.5410 -12.1433 -5.3865 C.ar 1 0.0000 7 C6 0.5390 -12.0536 -6.2715 C.ar 1 0.0000 8 C7 1.6490 -11.2660 -5.9629 C.ar 1 0.0000 9 C8 2.8021 -11.1586 -6.9049 C.1 1 0.0000 10 N2 3.9537 -11.0516 -7.8459 N.1 1 0.0000 11 C9 4.7760 -8.8110 -5.2110 C.3 1 0.0000 12 O1 4.9465 -8.1287 -3.9771 0.3 1 0.0000 13 C10 4.1234 -6.9761 -4.0776 C.ar 1 0.0000 14 C11 4.0475 -6.2234 -5.2813 C.ar 1 0.0000 15 C12 3.2465 -5.0807 -5.3754 C.ar 1 0.0000 16 C13 2.4932 -4.6567 -4.2769 C.ar 1 0.0000 17 C14 2.5458 -5.3853 -3.0835 C.ar 1 0.0000 18 C15 3.3418 -6.5271 -2.9797 C.ar 1 0.0000 19 C16 3.3983 -7.3131 -1.7125 C.3 1 0.0000 20 C17 3.1927 -4.3080 -6.6512 C.3 1 0.0000 21 C18 5.6269 -10.0815 -5.2123 C.3 1 0.0000 22 O2 2.7299 -8.8437 -6.4067 O.2 1 0.0000 23 H1 3.0366 -9.8006 -3.4889 H 1 0.0000 24 H2 0.6212 -10.0983 -2.9313 H 1 0.0000 25 H3 -1.3380 -11.5007 -3.4984 H 1 0.0000 26 H4 -1.3917 -12.7577 -5.6417 H 1 0.0000 27 H5 0.5122 -12.5994 -7.2028 H 1 0.0000 28 H6 5.0886 -8.1635 -6.0304 H 1 0.0000 29 H7 4.6226 -6.5455 -6.1363 H 1 0.0000 30 H8 1.8728 -3.7745 -4.3386 H 1 0.0000 31 H9 1.9637 -5.0595 -2.2346 H 1 0.0000 32 H10 4.0718 -8.1599 -1.8396 H 1 0.0000 33 H11 2.4001 -7.6764 -1.4666 H 1 0.0000 34 H12 3.7617 -6.6765 -0.9065 H 1 0.0000 35 H13 2.5212 -3.4577 -6.5327 H 1 0.0000 36 H14 2.8267 -4.9526 -7.4507 H 1 0.0000 37 H15 4.1917 -3.9510 -6.9012 H 1 0.0000 38 H16 6.6761 -9.8171 -5.0859 H 1 0.0000 39 H17 5.4965 -10.6059 -6.1595 H 1 0.0000 40 H18 5.3134 -10.7295 -4.3929 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 9 10 3 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 18 19 1 21 15 20 1 22 11 21 1 23 1 22 2 24 2 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 11 28 1 30 14 29 1 31 16 30 1 32 17 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 21 39 1 41 21 40 1 @MOLECULE Chembridge-9018865_1_10 40 41 0 0 0 SMALL NO_CHARGES VDW energy = 65.009854 @ATOM 1 C1 3.3295 -9.1762 -5.3855 C.2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.am 1 0.0000 3 C2 1.4180 -9.9448 -4.4780 C.ar 1 0.0000 4 C3 0.8206 -11.2047 -4.3913 C.ar 1 0.0000 5 C4 -0.5739 -11.3130 -4.4304 C.ar 1 0.0000 6 C5 -1.3651 -10.1677 -4.5510 C.ar 1 0.0000 7 C6 -0.7530 -8.9120 -4.6298 C.ar 1 0.0000 8 C7 0.6370 -8.7936 -4.5902 C.ar 1 0.0000 9 C8 1.2978 -7.4572 -4.6659 C.1 1 0.0000 10 N2 1.9576 -6.1222 -4.7417 N.1 1 0.0000 11 C9 4.7760 -8.8110 -5.2110 C.3 1 0.0000 12 O1 5.3877 -8.6776 -6.4857 0.3 1 0.0000 13 C10 5.7741 -9.9951 -6.8478 C.ar 1 0.0000 14 C11 4.9659 -11.1189 -6.5237 C.ar 1 0.0000 15 C12 5.3534 -12.4176 -6.8692 C.ar 1 0.0000 16 C13 6.5534 -12.6358 -7.5524 C.ar 1 0.0000 17 C14 7.3623 -11.5448 -7.8888 C.ar 1 0.0000 18 C15 6.9841 -10.2450 -7.5488 C.ar 1 0.0000 19 C16 7.8382 -9.0758 -7.9096 C.3 1 0.0000 20 C17 4.4861 -13.5777 -6.5094 C.3 1 0.0000 21 C18 4.8802 -7.4860 -4.4548 C.3 1 0.0000 22 O2 2.7299 -8.8437 -6.4067 O.2 1 0.0000 23 H1 3.2404 -10.2920 -3.7062 H 1 0.0000 24 H2 1.4238 -12.0958 -4.2955 H 1 0.0000 25 H3 -1.0433 -12.2833 -4.3673 H 1 0.0000 26 H4 -2.4421 -10.2405 -4.5833 H 1 0.0000 27 H5 -1.3634 -8.0260 -4.7219 H 1 0.0000 28 H6 5.2823 -9.5932 -4.6451 H 1 0.0000 29 H7 4.0354 -10.9598 -5.9998 H 1 0.0000 30 H8 6.8627 -13.6350 -7.8223 H 1 0.0000 31 H9 8.2888 -11.7118 -8.4174 H 1 0.0000 32 H10 7.3675 -8.1590 -7.5565 H 1 0.0000 33 H11 7.9529 -9.0315 -8.9930 H 1 0.0000 34 H12 8.8176 -9.1847 -7.4451 H 1 0.0000 35 H13 4.9502 -14.5000 -6.8585 H 1 0.0000 36 H14 3.5097 -13.4604 -6.9799 H 1 0.0000 37 H15 4.3652 -13.6179 -5.4270 H 1 0.0000 38 H16 5.9292 -7.2208 -4.3279 H 1 0.0000 39 H17 4.4107 -7.5877 -3.4759 H 1 0.0000 40 H18 4.3729 -6.7038 -5.0209 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 9 10 3 11 1 11 1 12 11 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 18 19 1 21 15 20 1 22 11 21 1 23 1 22 2 24 2 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 11 28 1 30 14 29 1 31 16 30 1 32 17 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 21 39 1 41 21 40 1 @MOLECULE Chembridge-5806572_1_1 48 51 0 0 0 SMALL NO_CHARGES VDW energy = -73.223001 @ATOM 1 N1 -6.5125 -5.3251 2.6684 N.ar 1 0.0000 2 C1 -5.8839 -4.8720 3.7636 C.ar 1 0.0000 3 N2 -5.5265 -3.6081 4.0008 N.ar 1 0.0000 4 C2 -5.8823 -2.7620 3.0229 C.ar 1 0.0000 5 S1 -5.5321 -1.1015 3.1571 S.2 1 0.0000 6 C3 -6.2415 -0.7728 1.6489 C.ar 1 0.0000 7 C4 -6.7302 -1.9083 1.0242 C.ar 1 0.0000 8 C5 -6.5436 -3.0837 1.8453 C.ar 1 0.0000 9 C6 -6.8579 -4.4411 1.7243 C.ar 1 0.0000 10 O1 -7.4595 -4.7123 0.6982 O.2 1 0.0000 11 C7 -7.3775 -1.8288 -0.3299 C.3 1 0.0000 12 C8 -7.0916 -0.4959 -1.0390 C.3 1 0.0000 13 C9 -7.2513 0.6981 -0.0904 C.3 1 0.0000 14 C10 -6.2676 0.6153 1.0846 C.3 1 0.0000 15 S2 -5.6780 -5.8660 4.5600 S.3 1 0.0000 16 C11 -4.7280 -4.9144 5.7562 C.3 1 0.0000 17 C12 -4.2942 -5.8269 6.9046 C.ar 1 0.0000 18 C13 -5.2477 -6.5057 7.7118 C.ar 1 0.0000 19 C14 -4.8499 -7.3307 8.7701 C.ar 1 0.0000 20 C15 -3.4934 -7.5083 9.0523 C.ar 1 0.0000 21 C16 -2.5349 -6.8559 8.2673 C.ar 1 0.0000 22 C17 -2.9220 -6.0325 7.2092 C.ar 1 0.0000 23 C18 -6.7200 -6.7580 2.6950 C.3 1 0.0000 24 C19 -7.4260 -7.1850 1.4400 C.2 1 0.0000 25 C20 -6.6960 -7.5316 0.3210 C.2 1 0.0000 26 C21 -8.9269 -7.2341 1.4019 C.3 1 0.0000 27 H1 -8.4554 -1.9367 -0.2093 H 1 0.0000 28 H2 -6.9973 -2.6423 -0.9477 H 1 0.0000 29 H3 -7.7876 -0.3819 -1.8701 H 1 0.0000 30 H4 -6.0702 -0.5104 -1.4192 H 1 0.0000 31 H5 -8.2692 0.7075 0.2994 H 1 0.0000 32 H6 -7.0653 1.6183 -0.6443 H 1 0.0000 33 H7 -6.5781 1.3130 1.8623 H 1 0.0000 34 H8 -5.2693 0.8797 0.7360 H 1 0.0000 35 H9 -5.3431 -4.1042 6.1478 H 1 0.0000 36 H10 -3.8455 -4.4974 5.2704 H 1 0.0000 37 H11 -6.2993 -6.3768 7.4998 H 1 0.0000 38 H12 -5.5925 -7.8326 9.3735 H 1 0.0000 39 H13 -3.1760 -8.1423 9.8679 H 1 0.0000 40 H14 -1.4851 -6.9918 8.4825 H 1 0.0000 41 H15 -2.1633 -5.5457 6.6141 H 1 0.0000 42 H16 -7.3270 -7.0210 3.5610 H 1 0.0000 43 H17 -5.7560 -7.2630 2.7590 H 1 0.0000 44 H18 -7.2077 -7.8411 -0.5905 H 1 0.0000 45 H19 -5.6067 -7.4960 0.3484 H 1 0.0000 46 H20 -9.2551 -7.5642 0.4167 H 1 0.0000 47 H21 -9.3287 -6.2414 1.6058 H 1 0.0000 48 H22 -9.2859 -7.9329 2.1564 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 4 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 2 12 7 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 6 14 1 17 2 15 1 18 15 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 2 29 24 26 1 30 11 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 16 35 1 39 16 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE Chembridge-5806572_1_2 48 51 0 0 0 SMALL NO_CHARGES VDW energy = -71.617900 @ATOM 1 N1 -6.5125 -5.3251 2.6684 N.ar 1 0.0000 2 C1 -5.8839 -4.8720 3.7636 C.ar 1 0.0000 3 N2 -5.5265 -3.6081 4.0008 N.ar 1 0.0000 4 C2 -5.8823 -2.7620 3.0229 C.ar 1 0.0000 5 S1 -5.5321 -1.1015 3.1571 S.2 1 0.0000 6 C3 -6.2415 -0.7728 1.6489 C.ar 1 0.0000 7 C4 -6.7302 -1.9083 1.0242 C.ar 1 0.0000 8 C5 -6.5436 -3.0837 1.8453 C.ar 1 0.0000 9 C6 -6.8579 -4.4411 1.7243 C.ar 1 0.0000 10 O1 -7.4595 -4.7123 0.6982 O.2 1 0.0000 11 C7 -7.3775 -1.8288 -0.3299 C.3 1 0.0000 12 C8 -7.0916 -0.4959 -1.0390 C.3 1 0.0000 13 C9 -7.2513 0.6981 -0.0904 C.3 1 0.0000 14 C10 -6.2676 0.6153 1.0846 C.3 1 0.0000 15 S2 -5.6780 -5.8660 4.5600 S.3 1 0.0000 16 C11 -6.6037 -5.1612 5.9331 C.3 1 0.0000 17 C12 -6.6969 -6.1862 7.0646 C.ar 1 0.0000 18 C13 -7.6606 -7.2313 7.0396 C.ar 1 0.0000 19 C14 -7.7530 -8.1614 8.0814 C.ar 1 0.0000 20 C15 -6.8868 -8.0819 9.1744 C.ar 1 0.0000 21 C16 -5.9246 -7.0656 9.2189 C.ar 1 0.0000 22 C17 -5.8240 -6.1347 8.1842 C.ar 1 0.0000 23 C18 -6.7200 -6.7580 2.6950 C.3 1 0.0000 24 C19 -5.4691 -7.4535 2.2396 C.2 1 0.0000 25 C20 -5.0377 -8.5930 2.8880 C.2 1 0.0000 26 C21 -4.6867 -6.9087 1.0788 C.3 1 0.0000 27 H1 -8.4554 -1.9367 -0.2093 H 1 0.0000 28 H2 -6.9973 -2.6423 -0.9477 H 1 0.0000 29 H3 -7.7876 -0.3819 -1.8701 H 1 0.0000 30 H4 -6.0702 -0.5104 -1.4192 H 1 0.0000 31 H5 -8.2692 0.7075 0.2994 H 1 0.0000 32 H6 -7.0653 1.6183 -0.6443 H 1 0.0000 33 H7 -6.5781 1.3130 1.8623 H 1 0.0000 34 H8 -5.2693 0.8797 0.7360 H 1 0.0000 35 H9 -7.6068 -4.8969 5.5982 H 1 0.0000 36 H10 -6.0945 -4.2673 6.2938 H 1 0.0000 37 H11 -8.3334 -7.3029 6.1971 H 1 0.0000 38 H12 -8.4968 -8.9442 8.0434 H 1 0.0000 39 H13 -6.9508 -8.7944 9.9844 H 1 0.0000 40 H14 -5.2529 -7.0020 10.0624 H 1 0.0000 41 H15 -5.0689 -5.3644 8.2385 H 1 0.0000 42 H16 -7.5432 -7.0181 2.0300 H 1 0.0000 43 H17 -6.9599 -7.0710 3.7113 H 1 0.0000 44 H18 -4.1295 -9.0982 2.5585 H 1 0.0000 45 H19 -5.6054 -8.9886 3.7305 H 1 0.0000 46 H20 -3.8187 -7.5415 0.8963 H 1 0.0000 47 H21 -4.3568 -5.8948 1.3061 H 1 0.0000 48 H22 -5.3179 -6.8945 0.1910 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 4 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 2 12 7 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 6 14 1 17 2 15 1 18 15 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 2 29 24 26 1 30 11 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 16 35 1 39 16 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE Chembridge-5806572_1_3 48 51 0 0 0 SMALL NO_CHARGES VDW energy = -68.324297 @ATOM 1 N1 -6.5125 -5.3251 2.6684 N.ar 1 0.0000 2 C1 -5.8839 -4.8720 3.7636 C.ar 1 0.0000 3 N2 -5.5265 -3.6081 4.0008 N.ar 1 0.0000 4 C2 -5.8823 -2.7620 3.0229 C.ar 1 0.0000 5 S1 -5.5321 -1.1015 3.1571 S.2 1 0.0000 6 C3 -6.2415 -0.7728 1.6489 C.ar 1 0.0000 7 C4 -6.7302 -1.9083 1.0242 C.ar 1 0.0000 8 C5 -6.5436 -3.0837 1.8453 C.ar 1 0.0000 9 C6 -6.8579 -4.4411 1.7243 C.ar 1 0.0000 10 O1 -7.4595 -4.7123 0.6982 O.2 1 0.0000 11 C7 -7.3775 -1.8288 -0.3299 C.3 1 0.0000 12 C8 -7.0916 -0.4959 -1.0390 C.3 1 0.0000 13 C9 -7.2513 0.6981 -0.0904 C.3 1 0.0000 14 C10 -6.2676 0.6153 1.0846 C.3 1 0.0000 15 S2 -5.6780 -5.8660 4.5600 S.3 1 0.0000 16 C11 -5.0329 -4.8586 5.9046 C.3 1 0.0000 17 C12 -4.6641 -5.7592 7.0847 C.ar 1 0.0000 18 C13 -3.5876 -5.4354 7.9553 C.ar 1 0.0000 19 C14 -3.2433 -6.2665 9.0275 C.ar 1 0.0000 20 C15 -3.9626 -7.4397 9.2676 C.ar 1 0.0000 21 C16 -5.0315 -7.7769 8.4282 C.ar 1 0.0000 22 C17 -5.3830 -6.9537 7.3576 C.ar 1 0.0000 23 C18 -6.7200 -6.7580 2.6950 C.3 1 0.0000 24 C19 -7.1994 -7.2195 1.3485 C.2 1 0.0000 25 C20 -6.2902 -7.4710 0.3410 C.2 1 0.0000 26 C21 -8.6685 -7.4066 1.0977 C.3 1 0.0000 27 H1 -8.4554 -1.9367 -0.2093 H 1 0.0000 28 H2 -6.9973 -2.6423 -0.9477 H 1 0.0000 29 H3 -7.7876 -0.3819 -1.8701 H 1 0.0000 30 H4 -6.0702 -0.5104 -1.4192 H 1 0.0000 31 H5 -8.2692 0.7075 0.2994 H 1 0.0000 32 H6 -7.0653 1.6183 -0.6443 H 1 0.0000 33 H7 -6.5781 1.3130 1.8623 H 1 0.0000 34 H8 -5.2693 0.8797 0.7360 H 1 0.0000 35 H9 -5.7911 -4.1409 6.2178 H 1 0.0000 36 H10 -4.1457 -4.3238 5.5647 H 1 0.0000 37 H11 -3.0268 -4.5288 7.7795 H 1 0.0000 38 H12 -2.4179 -6.0029 9.6731 H 1 0.0000 39 H13 -3.7040 -8.0887 10.0921 H 1 0.0000 40 H14 -5.5901 -8.6829 8.6117 H 1 0.0000 41 H15 -6.2158 -7.2321 6.7287 H 1 0.0000 42 H16 -7.4665 -7.0029 3.4502 H 1 0.0000 43 H17 -5.7808 -7.2561 2.9363 H 1 0.0000 44 H18 -6.6373 -7.8055 -0.6369 H 1 0.0000 45 H19 -5.2238 -7.3353 0.5228 H 1 0.0000 46 H20 -8.8226 -7.7429 0.0727 H 1 0.0000 47 H21 -9.1875 -6.4604 1.2522 H 1 0.0000 48 H22 -9.0618 -8.1529 1.7869 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 4 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 2 12 7 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 6 14 1 17 2 15 1 18 15 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 2 29 24 26 1 30 11 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 16 35 1 39 16 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE Chembridge-5806572_1_4 48 51 0 0 0 SMALL NO_CHARGES VDW energy = -67.592138 @ATOM 1 N1 -6.5125 -5.3251 2.6684 N.ar 1 0.0000 2 C1 -5.8839 -4.8720 3.7636 C.ar 1 0.0000 3 N2 -5.5265 -3.6081 4.0008 N.ar 1 0.0000 4 C2 -5.8823 -2.7620 3.0229 C.ar 1 0.0000 5 S1 -5.5321 -1.1015 3.1571 S.2 1 0.0000 6 C3 -6.2415 -0.7728 1.6489 C.ar 1 0.0000 7 C4 -6.7302 -1.9083 1.0242 C.ar 1 0.0000 8 C5 -6.5436 -3.0837 1.8453 C.ar 1 0.0000 9 C6 -6.8579 -4.4411 1.7243 C.ar 1 0.0000 10 O1 -7.4595 -4.7123 0.6982 O.2 1 0.0000 11 C7 -7.3775 -1.8288 -0.3299 C.3 1 0.0000 12 C8 -7.0916 -0.4959 -1.0390 C.3 1 0.0000 13 C9 -7.2513 0.6981 -0.0904 C.3 1 0.0000 14 C10 -6.2676 0.6153 1.0846 C.3 1 0.0000 15 S2 -5.6780 -5.8660 4.5600 S.3 1 0.0000 16 C11 -4.8630 -4.8840 5.8290 C.3 1 0.0000 17 C12 -4.3258 -5.8088 6.9226 C.ar 1 0.0000 18 C13 -3.2256 -6.6772 6.6837 C.ar 1 0.0000 19 C14 -2.7428 -7.5317 7.6814 C.ar 1 0.0000 20 C15 -3.3363 -7.5432 8.9459 C.ar 1 0.0000 21 C16 -4.4170 -6.6922 9.2078 C.ar 1 0.0000 22 C17 -4.9044 -5.8357 8.2197 C.ar 1 0.0000 23 C18 -6.7200 -6.7580 2.6950 C.3 1 0.0000 24 C19 -7.0233 -7.2458 1.3072 C.2 1 0.0000 25 C20 -5.9968 -7.6498 0.4777 C.2 1 0.0000 26 C21 -8.4438 -7.2932 0.8212 C.3 1 0.0000 27 H1 -8.4554 -1.9367 -0.2093 H 1 0.0000 28 H2 -6.9973 -2.6423 -0.9477 H 1 0.0000 29 H3 -7.7876 -0.3819 -1.8701 H 1 0.0000 30 H4 -6.0702 -0.5104 -1.4192 H 1 0.0000 31 H5 -8.2692 0.7075 0.2994 H 1 0.0000 32 H6 -7.0653 1.6183 -0.6443 H 1 0.0000 33 H7 -6.5781 1.3130 1.8623 H 1 0.0000 34 H8 -5.2693 0.8797 0.7360 H 1 0.0000 35 H9 -5.5776 -4.1845 6.2628 H 1 0.0000 36 H10 -4.0366 -4.3291 5.3843 H 1 0.0000 37 H11 -2.7580 -6.6737 5.7097 H 1 0.0000 38 H12 -1.9086 -8.1869 7.4755 H 1 0.0000 39 H13 -2.9716 -8.2001 9.7227 H 1 0.0000 40 H14 -4.8776 -6.6982 10.1848 H 1 0.0000 41 H15 -5.7346 -5.1838 8.4486 H 1 0.0000 42 H16 -7.5564 -6.9916 3.3533 H 1 0.0000 43 H17 -5.8187 -7.2483 3.0633 H 1 0.0000 44 H18 -6.2160 -8.0035 -0.5300 H 1 0.0000 45 H19 -4.9657 -7.6155 0.8302 H 1 0.0000 46 H20 -8.4663 -7.6715 -0.2003 H 1 0.0000 47 H21 -8.8711 -6.2906 0.8476 H 1 0.0000 48 H22 -9.0252 -7.9524 1.4647 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 4 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 2 12 7 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 6 14 1 17 2 15 1 18 15 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 2 29 24 26 1 30 11 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 16 35 1 39 16 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE Chembridge-5806572_1_5 48 51 0 0 0 SMALL NO_CHARGES VDW energy = -63.846352 @ATOM 1 N1 -6.5125 -5.3251 2.6684 N.ar 1 0.0000 2 C1 -5.8839 -4.8720 3.7636 C.ar 1 0.0000 3 N2 -5.5265 -3.6081 4.0008 N.ar 1 0.0000 4 C2 -5.8823 -2.7620 3.0229 C.ar 1 0.0000 5 S1 -5.5321 -1.1015 3.1571 S.2 1 0.0000 6 C3 -6.2415 -0.7728 1.6489 C.ar 1 0.0000 7 C4 -6.7302 -1.9083 1.0242 C.ar 1 0.0000 8 C5 -6.5436 -3.0837 1.8453 C.ar 1 0.0000 9 C6 -6.8579 -4.4411 1.7243 C.ar 1 0.0000 10 O1 -7.4595 -4.7123 0.6982 O.2 1 0.0000 11 C7 -7.3775 -1.8288 -0.3299 C.3 1 0.0000 12 C8 -7.0916 -0.4959 -1.0390 C.3 1 0.0000 13 C9 -7.2513 0.6981 -0.0904 C.3 1 0.0000 14 C10 -6.2676 0.6153 1.0846 C.3 1 0.0000 15 S2 -5.6780 -5.8660 4.5600 S.3 1 0.0000 16 C11 -4.9470 -4.8698 5.8685 C.3 1 0.0000 17 C12 -4.5144 -5.7788 7.0201 C.ar 1 0.0000 18 C13 -5.2831 -6.9143 7.3962 C.ar 1 0.0000 19 C14 -4.8927 -7.7383 8.4580 C.ar 1 0.0000 20 C15 -3.7249 -7.4600 9.1722 C.ar 1 0.0000 21 C16 -2.9472 -6.3512 8.8166 C.ar 1 0.0000 22 C17 -3.3277 -5.5247 7.7584 C.ar 1 0.0000 23 C18 -6.7200 -6.7580 2.6950 C.3 1 0.0000 24 C19 -7.7095 -7.1404 1.6318 C.2 1 0.0000 25 C20 -7.3073 -7.9102 0.5590 C.2 1 0.0000 26 C21 -9.1370 -6.6844 1.7350 C.3 1 0.0000 27 H1 -8.4554 -1.9367 -0.2093 H 1 0.0000 28 H2 -6.9973 -2.6423 -0.9477 H 1 0.0000 29 H3 -7.7876 -0.3819 -1.8701 H 1 0.0000 30 H4 -6.0702 -0.5104 -1.4192 H 1 0.0000 31 H5 -8.2692 0.7075 0.2994 H 1 0.0000 32 H6 -7.0653 1.6183 -0.6443 H 1 0.0000 33 H7 -6.5781 1.3130 1.8623 H 1 0.0000 34 H8 -5.2693 0.8797 0.7360 H 1 0.0000 35 H9 -5.6803 -4.1488 6.2299 H 1 0.0000 36 H10 -4.0781 -4.3389 5.4787 H 1 0.0000 37 H11 -6.1866 -7.1396 6.8481 H 1 0.0000 38 H12 -5.4954 -8.5931 8.7293 H 1 0.0000 39 H13 -3.4155 -8.0894 9.9943 H 1 0.0000 40 H14 -2.0433 -6.1337 9.3664 H 1 0.0000 41 H15 -2.7072 -4.6795 7.4992 H 1 0.0000 42 H16 -7.1044 -7.0512 3.6717 H 1 0.0000 43 H17 -5.7731 -7.2652 2.5090 H 1 0.0000 44 H18 -8.0247 -8.1877 -0.2135 H 1 0.0000 45 H19 -6.2713 -8.2412 0.4839 H 1 0.0000 46 H20 -9.7004 -7.0564 0.8797 H 1 0.0000 47 H21 -9.1710 -5.5948 1.7472 H 1 0.0000 48 H22 -9.5756 -7.0714 2.6539 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 4 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 2 12 7 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 6 14 1 17 2 15 1 18 15 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 2 29 24 26 1 30 11 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 16 35 1 39 16 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE Chembridge-5806572_1_6 48 51 0 0 0 SMALL NO_CHARGES VDW energy = -63.108378 @ATOM 1 N1 -6.5125 -5.3251 2.6684 N.ar 1 0.0000 2 C1 -5.8839 -4.8720 3.7636 C.ar 1 0.0000 3 N2 -5.5265 -3.6081 4.0008 N.ar 1 0.0000 4 C2 -5.8823 -2.7620 3.0229 C.ar 1 0.0000 5 S1 -5.5321 -1.1015 3.1571 S.2 1 0.0000 6 C3 -6.2415 -0.7728 1.6489 C.ar 1 0.0000 7 C4 -6.7302 -1.9083 1.0242 C.ar 1 0.0000 8 C5 -6.5436 -3.0837 1.8453 C.ar 1 0.0000 9 C6 -6.8579 -4.4411 1.7243 C.ar 1 0.0000 10 O1 -7.4595 -4.7123 0.6982 O.2 1 0.0000 11 C7 -7.3775 -1.8288 -0.3299 C.3 1 0.0000 12 C8 -7.0916 -0.4959 -1.0390 C.3 1 0.0000 13 C9 -7.2513 0.6981 -0.0904 C.3 1 0.0000 14 C10 -6.2676 0.6153 1.0846 C.3 1 0.0000 15 S2 -5.6780 -5.8660 4.5600 S.3 1 0.0000 16 C11 -5.8837 -4.9045 6.0673 C.3 1 0.0000 17 C12 -5.6227 -5.7976 7.2814 C.ar 1 0.0000 18 C13 -6.6787 -6.4983 7.9260 C.ar 1 0.0000 19 C14 -6.4406 -7.3055 9.0442 C.ar 1 0.0000 20 C15 -5.1456 -7.4432 9.5497 C.ar 1 0.0000 21 C16 -4.0877 -6.7686 8.9282 C.ar 1 0.0000 22 C17 -4.3153 -5.9627 7.8118 C.ar 1 0.0000 23 C18 -6.7200 -6.7580 2.6950 C.3 1 0.0000 24 C19 -6.6918 -7.2941 1.2923 C.2 1 0.0000 25 C20 -5.6131 -7.0283 0.4732 C.2 1 0.0000 26 C21 -7.8379 -8.1189 0.7800 C.3 1 0.0000 27 H1 -8.4554 -1.9367 -0.2093 H 1 0.0000 28 H2 -6.9973 -2.6423 -0.9477 H 1 0.0000 29 H3 -7.7876 -0.3819 -1.8701 H 1 0.0000 30 H4 -6.0702 -0.5104 -1.4192 H 1 0.0000 31 H5 -8.2692 0.7075 0.2994 H 1 0.0000 32 H6 -7.0653 1.6183 -0.6443 H 1 0.0000 33 H7 -6.5781 1.3130 1.8623 H 1 0.0000 34 H8 -5.2693 0.8797 0.7360 H 1 0.0000 35 H9 -6.9006 -4.5146 6.1145 H 1 0.0000 36 H10 -5.1767 -4.0745 6.0683 H 1 0.0000 37 H11 -7.6835 -6.4004 7.5409 H 1 0.0000 38 H12 -7.2595 -7.8246 9.5211 H 1 0.0000 39 H13 -4.9515 -8.0633 10.4133 H 1 0.0000 40 H14 -3.0851 -6.8737 9.3161 H 1 0.0000 41 H15 -3.4816 -5.4582 7.3460 H 1 0.0000 42 H16 -7.6866 -6.9766 3.1483 H 1 0.0000 43 H17 -5.9290 -7.2283 3.2794 H 1 0.0000 44 H18 -5.5921 -7.4165 -0.5454 H 1 0.0000 45 H19 -4.7812 -6.4296 0.8447 H 1 0.0000 46 H20 -7.6403 -8.4165 -0.2494 H 1 0.0000 47 H21 -8.7553 -7.5312 0.8193 H 1 0.0000 48 H22 -7.9498 -9.0081 1.3992 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 4 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 2 12 7 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 6 14 1 17 2 15 1 18 15 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 2 29 24 26 1 30 11 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 16 35 1 39 16 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE Chembridge-5806572_1_7 48 51 0 0 0 SMALL NO_CHARGES VDW energy = -61.613976 @ATOM 1 N1 -6.5125 -5.3251 2.6684 N.ar 1 0.0000 2 C1 -5.8839 -4.8720 3.7636 C.ar 1 0.0000 3 N2 -5.5265 -3.6081 4.0008 N.ar 1 0.0000 4 C2 -5.8823 -2.7620 3.0229 C.ar 1 0.0000 5 S1 -5.5321 -1.1015 3.1571 S.2 1 0.0000 6 C3 -6.2415 -0.7728 1.6489 C.ar 1 0.0000 7 C4 -6.7302 -1.9083 1.0242 C.ar 1 0.0000 8 C5 -6.5436 -3.0837 1.8453 C.ar 1 0.0000 9 C6 -6.8579 -4.4411 1.7243 C.ar 1 0.0000 10 O1 -7.4595 -4.7123 0.6982 O.2 1 0.0000 11 C7 -7.3775 -1.8288 -0.3299 C.3 1 0.0000 12 C8 -7.0916 -0.4959 -1.0390 C.3 1 0.0000 13 C9 -7.2513 0.6981 -0.0904 C.3 1 0.0000 14 C10 -6.2676 0.6153 1.0846 C.3 1 0.0000 15 S2 -5.6780 -5.8660 4.5600 S.3 1 0.0000 16 C11 -3.9559 -5.4545 4.8824 C.3 1 0.0000 17 C12 -3.2761 -6.6264 5.5926 C.ar 1 0.0000 18 C13 -2.3044 -6.4136 6.6086 C.ar 1 0.0000 19 C14 -1.6741 -7.4866 7.2491 C.ar 1 0.0000 20 C15 -1.9958 -8.8008 6.9016 C.ar 1 0.0000 21 C16 -2.9546 -9.0363 5.9087 C.ar 1 0.0000 22 C17 -3.5893 -7.9728 5.2656 C.ar 1 0.0000 23 C18 -6.7200 -6.7580 2.6950 C.3 1 0.0000 24 C19 -6.8140 -7.2764 1.2885 C.2 1 0.0000 25 C20 -5.9115 -6.8518 0.3344 C.2 1 0.0000 26 C21 -7.8908 -8.2566 0.9195 C.3 1 0.0000 27 H1 -8.4554 -1.9367 -0.2093 H 1 0.0000 28 H2 -6.9973 -2.6423 -0.9477 H 1 0.0000 29 H3 -7.7876 -0.3819 -1.8701 H 1 0.0000 30 H4 -6.0702 -0.5104 -1.4192 H 1 0.0000 31 H5 -8.2692 0.7075 0.2994 H 1 0.0000 32 H6 -7.0653 1.6183 -0.6443 H 1 0.0000 33 H7 -6.5781 1.3130 1.8623 H 1 0.0000 34 H8 -5.2693 0.8797 0.7360 H 1 0.0000 35 H9 -3.9057 -4.5677 5.5143 H 1 0.0000 36 H10 -3.4467 -5.2568 3.9389 H 1 0.0000 37 H11 -2.0507 -5.4008 6.8863 H 1 0.0000 38 H12 -0.9348 -7.3009 8.0149 H 1 0.0000 39 H13 -1.5140 -9.6362 7.3895 H 1 0.0000 40 H14 -3.2061 -10.0513 5.6383 H 1 0.0000 41 H15 -4.3305 -8.1805 4.5078 H 1 0.0000 42 H16 -7.6444 -6.9812 3.2273 H 1 0.0000 43 H17 -5.8825 -7.2364 3.2031 H 1 0.0000 44 H18 -5.9794 -7.2272 -0.6869 H 1 0.0000 45 H19 -5.1299 -6.1404 0.6020 H 1 0.0000 46 H20 -7.8003 -8.5165 -0.1348 H 1 0.0000 47 H21 -8.8681 -7.8090 1.1014 H 1 0.0000 48 H22 -7.7852 -9.1560 1.5249 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 4 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 2 12 7 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 6 14 1 17 2 15 1 18 15 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 2 29 24 26 1 30 11 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 16 35 1 39 16 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE Chembridge-5806572_1_8 48 51 0 0 0 SMALL NO_CHARGES VDW energy = -60.430336 @ATOM 1 N1 -6.5125 -5.3251 2.6684 N.ar 1 0.0000 2 C1 -5.8839 -4.8720 3.7636 C.ar 1 0.0000 3 N2 -5.5265 -3.6081 4.0008 N.ar 1 0.0000 4 C2 -5.8823 -2.7620 3.0229 C.ar 1 0.0000 5 S1 -5.5321 -1.1015 3.1571 S.2 1 0.0000 6 C3 -6.2415 -0.7728 1.6489 C.ar 1 0.0000 7 C4 -6.7302 -1.9083 1.0242 C.ar 1 0.0000 8 C5 -6.5436 -3.0837 1.8453 C.ar 1 0.0000 9 C6 -6.8579 -4.4411 1.7243 C.ar 1 0.0000 10 O1 -7.4595 -4.7123 0.6982 O.2 1 0.0000 11 C7 -7.3775 -1.8288 -0.3299 C.3 1 0.0000 12 C8 -7.0916 -0.4959 -1.0390 C.3 1 0.0000 13 C9 -7.2513 0.6981 -0.0904 C.3 1 0.0000 14 C10 -6.2676 0.6153 1.0846 C.3 1 0.0000 15 S2 -5.6780 -5.8660 4.5600 S.3 1 0.0000 16 C11 -4.4122 -5.0309 5.5292 C.3 1 0.0000 17 C12 -3.2682 -4.5995 4.6100 C.ar 1 0.0000 18 C13 -2.6937 -5.4989 3.6705 C.ar 1 0.0000 19 C14 -1.6388 -5.1067 2.8386 C.ar 1 0.0000 20 C15 -1.1290 -3.8082 2.9133 C.ar 1 0.0000 21 C16 -1.6825 -2.9019 3.8259 C.ar 1 0.0000 22 C17 -2.7355 -3.2834 4.6585 C.ar 1 0.0000 23 C18 -6.7200 -6.7580 2.6950 C.3 1 0.0000 24 C19 -7.0714 -7.2387 1.3161 C.2 1 0.0000 25 C20 -6.0713 -7.5213 0.4078 C.2 1 0.0000 26 C21 -8.5114 -7.4111 0.9248 C.3 1 0.0000 27 H1 -8.4554 -1.9367 -0.2093 H 1 0.0000 28 H2 -6.9973 -2.6423 -0.9477 H 1 0.0000 29 H3 -7.7876 -0.3819 -1.8701 H 1 0.0000 30 H4 -6.0702 -0.5104 -1.4192 H 1 0.0000 31 H5 -8.2692 0.7075 0.2994 H 1 0.0000 32 H6 -7.0653 1.6183 -0.6443 H 1 0.0000 33 H7 -6.5781 1.3130 1.8623 H 1 0.0000 34 H8 -5.2693 0.8797 0.7360 H 1 0.0000 35 H9 -4.0301 -5.7101 6.2913 H 1 0.0000 36 H10 -4.8431 -4.1522 6.0097 H 1 0.0000 37 H11 -3.0829 -6.5046 3.6032 H 1 0.0000 38 H12 -1.2144 -5.8089 2.1355 H 1 0.0000 39 H13 -0.3140 -3.4960 2.2761 H 1 0.0000 40 H14 -1.2911 -1.8969 3.8856 H 1 0.0000 41 H15 -3.1499 -2.5639 5.3492 H 1 0.0000 42 H16 -7.5334 -6.9945 3.3807 H 1 0.0000 43 H17 -5.8068 -7.2506 3.0295 H 1 0.0000 44 H18 -6.3255 -7.8696 -0.5935 H 1 0.0000 45 H19 -5.0261 -7.3962 0.6915 H 1 0.0000 46 H20 -8.5688 -7.7647 -0.1042 H 1 0.0000 47 H21 -9.0287 -6.4554 1.0108 H 1 0.0000 48 H22 -8.9817 -8.1389 1.5849 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 4 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 2 12 7 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 6 14 1 17 2 15 1 18 15 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 2 29 24 26 1 30 11 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 16 35 1 39 16 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE Chembridge-5806572_1_9 48 51 0 0 0 SMALL NO_CHARGES VDW energy = -58.446188 @ATOM 1 N1 -6.5125 -5.3251 2.6684 N.ar 1 0.0000 2 C1 -5.8839 -4.8720 3.7636 C.ar 1 0.0000 3 N2 -5.5265 -3.6081 4.0008 N.ar 1 0.0000 4 C2 -5.8823 -2.7620 3.0229 C.ar 1 0.0000 5 S1 -5.5321 -1.1015 3.1571 S.2 1 0.0000 6 C3 -6.2415 -0.7728 1.6489 C.ar 1 0.0000 7 C4 -6.7302 -1.9083 1.0242 C.ar 1 0.0000 8 C5 -6.5436 -3.0837 1.8453 C.ar 1 0.0000 9 C6 -6.8579 -4.4411 1.7243 C.ar 1 0.0000 10 O1 -7.4595 -4.7123 0.6982 O.2 1 0.0000 11 C7 -7.3775 -1.8288 -0.3299 C.3 1 0.0000 12 C8 -7.0916 -0.4959 -1.0390 C.3 1 0.0000 13 C9 -7.2513 0.6981 -0.0904 C.3 1 0.0000 14 C10 -6.2676 0.6153 1.0846 C.3 1 0.0000 15 S2 -5.6780 -5.8660 4.5600 S.3 1 0.0000 16 C11 -4.8082 -4.8952 5.8009 C.3 1 0.0000 17 C12 -3.3080 -4.9131 5.5028 C.ar 1 0.0000 18 C13 -2.6773 -3.8421 4.8124 C.ar 1 0.0000 19 C14 -1.3068 -3.8653 4.5294 C.ar 1 0.0000 20 C15 -0.5240 -4.9510 4.9294 C.ar 1 0.0000 21 C16 -1.1208 -6.0149 5.6167 C.ar 1 0.0000 22 C17 -2.4862 -6.0000 5.9046 C.ar 1 0.0000 23 C18 -6.7200 -6.7580 2.6950 C.3 1 0.0000 24 C19 -7.0857 -7.2365 1.3191 C.2 1 0.0000 25 C20 -6.0979 -7.6358 0.4418 C.2 1 0.0000 26 C21 -8.5267 -7.2798 0.8971 C.3 1 0.0000 27 H1 -8.4554 -1.9367 -0.2093 H 1 0.0000 28 H2 -6.9973 -2.6423 -0.9477 H 1 0.0000 29 H3 -7.7876 -0.3819 -1.8701 H 1 0.0000 30 H4 -6.0702 -0.5104 -1.4192 H 1 0.0000 31 H5 -8.2692 0.7075 0.2994 H 1 0.0000 32 H6 -7.0653 1.6183 -0.6443 H 1 0.0000 33 H7 -6.5781 1.3130 1.8623 H 1 0.0000 34 H8 -5.2693 0.8797 0.7360 H 1 0.0000 35 H9 -4.9880 -5.3211 6.7881 H 1 0.0000 36 H10 -5.1708 -3.8673 5.7780 H 1 0.0000 37 H11 -3.2737 -2.9966 4.5013 H 1 0.0000 38 H12 -0.8498 -3.0423 3.9989 H 1 0.0000 39 H13 0.5348 -4.9789 4.7148 H 1 0.0000 40 H14 -0.5181 -6.8555 5.9280 H 1 0.0000 41 H15 -2.9216 -6.8295 6.4421 H 1 0.0000 42 H16 -7.5262 -6.9953 3.3887 H 1 0.0000 43 H17 -5.8035 -7.2513 3.0192 H 1 0.0000 44 H18 -6.3625 -7.9828 -0.5573 H 1 0.0000 45 H19 -5.0520 -7.6045 0.7478 H 1 0.0000 46 H20 -8.5954 -7.6515 -0.1249 H 1 0.0000 47 H21 -8.9514 -6.2771 0.9491 H 1 0.0000 48 H22 -9.0793 -7.9428 1.5617 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 4 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 2 12 7 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 6 14 1 17 2 15 1 18 15 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 2 29 24 26 1 30 11 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 16 35 1 39 16 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE Chembridge-5806572_1_10 48 51 0 0 0 SMALL NO_CHARGES VDW energy = -58.043188 @ATOM 1 N1 -6.5125 -5.3251 2.6684 N.ar 1 0.0000 2 C1 -5.8839 -4.8720 3.7636 C.ar 1 0.0000 3 N2 -5.5265 -3.6081 4.0008 N.ar 1 0.0000 4 C2 -5.8823 -2.7620 3.0229 C.ar 1 0.0000 5 S1 -5.5321 -1.1015 3.1571 S.2 1 0.0000 6 C3 -6.2415 -0.7728 1.6489 C.ar 1 0.0000 7 C4 -6.7302 -1.9083 1.0242 C.ar 1 0.0000 8 C5 -6.5436 -3.0837 1.8453 C.ar 1 0.0000 9 C6 -6.8579 -4.4411 1.7243 C.ar 1 0.0000 10 O1 -7.4595 -4.7123 0.6982 O.2 1 0.0000 11 C7 -7.3775 -1.8288 -0.3299 C.3 1 0.0000 12 C8 -7.0916 -0.4959 -1.0390 C.3 1 0.0000 13 C9 -7.2513 0.6981 -0.0904 C.3 1 0.0000 14 C10 -6.2676 0.6153 1.0846 C.3 1 0.0000 15 S2 -5.6780 -5.8660 4.5600 S.3 1 0.0000 16 C11 -5.9448 -4.9180 6.0663 C.3 1 0.0000 17 C12 -7.4466 -4.7653 6.3133 C.ar 1 0.0000 18 C13 -8.0066 -3.5262 6.7287 C.ar 1 0.0000 19 C14 -9.3793 -3.3909 6.9662 C.ar 1 0.0000 20 C15 -10.2343 -4.4819 6.7924 C.ar 1 0.0000 21 C16 -9.7077 -5.7111 6.3774 C.ar 1 0.0000 22 C17 -8.3406 -5.8551 6.1368 C.ar 1 0.0000 23 C18 -6.7200 -6.7580 2.6950 C.3 1 0.0000 24 C19 -5.4072 -7.4579 2.4886 C.2 1 0.0000 25 C20 -5.2026 -8.7135 3.0240 C.2 1 0.0000 26 C21 -4.3162 -6.7912 1.7003 C.3 1 0.0000 27 H1 -8.4554 -1.9367 -0.2093 H 1 0.0000 28 H2 -6.9973 -2.6423 -0.9477 H 1 0.0000 29 H3 -7.7876 -0.3819 -1.8701 H 1 0.0000 30 H4 -6.0702 -0.5104 -1.4192 H 1 0.0000 31 H5 -8.2692 0.7075 0.2994 H 1 0.0000 32 H6 -7.0653 1.6183 -0.6443 H 1 0.0000 33 H7 -6.5781 1.3130 1.8623 H 1 0.0000 34 H8 -5.2693 0.8797 0.7360 H 1 0.0000 35 H9 -5.4915 -3.9322 5.9611 H 1 0.0000 36 H10 -5.4892 -5.4386 6.9089 H 1 0.0000 37 H11 -7.3539 -2.6757 6.8633 H 1 0.0000 38 H12 -9.7820 -2.4407 7.2862 H 1 0.0000 39 H13 -11.2954 -4.3880 6.9743 H 1 0.0000 40 H14 -10.3663 -6.5564 6.2414 H 1 0.0000 41 H15 -7.9597 -6.8118 5.8107 H 1 0.0000 42 H16 -7.4109 -7.0397 1.9007 H 1 0.0000 43 H17 -7.1373 -7.0462 3.6600 H 1 0.0000 44 H18 -4.2498 -9.2220 2.8752 H 1 0.0000 45 H19 -5.9943 -9.1976 3.5963 H 1 0.0000 46 H20 -3.4463 -7.4459 1.6574 H 1 0.0000 47 H21 -4.0416 -5.8521 2.1811 H 1 0.0000 48 H22 -4.6696 -6.5915 0.6894 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 4 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 2 12 7 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 6 14 1 17 2 15 1 18 15 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 1 23 1 27 23 24 1 28 24 25 2 29 24 26 1 30 11 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 16 35 1 39 16 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE Chembridge-5458439_1_1 48 48 0 0 0 SMALL NO_CHARGES VDW energy = 86.116083 @ATOM 1 C1 -1.3527 2.4406 -10.9632 C.3 1 0.0000 2 C2 -1.7210 1.2690 -11.8760 C.3 1 0.0000 3 N1 -1.4225 1.6186 -13.2596 N.4 1 0.0000 4 C3 -2.6139 1.4250 -14.0777 C.3 1 0.0000 5 C4 -0.3485 0.7659 -13.7562 C.3 1 0.0000 6 C5 -1.6200 2.0560 -9.5070 C.3 1 0.0000 7 N2 -1.4506 3.2277 -8.6558 N.4 1 0.0000 8 C6 -1.3497 2.8056 -7.2646 C.3 1 0.0000 9 C7 -0.6427 3.9055 -6.4618 C.3 1 0.0000 10 C8 -0.6258 3.5819 -4.9685 C.3 1 0.0000 11 C9 -2.0290 3.3095 -4.4356 C.3 1 0.0000 12 C10 -2.7307 2.2130 -5.2314 C.3 1 0.0000 13 C11 -2.7587 2.5285 -6.7251 C.3 1 0.0000 14 C12 -4.1687 2.0761 -4.7258 C.3 1 0.0000 15 C13 0.1296 2.7767 -11.1383 C.3 1 0.0000 16 C14 -2.1993 3.6606 -11.3317 C.3 1 0.0000 17 H1 -2.7847 1.0530 -11.7774 H 1 0.0000 18 H2 -1.1435 0.3900 -11.5899 H 1 0.0000 19 H3 -1.1323 2.5952 -13.3080 H 1 0.0000 20 H4 -2.3911 1.6862 -15.1125 H 1 0.0000 21 H5 -3.4172 2.0617 -13.7062 H 1 0.0000 22 H6 -2.9241 0.3811 -14.0259 H 1 0.0000 23 H7 -0.1253 1.0281 -14.7897 H 1 0.0000 24 H8 -0.6592 -0.2773 -13.7042 H 1 0.0000 25 H9 0.5422 0.9117 -13.1437 H 1 0.0000 26 H10 -2.6389 1.6806 -9.4110 H 1 0.0000 27 H11 -0.9176 1.2809 -9.2010 H 1 0.0000 28 H12 -0.5997 3.7216 -8.9236 H 1 0.0000 29 H13 -2.2528 3.8469 -8.7661 H 1 0.0000 30 H14 -0.7614 1.8904 -7.2033 H 1 0.0000 31 H15 -1.1661 4.8480 -6.6138 H 1 0.0000 32 H16 0.3845 3.9983 -6.8164 H 1 0.0000 33 H17 -0.1998 4.4284 -4.4283 H 1 0.0000 34 H18 -0.0070 2.6980 -4.8058 H 1 0.0000 35 H19 -2.6160 4.2259 -4.5034 H 1 0.0000 36 H20 -1.9580 3.0004 -3.3939 H 1 0.0000 37 H21 -2.2017 1.2720 -5.0788 H 1 0.0000 38 H22 -3.3807 3.4078 -6.8903 H 1 0.0000 39 H23 -3.1822 1.6785 -7.2589 H 1 0.0000 40 H24 -4.6797 1.2950 -5.2893 H 1 0.0000 41 H25 -4.6927 3.0222 -4.8628 H 1 0.0000 42 H26 -4.1591 1.8161 -3.6681 H 1 0.0000 43 H27 0.3923 3.6111 -10.4880 H 1 0.0000 44 H28 0.3199 3.0509 -12.1760 H 1 0.0000 45 H29 0.7327 1.9075 -10.8757 H 1 0.0000 46 H30 -1.9366 4.4949 -10.6813 H 1 0.0000 47 H31 -3.2553 3.4211 -11.2068 H 1 0.0000 48 H32 -2.0091 3.9348 -12.3693 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 1 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 8 13 1 14 12 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 7 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 10 34 1 35 11 35 1 36 11 36 1 37 12 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 14 42 1 43 15 43 1 44 15 44 1 45 15 45 1 46 16 46 1 47 16 47 1 48 16 48 1 @MOLECULE Chembridge-5458439_1_2 48 48 0 0 0 SMALL NO_CHARGES VDW energy = 88.637560 @ATOM 1 C1 -1.3527 2.4406 -10.9632 C.3 1 0.0000 2 C2 -1.7210 1.2690 -11.8760 C.3 1 0.0000 3 N1 -1.5120 1.6525 -13.2670 N.4 1 0.0000 4 C3 -2.7929 1.6721 -13.9635 C.3 1 0.0000 5 C4 -0.6245 0.6896 -13.9092 C.3 1 0.0000 6 C5 -1.6200 2.0560 -9.5070 C.3 1 0.0000 7 N2 -1.2236 3.1542 -8.6335 N.4 1 0.0000 8 C6 -0.2234 2.6819 -7.6847 C.3 1 0.0000 9 C7 0.6236 3.8743 -7.2210 C.3 1 0.0000 10 C8 1.6042 3.4674 -6.1221 C.3 1 0.0000 11 C9 0.8919 2.7944 -4.9529 C.3 1 0.0000 12 C10 0.0528 1.6061 -5.4134 C.3 1 0.0000 13 C11 -0.9353 2.0023 -6.5080 C.3 1 0.0000 14 C12 -0.7264 1.0558 -4.2167 C.3 1 0.0000 15 C13 0.1296 2.7767 -11.1383 C.3 1 0.0000 16 C14 -2.1993 3.6606 -11.3317 C.3 1 0.0000 17 H1 -2.7681 1.0069 -11.7250 H 1 0.0000 18 H2 -1.0933 0.4107 -11.6367 H 1 0.0000 19 H3 -1.0912 2.5808 -13.3037 H 1 0.0000 20 H4 -2.6369 1.9586 -15.0038 H 1 0.0000 21 H5 -3.4568 2.3912 -13.4832 H 1 0.0000 22 H6 -3.2426 0.6797 -13.9243 H 1 0.0000 23 H7 -0.4680 0.9771 -14.9482 H 1 0.0000 24 H8 -1.0747 -0.3020 -13.8696 H 1 0.0000 25 H9 0.3333 0.6760 -13.3876 H 1 0.0000 26 H10 -2.6823 1.8504 -9.3741 H 1 0.0000 27 H11 -1.0440 1.1658 -9.2545 H 1 0.0000 28 H12 -0.8299 3.9091 -9.1947 H 1 0.0000 29 H13 -2.0389 3.4964 -8.1263 H 1 0.0000 30 H14 0.4266 1.9555 -8.1718 H 1 0.0000 31 H15 -0.0364 4.6504 -6.8369 H 1 0.0000 32 H16 1.1850 4.2622 -8.0717 H 1 0.0000 33 H17 2.1173 4.3588 -5.7586 H 1 0.0000 34 H18 2.3342 2.7725 -6.5400 H 1 0.0000 35 H19 0.2387 3.5226 -4.4715 H 1 0.0000 36 H20 1.6361 2.4462 -4.2383 H 1 0.0000 37 H21 0.7171 0.8329 -5.7999 H 1 0.0000 38 H22 -1.6686 2.6922 -6.0912 H 1 0.0000 39 H23 -1.4420 1.1079 -6.8687 H 1 0.0000 40 H24 -1.3308 0.2062 -4.5355 H 1 0.0000 41 H25 -1.3784 1.8342 -3.8196 H 1 0.0000 42 H26 -0.0284 0.7373 -3.4436 H 1 0.0000 43 H27 0.3923 3.6111 -10.4880 H 1 0.0000 44 H28 0.3199 3.0509 -12.1760 H 1 0.0000 45 H29 0.7327 1.9075 -10.8757 H 1 0.0000 46 H30 -1.9366 4.4949 -10.6813 H 1 0.0000 47 H31 -3.2553 3.4211 -11.2068 H 1 0.0000 48 H32 -2.0091 3.9348 -12.3693 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 1 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 8 13 1 14 12 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 7 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 10 34 1 35 11 35 1 36 11 36 1 37 12 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 14 42 1 43 15 43 1 44 15 44 1 45 15 45 1 46 16 46 1 47 16 47 1 48 16 48 1 @MOLECULE Chembridge-5458439_1_3 48 48 0 0 0 SMALL NO_CHARGES VDW energy = 91.975958 @ATOM 1 C1 -1.3527 2.4406 -10.9632 C.3 1 0.0000 2 C2 -1.7210 1.2690 -11.8760 C.3 1 0.0000 3 N1 -0.8886 0.1176 -11.5486 N.4 1 0.0000 4 C3 -0.0949 -0.2553 -12.7136 C.3 1 0.0000 5 C4 -1.7383 -1.0026 -11.1608 C.3 1 0.0000 6 C5 -1.6200 2.0560 -9.5070 C.3 1 0.0000 7 N2 -1.5439 3.2462 -8.6680 N.4 1 0.0000 8 C6 -1.5121 2.8497 -7.2661 C.3 1 0.0000 9 C7 -0.7381 3.9073 -6.4682 C.3 1 0.0000 10 C8 -0.7845 3.6181 -4.9685 C.3 1 0.0000 11 C9 -2.2180 3.4722 -4.4673 C.3 1 0.0000 12 C10 -2.9865 2.4177 -5.2582 C.3 1 0.0000 13 C11 -2.9519 2.6997 -6.7584 C.3 1 0.0000 14 C12 -4.4429 2.4090 -4.7881 C.3 1 0.0000 15 C13 0.1296 2.7767 -11.1383 C.3 1 0.0000 16 C14 -2.1993 3.6606 -11.3317 C.3 1 0.0000 17 H1 -1.5555 1.5530 -12.9151 H 1 0.0000 18 H2 -2.7704 1.0123 -11.7321 H 1 0.0000 19 H3 -0.2668 0.3569 -10.7764 H 1 0.0000 20 H4 0.5275 -1.1164 -12.4692 H 1 0.0000 21 H5 0.5397 0.5822 -13.0042 H 1 0.0000 22 H6 -0.7598 -0.5111 -13.5389 H 1 0.0000 23 H7 -1.1158 -1.8623 -10.9154 H 1 0.0000 24 H8 -2.4024 -1.2576 -11.9862 H 1 0.0000 25 H9 -2.3312 -0.7226 -10.2892 H 1 0.0000 26 H10 -2.6133 1.6148 -9.4236 H 1 0.0000 27 H11 -0.8733 1.3329 -9.1791 H 1 0.0000 28 H12 -0.6966 3.7666 -8.8934 H 1 0.0000 29 H13 -2.3596 3.8338 -8.8369 H 1 0.0000 30 H14 -1.0018 1.8917 -7.1699 H 1 0.0000 31 H15 -1.1794 4.8852 -6.6538 H 1 0.0000 32 H16 0.3016 3.9087 -6.7973 H 1 0.0000 33 H17 -0.3046 4.4398 -4.4352 H 1 0.0000 34 H18 -0.2438 2.6911 -4.7709 H 1 0.0000 35 H19 -2.7267 4.4311 -4.5700 H 1 0.0000 36 H20 -2.1980 3.1826 -3.4178 H 1 0.0000 37 H21 -2.5396 1.4408 -5.0718 H 1 0.0000 38 H22 -3.4961 3.6222 -6.9585 H 1 0.0000 39 H23 -3.4296 1.8745 -7.2852 H 1 0.0000 40 H24 -5.0016 1.6588 -5.3483 H 1 0.0000 41 H25 -4.8848 3.3908 -4.9589 H 1 0.0000 42 H26 -4.4806 2.1736 -3.7253 H 1 0.0000 43 H27 0.3923 3.6111 -10.4880 H 1 0.0000 44 H28 0.3199 3.0509 -12.1760 H 1 0.0000 45 H29 0.7327 1.9075 -10.8757 H 1 0.0000 46 H30 -1.9366 4.4949 -10.6813 H 1 0.0000 47 H31 -3.2553 3.4211 -11.2068 H 1 0.0000 48 H32 -2.0091 3.9348 -12.3693 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 1 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 8 13 1 14 12 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 7 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 10 34 1 35 11 35 1 36 11 36 1 37 12 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 14 42 1 43 15 43 1 44 15 44 1 45 15 45 1 46 16 46 1 47 16 47 1 48 16 48 1 @MOLECULE Chembridge-5458439_1_4 48 48 0 0 0 SMALL NO_CHARGES VDW energy = 92.043432 @ATOM 1 C1 -1.3527 2.4406 -10.9632 C.3 1 0.0000 2 C2 -1.7210 1.2690 -11.8760 C.3 1 0.0000 3 N1 -0.9219 0.1035 -11.5170 N.4 1 0.0000 4 C3 -0.1411 -0.3247 -12.6717 C.3 1 0.0000 5 C4 -1.8032 -0.9803 -11.0976 C.3 1 0.0000 6 C5 -1.6200 2.0560 -9.5070 C.3 1 0.0000 7 N2 -1.6027 3.2545 -8.6766 N.4 1 0.0000 8 C6 -1.5221 2.8706 -7.2732 C.3 1 0.0000 9 C7 -0.8914 4.0217 -6.4787 C.3 1 0.0000 10 C8 -0.9023 3.7346 -4.9779 C.3 1 0.0000 11 C9 -2.3058 3.4078 -4.4774 C.3 1 0.0000 12 C10 -2.9315 2.2603 -5.2648 C.3 1 0.0000 13 C11 -2.9314 2.5389 -6.7661 C.3 1 0.0000 14 C12 -4.3754 2.0665 -4.7959 C.3 1 0.0000 15 C13 0.1296 2.7767 -11.1383 C.3 1 0.0000 16 C14 -2.1993 3.6606 -11.3317 C.3 1 0.0000 17 H1 -1.5219 1.5405 -12.9126 H 1 0.0000 18 H2 -2.7790 1.0353 -11.7582 H 1 0.0000 19 H3 -0.2923 0.3461 -10.7522 H 1 0.0000 20 H4 0.4565 -1.1964 -12.4037 H 1 0.0000 21 H5 0.5172 0.4856 -12.9859 H 1 0.0000 22 H6 -0.8142 -0.5840 -13.4891 H 1 0.0000 23 H7 -1.2056 -1.8505 -10.8287 H 1 0.0000 24 H8 -2.4756 -1.2389 -11.9152 H 1 0.0000 25 H9 -2.3865 -0.6589 -10.2338 H 1 0.0000 26 H10 -2.5951 1.5745 -9.4309 H 1 0.0000 27 H11 -0.8477 1.3670 -9.1654 H 1 0.0000 28 H12 -0.7930 3.8244 -8.9201 H 1 0.0000 29 H13 -2.4558 3.7897 -8.8345 H 1 0.0000 30 H14 -0.8932 1.9863 -7.1728 H 1 0.0000 31 H15 -1.4542 4.9342 -6.6685 H 1 0.0000 32 H16 0.1400 4.1554 -6.8069 H 1 0.0000 33 H17 -0.5325 4.6131 -4.4474 H 1 0.0000 34 H18 -0.2473 2.8854 -4.7762 H 1 0.0000 35 H19 -2.9333 4.2930 -4.5843 H 1 0.0000 36 H20 -2.2503 3.1270 -3.4267 H 1 0.0000 37 H21 -2.3632 1.3497 -5.0743 H 1 0.0000 38 H22 -3.5892 3.3832 -6.9702 H 1 0.0000 39 H23 -3.2986 1.6573 -7.2901 H 1 0.0000 40 H24 -4.8324 1.2487 -5.3537 H 1 0.0000 41 H25 -4.9395 2.9829 -4.9709 H 1 0.0000 42 H26 -4.3840 1.8322 -3.7323 H 1 0.0000 43 H27 0.3923 3.6111 -10.4880 H 1 0.0000 44 H28 0.3199 3.0509 -12.1760 H 1 0.0000 45 H29 0.7327 1.9075 -10.8757 H 1 0.0000 46 H30 -1.9366 4.4949 -10.6813 H 1 0.0000 47 H31 -3.2553 3.4211 -11.2068 H 1 0.0000 48 H32 -2.0091 3.9348 -12.3693 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 1 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 8 13 1 14 12 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 7 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 10 34 1 35 11 35 1 36 11 36 1 37 12 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 14 42 1 43 15 43 1 44 15 44 1 45 15 45 1 46 16 46 1 47 16 47 1 48 16 48 1 @MOLECULE Chembridge-5458439_1_5 48 48 0 0 0 SMALL NO_CHARGES VDW energy = 93.230845 @ATOM 1 C1 -1.3527 2.4406 -10.9632 C.3 1 0.0000 2 C2 -1.7210 1.2690 -11.8760 C.3 1 0.0000 3 N1 -1.5801 1.6755 -13.2691 N.4 1 0.0000 4 C3 -2.8962 1.7320 -13.8943 C.3 1 0.0000 5 C4 -0.7474 0.7092 -13.9762 C.3 1 0.0000 6 C5 -1.6200 2.0560 -9.5070 C.3 1 0.0000 7 N2 -0.5367 1.2096 -9.0210 N.4 1 0.0000 8 C6 -0.9574 0.5387 -7.7977 C.3 1 0.0000 9 C7 0.0944 -0.5130 -7.4210 C.3 1 0.0000 10 C8 -0.2216 -1.1590 -6.0727 C.3 1 0.0000 11 C9 -0.3919 -0.1144 -4.9741 C.3 1 0.0000 12 C10 -1.4407 0.9292 -5.3469 C.3 1 0.0000 13 C11 -1.1320 1.5859 -6.6904 C.3 1 0.0000 14 C12 -1.4736 2.0086 -4.2626 C.3 1 0.0000 15 C13 0.1296 2.7767 -11.1383 C.3 1 0.0000 16 C14 -2.1993 3.6606 -11.3317 C.3 1 0.0000 17 H1 -2.7525 0.9723 -11.6868 H 1 0.0000 18 H2 -1.0579 0.4281 -11.6733 H 1 0.0000 19 H3 -1.1441 2.5966 -13.3115 H 1 0.0000 20 H4 -2.7912 2.0357 -14.9361 H 1 0.0000 21 H5 -3.5192 2.4536 -13.3654 H 1 0.0000 22 H6 -3.3622 0.7474 -13.8489 H 1 0.0000 23 H7 -0.6418 1.0139 -15.0167 H 1 0.0000 24 H8 -1.2138 -0.2746 -13.9304 H 1 0.0000 25 H9 0.2367 0.6680 -13.5078 H 1 0.0000 26 H10 -1.6788 2.9578 -8.8974 H 1 0.0000 27 H11 -2.5623 1.5121 -9.4418 H 1 0.0000 28 H12 -0.3067 0.5128 -9.7289 H 1 0.0000 29 H13 0.2835 1.7838 -8.8293 H 1 0.0000 30 H14 -1.9113 0.0394 -7.9655 H 1 0.0000 31 H15 1.0705 -0.0341 -7.3638 H 1 0.0000 32 H16 0.1130 -1.2866 -8.1894 H 1 0.0000 33 H17 0.5958 -1.8284 -5.8015 H 1 0.0000 34 H18 -1.1459 -1.7317 -6.1637 H 1 0.0000 35 H19 0.5630 0.3865 -4.8127 H 1 0.0000 36 H20 -0.6997 -0.6132 -4.0563 H 1 0.0000 37 H21 -2.4157 0.4450 -5.4060 H 1 0.0000 38 H22 -0.2121 2.1628 -6.6001 H 1 0.0000 39 H23 -1.9530 2.2505 -6.9569 H 1 0.0000 40 H24 -2.2199 2.7606 -4.5202 H 1 0.0000 41 H25 -0.4937 2.4814 -4.1918 H 1 0.0000 42 H26 -1.7280 1.5551 -3.3055 H 1 0.0000 43 H27 0.3923 3.6111 -10.4880 H 1 0.0000 44 H28 0.3199 3.0509 -12.1760 H 1 0.0000 45 H29 0.7327 1.9075 -10.8757 H 1 0.0000 46 H30 -1.9366 4.4949 -10.6813 H 1 0.0000 47 H31 -3.2553 3.4211 -11.2068 H 1 0.0000 48 H32 -2.0091 3.9348 -12.3693 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 1 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 8 13 1 14 12 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 7 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 10 34 1 35 11 35 1 36 11 36 1 37 12 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 14 42 1 43 15 43 1 44 15 44 1 45 15 45 1 46 16 46 1 47 16 47 1 48 16 48 1 @MOLECULE Chembridge-5458439_1_6 48 48 0 0 0 SMALL NO_CHARGES VDW energy = 94.371168 @ATOM 1 C1 -1.3527 2.4406 -10.9632 C.3 1 0.0000 2 C2 -1.7210 1.2690 -11.8760 C.3 1 0.0000 3 N1 -3.0968 0.8632 -11.6145 N.4 1 0.0000 4 C3 -3.1021 -0.4266 -10.9343 C.3 1 0.0000 5 C4 -3.8189 0.7497 -12.8766 C.3 1 0.0000 6 C5 -1.6200 2.0560 -9.5070 C.3 1 0.0000 7 N2 -1.1797 3.1350 -8.6306 N.4 1 0.0000 8 C6 -1.3900 2.7475 -7.2416 C.3 1 0.0000 9 C7 -0.3451 3.4513 -6.3658 C.3 1 0.0000 10 C8 -0.5964 3.1917 -4.8811 C.3 1 0.0000 11 C9 -2.0176 3.5703 -4.4760 C.3 1 0.0000 12 C10 -3.0568 2.8673 -5.3443 C.3 1 0.0000 13 C11 -2.8190 3.1245 -6.8305 C.3 1 0.0000 14 C12 -4.4479 3.3822 -4.9677 C.3 1 0.0000 15 C13 0.1296 2.7767 -11.1383 C.3 1 0.0000 16 C14 -2.1993 3.6606 -11.3317 C.3 1 0.0000 17 H1 -1.0518 0.4316 -11.6791 H 1 0.0000 18 H2 -1.6234 1.5753 -12.9175 H 1 0.0000 19 H3 -3.5500 1.5605 -11.0241 H 1 0.0000 20 H4 -4.1307 -0.7304 -10.7388 H 1 0.0000 21 H5 -2.5616 -0.3423 -9.9912 H 1 0.0000 22 H6 -2.6176 -1.1718 -11.5655 H 1 0.0000 23 H7 -4.8469 0.4474 -12.6806 H 1 0.0000 24 H8 -3.3341 0.0047 -13.5069 H 1 0.0000 25 H9 -3.8144 1.7151 -13.3843 H 1 0.0000 26 H10 -2.6873 1.8850 -9.3659 H 1 0.0000 27 H11 -1.0717 1.1456 -9.2650 H 1 0.0000 28 H12 -0.1885 3.3159 -8.7866 H 1 0.0000 29 H13 -1.7158 3.9779 -8.8335 H 1 0.0000 30 H14 -1.2662 1.6695 -7.1413 H 1 0.0000 31 H15 -0.3914 4.5233 -6.5504 H 1 0.0000 32 H16 0.6458 3.0792 -6.6284 H 1 0.0000 33 H17 0.1085 3.7827 -4.2948 H 1 0.0000 34 H18 -0.4401 2.1313 -4.6768 H 1 0.0000 35 H19 -2.1393 4.6485 -4.5827 H 1 0.0000 36 H20 -2.1761 3.2883 -3.4363 H 1 0.0000 37 H21 -3.0051 1.7942 -5.1586 H 1 0.0000 38 H22 -2.9800 4.1820 -7.0376 H 1 0.0000 39 H23 -3.5236 2.5294 -7.4103 H 1 0.0000 40 H24 -5.1986 2.8864 -5.5838 H 1 0.0000 41 H25 -4.4945 4.4581 -5.1374 H 1 0.0000 42 H26 -4.6415 3.1716 -3.9167 H 1 0.0000 43 H27 0.3923 3.6111 -10.4880 H 1 0.0000 44 H28 0.3199 3.0509 -12.1760 H 1 0.0000 45 H29 0.7327 1.9075 -10.8757 H 1 0.0000 46 H30 -1.9366 4.4949 -10.6813 H 1 0.0000 47 H31 -3.2553 3.4211 -11.2068 H 1 0.0000 48 H32 -2.0091 3.9348 -12.3693 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 1 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 8 13 1 14 12 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 7 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 10 34 1 35 11 35 1 36 11 36 1 37 12 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 14 42 1 43 15 43 1 44 15 44 1 45 15 45 1 46 16 46 1 47 16 47 1 48 16 48 1 @MOLECULE Chembridge-5458439_1_7 48 48 0 0 0 SMALL NO_CHARGES VDW energy = 95.657147 @ATOM 1 C1 -1.3527 2.4406 -10.9632 C.3 1 0.0000 2 C2 -1.7210 1.2690 -11.8760 C.3 1 0.0000 3 N1 -1.2711 1.5509 -13.2339 N.4 1 0.0000 4 C3 -2.3021 1.1448 -14.1817 C.3 1 0.0000 5 C4 -0.0441 0.8100 -13.5037 C.3 1 0.0000 6 C5 -1.6200 2.0560 -9.5070 C.3 1 0.0000 7 N2 -3.0144 1.6566 -9.3578 N.4 1 0.0000 8 C6 -3.3244 1.4980 -7.9427 C.3 1 0.0000 9 C7 -4.8068 1.8248 -7.7192 C.3 1 0.0000 10 C8 -5.2272 1.5469 -6.2767 C.3 1 0.0000 11 C9 -4.8967 0.1173 -5.8594 C.3 1 0.0000 12 C10 -3.4217 -0.2064 -6.0779 C.3 1 0.0000 13 C11 -2.9915 0.0620 -7.5181 C.3 1 0.0000 14 C12 -3.1854 -1.6839 -5.7562 C.3 1 0.0000 15 C13 0.1296 2.7767 -11.1383 C.3 1 0.0000 16 C14 -2.1993 3.6606 -11.3317 C.3 1 0.0000 17 H1 -2.8023 1.1328 -11.8727 H 1 0.0000 18 H2 -1.2391 0.3609 -11.5140 H 1 0.0000 19 H3 -1.0941 2.5506 -13.3322 H 1 0.0000 20 H4 -1.9659 1.3553 -15.1972 H 1 0.0000 21 H5 -3.2197 1.6979 -13.9797 H 1 0.0000 22 H6 -2.4912 0.0762 -14.0765 H 1 0.0000 23 H7 0.2920 1.0217 -14.5180 H 1 0.0000 24 H8 -0.2339 -0.2579 -13.3984 H 1 0.0000 25 H9 0.7263 1.1148 -12.7944 H 1 0.0000 26 H10 -0.9715 1.2264 -9.2248 H 1 0.0000 27 H11 -1.4167 2.9108 -8.8621 H 1 0.0000 28 H12 -3.6177 2.3737 -9.7596 H 1 0.0000 29 H13 -3.1683 0.7723 -9.8409 H 1 0.0000 30 H14 -2.7185 2.1891 -7.3574 H 1 0.0000 31 H15 -5.4098 1.2126 -8.3878 H 1 0.0000 32 H16 -4.9744 2.8793 -7.9409 H 1 0.0000 33 H17 -6.3030 1.7028 -6.1860 H 1 0.0000 34 H18 -4.7024 2.2393 -5.6165 H 1 0.0000 35 H19 -5.5008 -0.5712 -6.4507 H 1 0.0000 36 H20 -5.1336 -0.0068 -4.8038 H 1 0.0000 37 H21 -2.8216 0.4107 -5.4089 H 1 0.0000 38 H22 -3.5104 -0.6321 -8.1785 H 1 0.0000 39 H23 -1.9163 -0.0923 -7.6013 H 1 0.0000 40 H24 -2.1335 -1.9260 -5.9104 H 1 0.0000 41 H25 -3.7983 -2.3006 -6.4139 H 1 0.0000 42 H26 -3.4563 -1.8782 -4.7193 H 1 0.0000 43 H27 0.3923 3.6111 -10.4880 H 1 0.0000 44 H28 0.3199 3.0509 -12.1760 H 1 0.0000 45 H29 0.7327 1.9075 -10.8757 H 1 0.0000 46 H30 -1.9366 4.4949 -10.6813 H 1 0.0000 47 H31 -3.2553 3.4211 -11.2068 H 1 0.0000 48 H32 -2.0091 3.9348 -12.3693 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 1 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 8 13 1 14 12 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 7 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 10 34 1 35 11 35 1 36 11 36 1 37 12 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 14 42 1 43 15 43 1 44 15 44 1 45 15 45 1 46 16 46 1 47 16 47 1 48 16 48 1 @MOLECULE Chembridge-5458439_1_8 48 48 0 0 0 SMALL NO_CHARGES VDW energy = 96.846431 @ATOM 1 C1 -1.3527 2.4406 -10.9632 C.3 1 0.0000 2 C2 -1.7210 1.2690 -11.8760 C.3 1 0.0000 3 N1 -1.3785 1.6003 -13.2539 N.4 1 0.0000 4 C3 -2.4264 1.1165 -14.1450 C.3 1 0.0000 5 C4 -0.1118 0.9688 -13.6058 C.3 1 0.0000 6 C5 -1.6200 2.0560 -9.5070 C.3 1 0.0000 7 N2 -0.5135 1.2490 -9.0064 N.4 1 0.0000 8 C6 -0.8626 0.7051 -7.7002 C.3 1 0.0000 9 C7 -0.1271 -0.6272 -7.5042 C.3 1 0.0000 10 C8 -0.3459 -1.1827 -6.0977 C.3 1 0.0000 11 C9 0.0347 -0.1665 -5.0254 C.3 1 0.0000 12 C10 -0.6997 1.1571 -5.2180 C.3 1 0.0000 13 C11 -0.4834 1.7249 -6.6188 C.3 1 0.0000 14 C12 -0.1834 2.1650 -4.1886 C.3 1 0.0000 15 C13 0.1296 2.7767 -11.1383 C.3 1 0.0000 16 C14 -2.1993 3.6606 -11.3317 C.3 1 0.0000 17 H1 -2.7913 1.0759 -11.8042 H 1 0.0000 18 H2 -1.1699 0.3808 -11.5674 H 1 0.0000 19 H3 -1.2927 2.6122 -13.3485 H 1 0.0000 20 H4 -2.1706 1.3639 -15.1755 H 1 0.0000 21 H5 -3.3736 1.5877 -13.8816 H 1 0.0000 22 H6 -2.5181 0.0348 -14.0438 H 1 0.0000 23 H7 0.1441 1.2175 -14.6351 H 1 0.0000 24 H8 -0.2042 -0.1122 -13.5045 H 1 0.0000 25 H9 0.6713 1.3317 -12.9389 H 1 0.0000 26 H10 -1.7141 2.9590 -8.9036 H 1 0.0000 27 H11 -2.5442 1.4815 -9.4466 H 1 0.0000 28 H12 -0.3306 0.4840 -9.6552 H 1 0.0000 29 H13 0.3197 1.8300 -8.9213 H 1 0.0000 30 H14 -1.9364 0.5253 -7.6555 H 1 0.0000 31 H15 0.9388 -0.4705 -7.6610 H 1 0.0000 32 H16 -0.5000 -1.3482 -8.2325 H 1 0.0000 33 H17 0.2663 -2.0767 -5.9717 H 1 0.0000 34 H18 -1.3990 -1.4436 -5.9810 H 1 0.0000 35 H19 1.1086 0.0147 -5.0768 H 1 0.0000 36 H20 -0.2185 -0.5726 -4.0473 H 1 0.0000 37 H21 -1.7666 0.9951 -5.0631 H 1 0.0000 38 H22 0.5667 1.9911 -6.7354 H 1 0.0000 39 H23 -1.0995 2.6152 -6.7393 H 1 0.0000 40 H24 -0.7015 3.1155 -4.3184 H 1 0.0000 41 H25 0.8869 2.3143 -4.3326 H 1 0.0000 42 H26 -0.3652 1.7846 -3.1843 H 1 0.0000 43 H27 0.3923 3.6111 -10.4880 H 1 0.0000 44 H28 0.3199 3.0509 -12.1760 H 1 0.0000 45 H29 0.7327 1.9075 -10.8757 H 1 0.0000 46 H30 -1.9366 4.4949 -10.6813 H 1 0.0000 47 H31 -3.2553 3.4211 -11.2068 H 1 0.0000 48 H32 -2.0091 3.9348 -12.3693 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 1 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 8 13 1 14 12 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 7 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 10 34 1 35 11 35 1 36 11 36 1 37 12 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 14 42 1 43 15 43 1 44 15 44 1 45 15 45 1 46 16 46 1 47 16 47 1 48 16 48 1 @MOLECULE Chembridge-5458439_1_9 48 48 0 0 0 SMALL NO_CHARGES VDW energy = 99.885767 @ATOM 1 C1 -1.3527 2.4406 -10.9632 C.3 1 0.0000 2 C2 -1.7210 1.2690 -11.8760 C.3 1 0.0000 3 N1 -1.4894 1.6444 -13.2657 N.4 1 0.0000 4 C3 -2.7578 1.6512 -13.9851 C.3 1 0.0000 5 C4 -0.5847 0.6827 -13.8852 C.3 1 0.0000 6 C5 -1.6200 2.0560 -9.5070 C.3 1 0.0000 7 N2 -1.4274 3.2221 -8.6530 N.4 1 0.0000 8 C6 -1.5645 2.8282 -7.2567 C.3 1 0.0000 9 C7 -2.9317 2.1598 -7.0612 C.3 1 0.0000 10 C8 -3.0822 1.6025 -5.6464 C.3 1 0.0000 11 C9 -1.9380 0.6592 -5.2882 C.3 1 0.0000 12 C10 -0.5785 1.3252 -5.4788 C.3 1 0.0000 13 C11 -0.4145 1.8810 -6.8915 C.3 1 0.0000 14 C12 0.5204 0.2917 -5.2212 C.3 1 0.0000 15 C13 0.1296 2.7767 -11.1383 C.3 1 0.0000 16 C14 -2.1993 3.6606 -11.3317 C.3 1 0.0000 17 H1 -2.7727 1.0185 -11.7379 H 1 0.0000 18 H2 -1.1055 0.4053 -11.6248 H 1 0.0000 19 H3 -1.0738 2.5751 -13.3012 H 1 0.0000 20 H4 -2.5850 1.9316 -15.0244 H 1 0.0000 21 H5 -3.4346 2.3693 -13.5217 H 1 0.0000 22 H6 -3.2019 0.6562 -13.9471 H 1 0.0000 23 H7 -0.4113 0.9642 -14.9232 H 1 0.0000 24 H8 -1.0293 -0.3114 -13.8469 H 1 0.0000 25 H9 0.3637 0.6787 -13.3465 H 1 0.0000 26 H10 -2.6446 1.6973 -9.4076 H 1 0.0000 27 H11 -0.9292 1.2684 -9.2064 H 1 0.0000 28 H12 -0.4956 3.6060 -8.8079 H 1 0.0000 29 H13 -2.1281 3.9275 -8.8778 H 1 0.0000 30 H14 -1.5097 3.7120 -6.6217 H 1 0.0000 31 H15 -3.0335 1.3443 -7.7754 H 1 0.0000 32 H16 -3.7152 2.8977 -7.2371 H 1 0.0000 33 H17 -4.0248 1.0575 -5.5797 H 1 0.0000 34 H18 -3.0915 2.4332 -4.9389 H 1 0.0000 35 H19 -1.9930 -0.2212 -5.9290 H 1 0.0000 36 H20 -2.0412 0.3572 -4.2471 H 1 0.0000 37 H21 -0.4820 2.1427 -4.7640 H 1 0.0000 38 H22 -0.3994 1.0525 -7.5991 H 1 0.0000 39 H23 0.5267 2.4264 -6.9506 H 1 0.0000 40 H24 1.4970 0.7576 -5.3560 H 1 0.0000 41 H25 0.4138 -0.5340 -5.9251 H 1 0.0000 42 H26 0.4336 -0.0854 -4.2031 H 1 0.0000 43 H27 0.3923 3.6111 -10.4880 H 1 0.0000 44 H28 0.3199 3.0509 -12.1760 H 1 0.0000 45 H29 0.7327 1.9075 -10.8757 H 1 0.0000 46 H30 -1.9366 4.4949 -10.6813 H 1 0.0000 47 H31 -3.2553 3.4211 -11.2068 H 1 0.0000 48 H32 -2.0091 3.9348 -12.3693 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 1 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 8 13 1 14 12 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 7 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 10 34 1 35 11 35 1 36 11 36 1 37 12 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 14 42 1 43 15 43 1 44 15 44 1 45 15 45 1 46 16 46 1 47 16 47 1 48 16 48 1 @MOLECULE Chembridge-5458439_1_10 48 48 0 0 0 SMALL NO_CHARGES VDW energy = 103.542844 @ATOM 1 C1 -1.3527 2.4406 -10.9632 C.3 1 0.0000 2 C2 -1.7210 1.2690 -11.8760 C.3 1 0.0000 3 N1 -0.7403 0.2020 -11.7167 N.4 1 0.0000 4 C3 0.2838 0.3254 -12.7474 C.3 1 0.0000 5 C4 -1.4031 -1.0910 -11.8429 C.3 1 0.0000 6 C5 -1.6200 2.0560 -9.5070 C.3 1 0.0000 7 N2 -1.1906 3.1400 -8.6313 N.4 1 0.0000 8 C6 -0.0504 2.6992 -7.8379 C.3 1 0.0000 9 C7 0.7108 3.9325 -7.3343 C.3 1 0.0000 10 C8 1.8408 3.5400 -6.3836 C.3 1 0.0000 11 C9 1.3328 2.6819 -5.2292 C.3 1 0.0000 12 C10 0.5792 1.4533 -5.7300 C.3 1 0.0000 13 C11 -0.5566 1.8339 -6.6767 C.3 1 0.0000 14 C12 -0.0050 0.7062 -4.5288 C.3 1 0.0000 15 C13 0.1296 2.7767 -11.1383 C.3 1 0.0000 16 C14 -2.1993 3.6606 -11.3317 C.3 1 0.0000 17 H1 -1.7269 1.6050 -12.9128 H 1 0.0000 18 H2 -2.7101 0.8972 -11.6088 H 1 0.0000 19 H3 -0.3064 0.2742 -10.7965 H 1 0.0000 20 H4 1.0173 -0.4725 -12.6288 H 1 0.0000 21 H5 0.7789 1.2922 -12.6540 H 1 0.0000 22 H6 -0.1800 0.2481 -13.7310 H 1 0.0000 23 H7 -0.6700 -1.8879 -11.7229 H 1 0.0000 24 H8 -1.8664 -1.1675 -12.8262 H 1 0.0000 25 H9 -2.1686 -1.1822 -11.0713 H 1 0.0000 26 H10 -2.6862 1.8763 -9.3679 H 1 0.0000 27 H11 -1.0647 1.1506 -9.2624 H 1 0.0000 28 H12 -0.9211 3.9454 -9.1953 H 1 0.0000 29 H13 -1.9567 3.3995 -8.0109 H 1 0.0000 30 H14 0.6166 2.1020 -8.4591 H 1 0.0000 31 H15 0.0177 4.5874 -6.8089 H 1 0.0000 32 H16 1.1339 4.4612 -8.1892 H 1 0.0000 33 H17 2.2930 4.4465 -5.9790 H 1 0.0000 34 H18 2.5912 2.9766 -6.9407 H 1 0.0000 35 H19 0.6618 3.2810 -4.6132 H 1 0.0000 36 H20 2.1818 2.3563 -4.6300 H 1 0.0000 37 H21 1.2761 0.8020 -6.2579 H 1 0.0000 38 H22 -1.3097 2.3919 -6.1211 H 1 0.0000 39 H23 -1.0018 0.9249 -7.0796 H 1 0.0000 40 H24 -0.5470 -0.1738 -4.8762 H 1 0.0000 41 H25 -0.6891 1.3630 -3.9911 H 1 0.0000 42 H26 0.8015 0.3991 -3.8642 H 1 0.0000 43 H27 0.3923 3.6111 -10.4880 H 1 0.0000 44 H28 0.3199 3.0509 -12.1760 H 1 0.0000 45 H29 0.7327 1.9075 -10.8757 H 1 0.0000 46 H30 -1.9366 4.4949 -10.6813 H 1 0.0000 47 H31 -3.2553 3.4211 -11.2068 H 1 0.0000 48 H32 -2.0091 3.9348 -12.3693 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 1 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 8 13 1 14 12 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 7 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 10 34 1 35 11 35 1 36 11 36 1 37 12 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 14 42 1 43 15 43 1 44 15 44 1 45 15 45 1 46 16 46 1 47 16 47 1 48 16 48 1 @MOLECULE Chembridge-5919909_1_1 44 46 0 0 0 SMALL NO_CHARGES VDW energy = 32.809916 @ATOM 1 C1 0.1739 -2.0062 6.2178 C.2 1 0.0000 2 C2 -0.8311 -1.1049 6.3194 C.2 1 0.0000 3 N1 -0.8045 -0.3906 7.5149 N.am 1 0.0000 4 C3 0.3389 -0.7918 8.3457 C.2 1 0.0000 5 C4 0.9631 -1.8507 7.4662 C.2 1 0.0000 6 C5 2.0780 -2.6217 7.6649 C.2 1 0.0000 7 C6 2.8810 -2.4700 8.9250 C.ar 1 0.0000 8 C7 2.9316 -3.5027 9.9004 C.ar 1 0.0000 9 C8 3.6702 -3.3561 11.0791 C.ar 1 0.0000 10 C9 4.3828 -2.1785 11.3209 C.ar 1 0.0000 11 C10 4.3545 -1.1496 10.3721 C.ar 1 0.0000 12 C11 3.6223 -1.2878 9.1927 C.ar 1 0.0000 13 Cl1 3.5897 -0.0391 8.0254 Cl 1 0.0000 14 O1 0.8209 -0.4998 9.4278 O.2 1 0.0000 15 C12 -1.8290 0.5950 7.7890 C.3 1 0.0000 16 C13 -1.4237 1.9360 7.1726 C.ar 1 0.0000 17 C14 -0.1215 2.1440 6.6429 C.ar 1 0.0000 18 C15 0.2522 3.3750 6.0905 C.ar 1 0.0000 19 C16 -0.6610 4.4301 6.0444 C.ar 1 0.0000 20 C17 -1.9526 4.2486 6.5538 C.ar 1 0.0000 21 C18 -2.3346 3.0248 7.1048 C.ar 1 0.0000 22 C19 -1.8435 -0.9262 5.2381 C.3 1 0.0000 23 C20 0.5880 -2.9420 5.3070 C.2 1 0.0000 24 O2 0.5828 -4.1356 5.6061 O.2 1 0.0000 25 O3 0.9647 -2.5900 4.1908 0.3 1 0.0000 26 C21 0.4315 -3.5603 3.3004 C.3 1 0.0000 27 H1 2.3822 -3.3452 6.9085 H 1 0.0000 28 H2 2.3859 -4.4172 9.7212 H 1 0.0000 29 H3 3.6922 -4.1542 11.8071 H 1 0.0000 30 H4 4.9541 -2.0535 12.2292 H 1 0.0000 31 H5 4.9051 -0.2394 10.5561 H 1 0.0000 32 H6 -1.9437 0.7103 8.8662 H 1 0.0000 33 H7 -2.7739 0.2675 7.3557 H 1 0.0000 34 H8 0.5905 1.3327 6.6714 H 1 0.0000 35 H9 1.2487 3.5114 5.6982 H 1 0.0000 36 H10 -0.3830 5.3840 5.6213 H 1 0.0000 37 H11 -2.6604 5.0640 6.5194 H 1 0.0000 38 H12 -3.3388 2.9070 7.4843 H 1 0.0000 39 H13 -2.5543 -0.1532 5.5300 H 1 0.0000 40 H14 -2.3733 -1.8652 5.0777 H 1 0.0000 41 H15 -1.3423 -0.6298 4.3166 H 1 0.0000 42 H16 0.7245 -3.3154 2.2793 H 1 0.0000 43 H17 -0.6561 -3.5633 3.3764 H 1 0.0000 44 H18 0.8179 -4.5452 3.5638 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 12 13 1 15 4 14 2 16 3 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 2 22 1 25 1 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 6 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE Chembridge-5919909_1_2 44 46 0 0 0 SMALL NO_CHARGES VDW energy = 34.618291 @ATOM 1 C1 0.1739 -2.0062 6.2178 C.2 1 0.0000 2 C2 -0.8311 -1.1049 6.3194 C.2 1 0.0000 3 N1 -0.8045 -0.3906 7.5149 N.am 1 0.0000 4 C3 0.3389 -0.7918 8.3457 C.2 1 0.0000 5 C4 0.9631 -1.8507 7.4662 C.2 1 0.0000 6 C5 2.0780 -2.6217 7.6649 C.2 1 0.0000 7 C6 2.8810 -2.4700 8.9250 C.ar 1 0.0000 8 C7 2.4954 -3.1148 10.1317 C.ar 1 0.0000 9 C8 3.2372 -2.9636 11.3078 C.ar 1 0.0000 10 C9 4.3865 -2.1686 11.3174 C.ar 1 0.0000 11 C10 4.7909 -1.5289 10.1397 C.ar 1 0.0000 12 C11 4.0584 -1.6756 8.9615 C.ar 1 0.0000 13 Cl1 4.5506 -0.9044 7.5172 Cl 1 0.0000 14 O1 0.8209 -0.4998 9.4278 O.2 1 0.0000 15 C12 -1.8290 0.5950 7.7890 C.3 1 0.0000 16 C13 -1.4853 1.9009 7.0685 C.ar 1 0.0000 17 C14 -0.2180 2.5236 7.2289 C.ar 1 0.0000 18 C15 0.0909 3.7247 6.5792 C.ar 1 0.0000 19 C16 -0.8498 4.3353 5.7478 C.ar 1 0.0000 20 C17 -2.1036 3.7385 5.5679 C.ar 1 0.0000 21 C18 -2.4200 2.5406 6.2100 C.ar 1 0.0000 22 C19 -1.8435 -0.9262 5.2381 C.3 1 0.0000 23 C20 0.5880 -2.9420 5.3070 C.2 1 0.0000 24 O2 1.0566 -4.0118 5.6944 O.2 1 0.0000 25 O3 0.4915 -2.7137 4.1028 0.3 1 0.0000 26 C21 1.6139 -3.3574 3.5158 C.3 1 0.0000 27 H1 2.3822 -3.3452 6.9085 H 1 0.0000 28 H2 1.6100 -3.7330 10.1334 H 1 0.0000 29 H3 2.9235 -3.4621 12.2136 H 1 0.0000 30 H4 4.9652 -2.0426 12.2208 H 1 0.0000 31 H5 5.6790 -0.9151 10.1443 H 1 0.0000 32 H6 -1.8822 0.7754 8.8621 H 1 0.0000 33 H7 -2.7916 0.2274 7.4339 H 1 0.0000 34 H8 0.5170 2.0570 7.8677 H 1 0.0000 35 H9 1.0587 4.1820 6.7197 H 1 0.0000 36 H10 -0.6223 5.2622 5.2424 H 1 0.0000 37 H11 -2.8330 4.2097 4.9253 H 1 0.0000 38 H12 -3.3909 2.0958 6.0495 H 1 0.0000 39 H13 -2.5543 -0.1532 5.5300 H 1 0.0000 40 H14 -2.3733 -1.8652 5.0777 H 1 0.0000 41 H15 -1.3423 -0.6298 4.3166 H 1 0.0000 42 H16 1.5996 -3.1995 2.4372 H 1 0.0000 43 H17 1.5711 -4.4259 3.7282 H 1 0.0000 44 H18 2.5305 -2.9394 3.9328 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 12 13 1 15 4 14 2 16 3 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 2 22 1 25 1 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 6 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE Chembridge-5919909_1_3 44 46 0 0 0 SMALL NO_CHARGES VDW energy = 34.918609 @ATOM 1 C1 0.1739 -2.0062 6.2178 C.2 1 0.0000 2 C2 -0.8311 -1.1049 6.3194 C.2 1 0.0000 3 N1 -0.8045 -0.3906 7.5149 N.am 1 0.0000 4 C3 0.3389 -0.7918 8.3457 C.2 1 0.0000 5 C4 0.9631 -1.8507 7.4662 C.2 1 0.0000 6 C5 2.0780 -2.6217 7.6649 C.2 1 0.0000 7 C6 2.8810 -2.4700 8.9250 C.ar 1 0.0000 8 C7 4.0927 -1.7272 8.9467 C.ar 1 0.0000 9 C8 4.8461 -1.5961 10.1179 C.ar 1 0.0000 10 C9 4.4146 -2.1980 11.3030 C.ar 1 0.0000 11 C10 3.2207 -2.9288 11.3088 C.ar 1 0.0000 12 C11 2.4617 -3.0631 10.1461 C.ar 1 0.0000 13 Cl1 0.9982 -3.9471 10.1474 Cl 1 0.0000 14 O1 0.8209 -0.4998 9.4278 O.2 1 0.0000 15 C12 -1.8290 0.5950 7.7890 C.3 1 0.0000 16 C13 -2.9064 -0.0250 8.6820 C.ar 1 0.0000 17 C14 -3.3077 -1.3794 8.5266 C.ar 1 0.0000 18 C15 -4.3021 -1.9419 9.3358 C.ar 1 0.0000 19 C16 -4.9196 -1.1746 10.3252 C.ar 1 0.0000 20 C17 -4.5376 0.1607 10.5029 C.ar 1 0.0000 21 C18 -3.5462 0.7296 9.7023 C.ar 1 0.0000 22 C19 -1.8435 -0.9262 5.2381 C.3 1 0.0000 23 C20 0.5880 -2.9420 5.3070 C.2 1 0.0000 24 O2 1.7707 -2.9916 4.9708 O.2 1 0.0000 25 O3 -0.2213 -3.7324 4.8254 0.3 1 0.0000 26 C21 0.4422 -4.9888 4.8349 C.3 1 0.0000 27 H1 2.3822 -3.3452 6.9085 H 1 0.0000 28 H2 4.4330 -1.2566 8.0362 H 1 0.0000 29 H3 5.7652 -1.0281 10.1097 H 1 0.0000 30 H4 4.9902 -2.1056 12.2125 H 1 0.0000 31 H5 2.8847 -3.3938 12.2234 H 1 0.0000 32 H6 -2.2782 0.9228 6.8522 H 1 0.0000 33 H7 -1.3842 1.4501 8.2977 H 1 0.0000 34 H8 -2.8334 -1.9814 7.7659 H 1 0.0000 35 H9 -4.5940 -2.9719 9.1964 H 1 0.0000 36 H10 -5.6883 -1.5982 10.9544 H 1 0.0000 37 H11 -5.0146 0.7562 11.2677 H 1 0.0000 38 H12 -3.2636 1.7594 9.8636 H 1 0.0000 39 H13 -2.5543 -0.1532 5.5300 H 1 0.0000 40 H14 -2.3733 -1.8652 5.0777 H 1 0.0000 41 H15 -1.3423 -0.6298 4.3166 H 1 0.0000 42 H16 -0.2174 -5.7505 4.4188 H 1 0.0000 43 H17 0.7029 -5.2533 5.8600 H 1 0.0000 44 H18 1.3492 -4.9243 4.2333 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 12 13 1 15 4 14 2 16 3 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 2 22 1 25 1 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 6 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE Chembridge-5919909_1_4 44 46 0 0 0 SMALL NO_CHARGES VDW energy = 35.726804 @ATOM 1 C1 0.1739 -2.0062 6.2178 C.2 1 0.0000 2 C2 -0.8311 -1.1049 6.3194 C.2 1 0.0000 3 N1 -0.8045 -0.3906 7.5149 N.am 1 0.0000 4 C3 0.3389 -0.7918 8.3457 C.2 1 0.0000 5 C4 0.9631 -1.8507 7.4662 C.2 1 0.0000 6 C5 2.0780 -2.6217 7.6649 C.2 1 0.0000 7 C6 2.8810 -2.4700 8.9250 C.ar 1 0.0000 8 C7 2.3357 -2.8001 10.1955 C.ar 1 0.0000 9 C8 3.0802 -2.6475 11.3698 C.ar 1 0.0000 10 C9 4.3904 -2.1645 11.3144 C.ar 1 0.0000 11 C10 4.9523 -1.8392 10.0742 C.ar 1 0.0000 12 C11 4.2181 -1.9902 8.8976 C.ar 1 0.0000 13 Cl1 4.9002 -1.6030 7.3785 Cl 1 0.0000 14 O1 0.8209 -0.4998 9.4278 O.2 1 0.0000 15 C12 -1.8290 0.5950 7.7890 C.3 1 0.0000 16 C13 -1.5115 1.8848 7.0286 C.ar 1 0.0000 17 C14 -2.5373 2.6565 6.4188 C.ar 1 0.0000 18 C15 -2.2444 3.8295 5.7129 C.ar 1 0.0000 19 C16 -0.9245 4.2699 5.5998 C.ar 1 0.0000 20 C17 0.1040 3.5309 6.1971 C.ar 1 0.0000 21 C18 -0.1784 2.3614 6.9042 C.ar 1 0.0000 22 C19 -1.8435 -0.9262 5.2381 C.3 1 0.0000 23 C20 0.5880 -2.9420 5.3070 C.2 1 0.0000 24 O2 1.0905 -3.9965 5.6940 O.2 1 0.0000 25 O3 0.4577 -2.7290 4.1032 0.3 1 0.0000 26 C21 -0.2973 -3.8293 3.6151 C.3 1 0.0000 27 H1 2.3822 -3.3452 6.9085 H 1 0.0000 28 H2 1.3248 -3.1762 10.2480 H 1 0.0000 29 H3 2.6439 -2.9032 12.3246 H 1 0.0000 30 H4 4.9733 -2.0400 12.2154 H 1 0.0000 31 H5 5.9647 -1.4670 10.0287 H 1 0.0000 32 H6 -1.8581 0.8015 8.8583 H 1 0.0000 33 H7 -2.7972 0.2126 7.4661 H 1 0.0000 34 H8 -3.5615 2.3252 6.5037 H 1 0.0000 35 H9 -3.0398 4.3971 5.2539 H 1 0.0000 36 H10 -0.6873 5.1728 5.0569 H 1 0.0000 37 H11 1.1261 3.8699 6.1103 H 1 0.0000 38 H12 0.6312 1.8129 7.3624 H 1 0.0000 39 H13 -2.5543 -0.1532 5.5300 H 1 0.0000 40 H14 -2.3733 -1.8652 5.0777 H 1 0.0000 41 H15 -1.3423 -0.6298 4.3166 H 1 0.0000 42 H16 -0.4568 -3.7127 2.5430 H 1 0.0000 43 H17 -1.2604 -3.8627 4.1251 H 1 0.0000 44 H18 0.2473 -4.7548 3.8038 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 12 13 1 15 4 14 2 16 3 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 2 22 1 25 1 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 6 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE Chembridge-5919909_1_5 44 46 0 0 0 SMALL NO_CHARGES VDW energy = 36.473892 @ATOM 1 C1 0.1739 -2.0062 6.2178 C.2 1 0.0000 2 C2 -0.8311 -1.1049 6.3194 C.2 1 0.0000 3 N1 -0.8045 -0.3906 7.5149 N.am 1 0.0000 4 C3 0.3389 -0.7918 8.3457 C.2 1 0.0000 5 C4 0.9631 -1.8507 7.4662 C.2 1 0.0000 6 C5 2.0780 -2.6217 7.6649 C.2 1 0.0000 7 C6 2.8810 -2.4700 8.9250 C.ar 1 0.0000 8 C7 2.4107 -2.9730 10.1685 C.ar 1 0.0000 9 C8 3.1538 -2.8210 11.3438 C.ar 1 0.0000 10 C9 4.3882 -2.1665 11.3161 C.ar 1 0.0000 11 C10 4.8762 -1.6686 10.1021 C.ar 1 0.0000 12 C11 4.1431 -1.8174 8.9246 C.ar 1 0.0000 13 Cl1 4.7363 -1.2194 7.4368 Cl 1 0.0000 14 O1 0.8209 -0.4998 9.4278 O.2 1 0.0000 15 C12 -1.8290 0.5950 7.7890 C.3 1 0.0000 16 C13 -1.6744 1.1049 9.2238 C.ar 1 0.0000 17 C14 -2.2879 0.4361 10.3174 C.ar 1 0.0000 18 C15 -2.1562 0.9106 11.6280 C.ar 1 0.0000 19 C16 -1.4058 2.0590 11.8870 C.ar 1 0.0000 20 C17 -0.7858 2.7326 10.8275 C.ar 1 0.0000 21 C18 -0.9100 2.2664 9.5181 C.ar 1 0.0000 22 C19 -1.8435 -0.9262 5.2381 C.3 1 0.0000 23 C20 0.5880 -2.9420 5.3070 C.2 1 0.0000 24 O2 1.7894 -3.1551 5.1473 O.2 1 0.0000 25 O3 -0.2400 -3.5692 4.6492 0.3 1 0.0000 26 C21 -0.1803 -4.8963 5.1529 C.3 1 0.0000 27 H1 2.3822 -3.3452 6.9085 H 1 0.0000 28 H2 1.4589 -3.4822 10.1994 H 1 0.0000 29 H3 2.7750 -3.2100 12.2779 H 1 0.0000 30 H4 4.9689 -2.0410 12.2183 H 1 0.0000 31 H5 5.8301 -1.1636 10.0779 H 1 0.0000 32 H6 -2.8119 0.1408 7.6689 H 1 0.0000 33 H7 -1.7265 1.4289 7.0947 H 1 0.0000 34 H8 -2.8678 -0.4546 10.1271 H 1 0.0000 35 H9 -2.6352 0.3885 12.4426 H 1 0.0000 36 H10 -1.2983 2.4340 12.8939 H 1 0.0000 37 H11 -0.2050 3.6217 11.0258 H 1 0.0000 38 H12 -0.4162 2.7989 8.7189 H 1 0.0000 39 H13 -2.5543 -0.1532 5.5300 H 1 0.0000 40 H14 -2.3733 -1.8652 5.0777 H 1 0.0000 41 H15 -1.3423 -0.6298 4.3166 H 1 0.0000 42 H16 -0.8934 -5.5211 4.6147 H 1 0.0000 43 H17 -0.4282 -4.8926 6.2147 H 1 0.0000 44 H18 0.8265 -5.2914 5.0151 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 12 13 1 15 4 14 2 16 3 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 2 22 1 25 1 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 6 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE Chembridge-5919909_1_6 44 46 0 0 0 SMALL NO_CHARGES VDW energy = 37.005109 @ATOM 1 C1 0.1739 -2.0062 6.2178 C.2 1 0.0000 2 C2 -0.8311 -1.1049 6.3194 C.2 1 0.0000 3 N1 -0.8045 -0.3906 7.5149 N.am 1 0.0000 4 C3 0.3389 -0.7918 8.3457 C.2 1 0.0000 5 C4 0.9631 -1.8507 7.4662 C.2 1 0.0000 6 C5 2.0780 -2.6217 7.6649 C.2 1 0.0000 7 C6 2.8810 -2.4700 8.9250 C.ar 1 0.0000 8 C7 3.4147 -1.2121 9.3167 C.ar 1 0.0000 9 C8 4.1724 -1.0739 10.4843 C.ar 1 0.0000 10 C9 4.4191 -2.1827 11.2984 C.ar 1 0.0000 11 C10 3.8981 -3.4310 10.9376 C.ar 1 0.0000 12 C11 3.1396 -3.5779 9.7761 C.ar 1 0.0000 13 Cl1 2.4929 -5.0974 9.3333 Cl 1 0.0000 14 O1 0.8209 -0.4998 9.4278 O.2 1 0.0000 15 C12 -1.8290 0.5950 7.7890 C.3 1 0.0000 16 C13 -3.1258 -0.1149 8.1849 C.ar 1 0.0000 17 C14 -4.3923 0.3578 7.7464 C.ar 1 0.0000 18 C15 -5.5788 -0.2850 8.1195 C.ar 1 0.0000 19 C16 -5.5373 -1.4186 8.9332 C.ar 1 0.0000 20 C17 -4.3016 -1.9083 9.3733 C.ar 1 0.0000 21 C18 -3.1136 -1.2753 9.0053 C.ar 1 0.0000 22 C19 -1.8435 -0.9262 5.2381 C.3 1 0.0000 23 C20 0.5880 -2.9420 5.3070 C.2 1 0.0000 24 O2 1.7671 -2.9797 4.9570 O.2 1 0.0000 25 O3 -0.2177 -3.7443 4.8392 0.3 1 0.0000 26 C21 0.3867 -4.2169 3.6434 C.3 1 0.0000 27 H1 2.3822 -3.3452 6.9085 H 1 0.0000 28 H2 3.2274 -0.3492 8.6952 H 1 0.0000 29 H3 4.5695 -0.1079 10.7608 H 1 0.0000 30 H4 5.0054 -2.0879 12.2007 H 1 0.0000 31 H5 4.0863 -4.2889 11.5654 H 1 0.0000 32 H6 -2.0020 1.1971 6.8977 H 1 0.0000 33 H7 -1.5044 1.2395 8.6058 H 1 0.0000 34 H8 -4.4340 1.2322 7.1143 H 1 0.0000 35 H9 -6.5299 0.0949 7.7780 H 1 0.0000 36 H10 -6.4464 -1.9218 9.2275 H 1 0.0000 37 H11 -4.2674 -2.7852 10.0034 H 1 0.0000 38 H12 -2.1724 -1.6764 9.3512 H 1 0.0000 39 H13 -2.5543 -0.1532 5.5300 H 1 0.0000 40 H14 -2.3733 -1.8652 5.0777 H 1 0.0000 41 H15 -1.3423 -0.6298 4.3166 H 1 0.0000 42 H16 -0.2733 -4.9406 3.1648 H 1 0.0000 43 H17 1.3380 -4.6934 3.8817 H 1 0.0000 44 H18 0.5583 -3.3783 2.9680 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 12 13 1 15 4 14 2 16 3 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 2 22 1 25 1 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 6 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE Chembridge-5919909_1_7 44 46 0 0 0 SMALL NO_CHARGES VDW energy = 41.522952 @ATOM 1 C1 0.1739 -2.0062 6.2178 C.2 1 0.0000 2 C2 -0.8311 -1.1049 6.3194 C.2 1 0.0000 3 N1 -0.8045 -0.3906 7.5149 N.am 1 0.0000 4 C3 0.3389 -0.7918 8.3457 C.2 1 0.0000 5 C4 0.9631 -1.8507 7.4662 C.2 1 0.0000 6 C5 2.0780 -2.6217 7.6649 C.2 1 0.0000 7 C6 2.8810 -2.4700 8.9250 C.ar 1 0.0000 8 C7 2.5689 -3.2121 10.0965 C.ar 1 0.0000 9 C8 3.3100 -3.0616 11.2732 C.ar 1 0.0000 10 C9 4.3854 -2.1703 11.3183 C.ar 1 0.0000 11 C10 4.7169 -1.4333 10.1753 C.ar 1 0.0000 12 C11 3.9849 -1.5783 8.9967 C.ar 1 0.0000 13 Cl1 4.3889 -0.6879 7.5942 Cl 1 0.0000 14 O1 0.8209 -0.4998 9.4278 O.2 1 0.0000 15 C12 -1.8290 0.5950 7.7890 C.3 1 0.0000 16 C13 -2.9552 -0.0525 8.5983 C.ar 1 0.0000 17 C14 -3.3790 -1.3847 8.3430 C.ar 1 0.0000 18 C15 -4.4178 -1.9717 9.0755 C.ar 1 0.0000 19 C16 -5.0585 -1.2519 10.0857 C.ar 1 0.0000 20 C17 -4.6552 0.0603 10.3613 C.ar 1 0.0000 21 C18 -3.6198 0.6533 9.6376 C.ar 1 0.0000 22 C19 -1.8435 -0.9262 5.2381 C.3 1 0.0000 23 C20 0.5880 -2.9420 5.3070 C.2 1 0.0000 24 O2 1.0224 -4.0264 5.6938 O.2 1 0.0000 25 O3 0.5257 -2.6991 4.1034 0.3 1 0.0000 26 C21 0.6085 -3.9673 3.4680 C.3 1 0.0000 27 H1 2.3822 -3.3452 6.9085 H 1 0.0000 28 H2 1.7411 -3.9050 10.0705 H 1 0.0000 29 H3 3.0529 -3.6352 12.1520 H 1 0.0000 30 H4 4.9626 -2.0442 12.2227 H 1 0.0000 31 H5 5.5480 -0.7449 10.2072 H 1 0.0000 32 H6 -2.2289 0.9747 6.8495 H 1 0.0000 33 H7 -1.3988 1.4177 8.3600 H 1 0.0000 34 H8 -2.8872 -1.9501 7.5656 H 1 0.0000 35 H9 -4.7259 -2.9838 8.8608 H 1 0.0000 36 H10 -5.8614 -1.6947 10.6563 H 1 0.0000 37 H11 -5.1501 0.6191 11.1423 H 1 0.0000 38 H12 -3.3218 1.6640 9.8738 H 1 0.0000 39 H13 -2.5543 -0.1532 5.5300 H 1 0.0000 40 H14 -2.3733 -1.8652 5.0777 H 1 0.0000 41 H15 -1.3423 -0.6298 4.3166 H 1 0.0000 42 H16 0.5595 -3.8353 2.3870 H 1 0.0000 43 H17 -0.2222 -4.5923 3.7966 H 1 0.0000 44 H18 1.5516 -4.4452 3.7342 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 12 13 1 15 4 14 2 16 3 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 2 22 1 25 1 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 6 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE Chembridge-5919909_1_8 44 46 0 0 0 SMALL NO_CHARGES VDW energy = 42.418592 @ATOM 1 C1 0.1739 -2.0062 6.2178 C.2 1 0.0000 2 C2 -0.8311 -1.1049 6.3194 C.2 1 0.0000 3 N1 -0.8045 -0.3906 7.5149 N.am 1 0.0000 4 C3 0.3389 -0.7918 8.3457 C.2 1 0.0000 5 C4 0.9631 -1.8507 7.4662 C.2 1 0.0000 6 C5 2.0780 -2.6217 7.6649 C.2 1 0.0000 7 C6 2.8810 -2.4700 8.9250 C.ar 1 0.0000 8 C7 2.2629 -2.4921 10.2049 C.ar 1 0.0000 9 C8 3.0100 -2.3390 11.3774 C.ar 1 0.0000 10 C9 4.3946 -2.1623 11.3115 C.ar 1 0.0000 11 C10 5.0275 -2.1441 10.0629 C.ar 1 0.0000 12 C11 4.2909 -2.2981 8.8883 C.ar 1 0.0000 13 Cl1 5.0578 -2.2855 7.3603 Cl 1 0.0000 14 O1 0.8209 -0.4998 9.4278 O.2 1 0.0000 15 C12 -1.8290 0.5950 7.7890 C.3 1 0.0000 16 C13 -3.1258 -0.1149 8.1849 C.ar 1 0.0000 17 C14 -4.3967 0.4668 7.9276 C.ar 1 0.0000 18 C15 -5.5820 -0.1777 8.3014 C.ar 1 0.0000 19 C16 -5.5356 -1.4206 8.9354 C.ar 1 0.0000 20 C17 -4.2960 -2.0182 9.1944 C.ar 1 0.0000 21 C18 -3.1093 -1.3842 8.8240 C.ar 1 0.0000 22 C19 -1.8435 -0.9262 5.2381 C.3 1 0.0000 23 C20 0.5880 -2.9420 5.3070 C.2 1 0.0000 24 O2 0.7533 -2.6234 4.1300 O.2 1 0.0000 25 O3 0.7948 -4.0999 5.6649 0.3 1 0.0000 26 C21 1.9347 -4.5149 4.9253 C.3 1 0.0000 27 H1 2.3822 -3.3452 6.9085 H 1 0.0000 28 H2 1.1937 -2.6304 10.2659 H 1 0.0000 29 H3 2.5178 -2.3573 12.3391 H 1 0.0000 30 H4 4.9808 -2.0401 12.2106 H 1 0.0000 31 H5 6.0973 -2.0088 10.0094 H 1 0.0000 32 H6 -2.0020 1.1971 6.8977 H 1 0.0000 33 H7 -1.5044 1.2395 8.6058 H 1 0.0000 34 H8 -4.4425 1.4266 7.4349 H 1 0.0000 35 H9 -6.5360 0.2856 8.0998 H 1 0.0000 36 H10 -6.4437 -1.9262 9.2287 H 1 0.0000 37 H11 -4.2580 -2.9798 9.6853 H 1 0.0000 38 H12 -2.1659 -1.8686 9.0278 H 1 0.0000 39 H13 -2.5543 -0.1532 5.5300 H 1 0.0000 40 H14 -2.3733 -1.8652 5.0777 H 1 0.0000 41 H15 -1.3423 -0.6298 4.3166 H 1 0.0000 42 H16 2.1841 -5.5428 5.1896 H 1 0.0000 43 H17 2.7767 -3.8637 5.1612 H 1 0.0000 44 H18 1.7160 -4.4560 3.8588 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 12 13 1 15 4 14 2 16 3 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 2 22 1 25 1 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 6 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE Chembridge-5919909_1_9 44 46 0 0 0 SMALL NO_CHARGES VDW energy = 44.008212 @ATOM 1 C1 0.1739 -2.0062 6.2178 C.2 1 0.0000 2 C2 -0.8311 -1.1049 6.3194 C.2 1 0.0000 3 N1 -0.8045 -0.3906 7.5149 N.am 1 0.0000 4 C3 0.3389 -0.7918 8.3457 C.2 1 0.0000 5 C4 0.9631 -1.8507 7.4662 C.2 1 0.0000 6 C5 2.0780 -2.6217 7.6649 C.2 1 0.0000 7 C6 2.8810 -2.4700 8.9250 C.ar 1 0.0000 8 C7 3.6229 -1.2875 9.1931 C.ar 1 0.0000 9 C8 4.3800 -1.1517 10.3614 C.ar 1 0.0000 10 C9 4.4189 -2.1872 11.2990 C.ar 1 0.0000 11 C10 3.6909 -3.3590 11.0610 C.ar 1 0.0000 12 C11 2.9314 -3.5026 9.8997 C.ar 1 0.0000 13 Cl1 2.0330 -4.9272 9.6060 Cl 1 0.0000 14 O1 0.8209 -0.4998 9.4278 O.2 1 0.0000 15 C12 -1.8290 0.5950 7.7890 C.3 1 0.0000 16 C13 -1.4853 1.9009 7.0685 C.ar 1 0.0000 17 C14 -0.2337 2.5457 7.2615 C.ar 1 0.0000 18 C15 0.0748 3.7468 6.6115 C.ar 1 0.0000 19 C16 -0.8505 4.3354 5.7476 C.ar 1 0.0000 20 C17 -2.0884 3.7166 5.5354 C.ar 1 0.0000 21 C18 -2.4042 2.5185 6.1774 C.ar 1 0.0000 22 C19 -1.8435 -0.9262 5.2381 C.3 1 0.0000 23 C20 0.5880 -2.9420 5.3070 C.2 1 0.0000 24 O2 0.3743 -2.7693 4.1075 O.2 1 0.0000 25 O3 1.1732 -3.9542 5.6873 0.3 1 0.0000 26 C21 2.1052 -4.2488 4.6561 C.3 1 0.0000 27 H1 2.3822 -3.3452 6.9085 H 1 0.0000 28 H2 3.5971 -0.4810 8.4755 H 1 0.0000 29 H3 4.9375 -0.2441 10.5428 H 1 0.0000 30 H4 5.0027 -2.0940 12.2032 H 1 0.0000 31 H5 3.7185 -4.1600 11.7843 H 1 0.0000 32 H6 -1.8822 0.7754 8.8621 H 1 0.0000 33 H7 -2.7916 0.2274 7.4339 H 1 0.0000 34 H8 0.4894 2.0962 7.9255 H 1 0.0000 35 H9 1.0304 4.2211 6.7770 H 1 0.0000 36 H10 -0.6232 5.2621 5.2418 H 1 0.0000 37 H11 -2.8060 4.1708 4.8676 H 1 0.0000 38 H12 -3.3625 2.0565 5.9918 H 1 0.0000 39 H13 -2.5543 -0.1532 5.5300 H 1 0.0000 40 H14 -2.3733 -1.8652 5.0777 H 1 0.0000 41 H15 -1.3423 -0.6298 4.3166 H 1 0.0000 42 H16 2.6694 -5.1431 4.9217 H 1 0.0000 43 H17 2.7897 -3.4089 4.5352 H 1 0.0000 44 H18 1.5699 -4.4201 3.7218 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 12 13 1 15 4 14 2 16 3 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 2 22 1 25 1 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 6 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE Chembridge-5919909_1_10 44 46 0 0 0 SMALL NO_CHARGES VDW energy = 44.780922 @ATOM 1 C1 0.1739 -2.0062 6.2178 C.2 1 0.0000 2 C2 -0.8311 -1.1049 6.3194 C.2 1 0.0000 3 N1 -0.8045 -0.3906 7.5149 N.am 1 0.0000 4 C3 0.3389 -0.7918 8.3457 C.2 1 0.0000 5 C4 0.9631 -1.8507 7.4662 C.2 1 0.0000 6 C5 2.0780 -2.6217 7.6649 C.2 1 0.0000 7 C6 2.8810 -2.4700 8.9250 C.ar 1 0.0000 8 C7 3.1397 -3.5782 9.7768 C.ar 1 0.0000 9 C8 3.8778 -3.4338 10.9562 C.ar 1 0.0000 10 C9 4.3827 -2.1830 11.3216 C.ar 1 0.0000 11 C10 4.1473 -1.0776 10.4954 C.ar 1 0.0000 12 C11 3.4142 -1.2125 9.3163 C.ar 1 0.0000 13 Cl1 3.1298 0.1311 8.2980 Cl 1 0.0000 14 O1 0.8209 -0.4998 9.4278 O.2 1 0.0000 15 C12 -1.8290 0.5950 7.7890 C.3 1 0.0000 16 C13 -1.5115 1.8848 7.0286 C.ar 1 0.0000 17 C14 -2.5156 2.8555 6.7656 C.ar 1 0.0000 18 C15 -2.2267 4.0292 6.0591 C.ar 1 0.0000 19 C16 -0.9306 4.2720 5.6007 C.ar 1 0.0000 20 C17 0.0782 3.3341 5.8526 C.ar 1 0.0000 21 C18 -0.1997 2.1622 6.5574 C.ar 1 0.0000 22 C19 -1.8435 -0.9262 5.2381 C.3 1 0.0000 23 C20 0.5880 -2.9420 5.3070 C.2 1 0.0000 24 O2 0.9005 -4.0709 5.6841 O.2 1 0.0000 25 O3 0.6474 -2.6547 4.1130 0.3 1 0.0000 26 C21 -0.1650 -3.6214 3.4618 C.3 1 0.0000 27 H1 2.3822 -3.3452 6.9085 H 1 0.0000 28 H2 2.7555 -4.5491 9.5016 H 1 0.0000 29 H3 4.0601 -4.2903 11.5890 H 1 0.0000 30 H4 4.9514 -2.0597 12.2317 H 1 0.0000 31 H5 4.5373 -0.1105 10.7750 H 1 0.0000 32 H6 -1.8581 0.8015 8.8583 H 1 0.0000 33 H7 -2.7972 0.2126 7.4661 H 1 0.0000 34 H8 -3.5203 2.6778 7.1189 H 1 0.0000 35 H9 -3.0068 4.7504 5.8670 H 1 0.0000 36 H10 -0.6970 5.1735 5.0541 H 1 0.0000 37 H11 1.0818 3.5200 5.4984 H 1 0.0000 38 H12 0.5969 1.4577 6.7456 H 1 0.0000 39 H13 -2.5543 -0.1532 5.5300 H 1 0.0000 40 H14 -2.3733 -1.8652 5.0777 H 1 0.0000 41 H15 -1.3423 -0.6298 4.3166 H 1 0.0000 42 H16 -0.1638 -3.4323 2.3881 H 1 0.0000 43 H17 -1.1845 -3.5539 3.8424 H 1 0.0000 44 H18 0.2314 -4.6183 3.6563 H 1 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 12 13 1 15 4 14 2 16 3 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 2 22 1 25 1 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 6 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE Chembridge-6304902_1_1 33 34 0 0 0 SMALL NO_CHARGES VDW energy = 38.327365 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.9658 1.0967 -2.1608 C.3 1 0.0000 8 C4 4.8497 1.0226 -1.1588 C.2 1 0.0000 9 N4 4.2043 -0.0981 -0.9823 N.am 1 0.0000 10 C5 2.7640 -0.1527 -1.2009 C.ar 1 0.0000 11 C6 1.8989 -0.8059 -0.2809 C.ar 1 0.0000 12 C7 0.5190 -0.8690 -0.4994 C.ar 1 0.0000 13 C8 -0.0419 -0.2790 -1.6357 C.ar 1 0.0000 14 C9 0.7869 0.3775 -2.5517 C.ar 1 0.0000 15 C10 2.1651 0.4459 -2.3428 C.ar 1 0.0000 16 O1 -1.2446 -0.3296 -1.8361 0.3 1 0.0000 17 C11 -1.7698 -1.0526 -0.7319 C.3 1 0.0000 18 O2 4.5427 2.0180 -0.5051 O.2 1 0.0000 19 C12 9.0900 2.3039 -0.8905 C.3 1 0.0000 20 H1 10.6945 1.7062 -3.3041 H 1 0.0000 21 H2 6.7452 0.3835 -1.8891 H 1 0.0000 22 H3 5.5822 0.8545 -3.1517 H 1 0.0000 23 H4 4.7075 -0.9365 -0.6909 H 1 0.0000 24 H5 2.3222 -1.2627 0.6016 H 1 0.0000 25 H6 -0.1184 -1.3745 0.2113 H 1 0.0000 26 H7 0.3558 0.8355 -3.4285 H 1 0.0000 27 H8 2.7834 0.9642 -3.0615 H 1 0.0000 28 H9 -2.8510 -1.1408 -0.8380 H 1 0.0000 29 H10 -1.5371 -0.5252 0.1920 H 1 0.0000 30 H11 -1.3236 -2.0478 -0.7047 H 1 0.0000 31 H12 8.1694 2.5678 -0.3698 H 1 0.0000 32 H13 9.8487 3.0614 -0.6936 H 1 0.0000 33 H14 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 13 16 1 18 16 17 1 19 8 18 2 20 1 19 1 21 2 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 14 26 1 28 15 27 1 29 17 28 1 30 17 29 1 31 17 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE Chembridge-6304902_1_2 33 34 0 0 0 SMALL NO_CHARGES VDW energy = 39.087960 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.8332 3.7022 -3.4689 C.3 1 0.0000 8 C4 5.1669 2.7592 -4.4291 C.2 1 0.0000 9 N4 5.2459 1.4702 -4.2390 N.am 1 0.0000 10 C5 5.0113 0.9128 -2.9125 C.ar 1 0.0000 11 C6 3.9163 1.3398 -2.1122 C.ar 1 0.0000 12 C7 3.7008 0.8139 -0.8344 C.ar 1 0.0000 13 C8 4.5638 -0.1567 -0.3175 C.ar 1 0.0000 14 C9 5.6434 -0.6000 -1.0888 C.ar 1 0.0000 15 C10 5.8672 -0.0813 -2.3649 C.ar 1 0.0000 16 O1 4.3851 -0.6210 0.7968 0.3 1 0.0000 17 C11 3.1744 -1.3571 0.6970 C.3 1 0.0000 18 O2 4.5479 3.2010 -5.3955 O.2 1 0.0000 19 C12 9.0900 2.3039 -0.8905 C.3 1 0.0000 20 H1 10.6945 1.7062 -3.3041 H 1 0.0000 21 H2 6.5704 4.3030 -4.0031 H 1 0.0000 22 H3 5.0848 4.3578 -3.0240 H 1 0.0000 23 H4 5.4722 0.8522 -5.0186 H 1 0.0000 24 H5 3.2423 2.0875 -2.5037 H 1 0.0000 25 H6 2.8647 1.1566 -0.2426 H 1 0.0000 26 H7 6.3096 -1.3508 -0.6925 H 1 0.0000 27 H8 6.7041 -0.4447 -2.9437 H 1 0.0000 28 H9 2.9442 -1.8081 1.6623 H 1 0.0000 29 H10 3.2851 -2.1393 -0.0525 H 1 0.0000 30 H11 2.3650 -0.6863 0.4055 H 1 0.0000 31 H12 8.1694 2.5678 -0.3698 H 1 0.0000 32 H13 9.8487 3.0614 -0.6936 H 1 0.0000 33 H14 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 13 16 1 18 16 17 1 19 8 18 2 20 1 19 1 21 2 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 14 26 1 28 15 27 1 29 17 28 1 30 17 29 1 31 17 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE Chembridge-6304902_1_3 33 34 0 0 0 SMALL NO_CHARGES VDW energy = 39.594134 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.6065 1.4506 -2.8286 C.3 1 0.0000 8 C4 5.3571 0.4260 -1.7595 C.2 1 0.0000 9 N4 5.8794 0.5800 -0.5732 N.am 1 0.0000 10 C5 6.6150 -0.5148 0.0478 C.ar 1 0.0000 11 C6 7.8219 -1.0110 -0.5168 C.ar 1 0.0000 12 C7 8.5188 -2.0705 0.0728 C.ar 1 0.0000 13 C8 8.0397 -2.6633 1.2445 C.ar 1 0.0000 14 C9 6.8591 -2.1873 1.8246 C.ar 1 0.0000 15 C10 6.1562 -1.1308 1.2440 C.ar 1 0.0000 16 O1 8.6398 -3.5890 1.7661 0.3 1 0.0000 17 C11 9.7692 -3.8090 0.9331 C.3 1 0.0000 18 O2 4.6619 -0.5591 -2.0016 O.2 1 0.0000 19 C12 9.0900 2.3039 -0.8905 C.3 1 0.0000 20 H1 10.6945 1.7062 -3.3041 H 1 0.0000 21 H2 6.1046 0.9770 -3.6758 H 1 0.0000 22 H3 4.6570 1.8734 -3.1564 H 1 0.0000 23 H4 5.7727 1.4666 -0.0798 H 1 0.0000 24 H5 8.2018 -0.5580 -1.4207 H 1 0.0000 25 H6 9.4315 -2.4338 -0.3764 H 1 0.0000 26 H7 6.4886 -2.6421 2.7304 H 1 0.0000 27 H8 5.2503 -0.7767 1.7147 H 1 0.0000 28 H9 10.3626 -4.6293 1.3369 H 1 0.0000 29 H10 10.3757 -2.9054 0.8965 H 1 0.0000 30 H11 9.4336 -4.0626 -0.0734 H 1 0.0000 31 H12 8.1694 2.5678 -0.3698 H 1 0.0000 32 H13 9.8487 3.0614 -0.6936 H 1 0.0000 33 H14 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 13 16 1 18 16 17 1 19 8 18 2 20 1 19 1 21 2 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 14 26 1 28 15 27 1 29 17 28 1 30 17 29 1 31 17 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE Chembridge-6304902_1_4 33 34 0 0 0 SMALL NO_CHARGES VDW energy = 40.008338 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.5286 1.6397 -3.0217 C.3 1 0.0000 8 C4 4.6381 2.4247 -3.9414 C.2 1 0.0000 9 N4 4.7622 3.7217 -4.0203 N.am 1 0.0000 10 C5 4.9415 4.5124 -2.8087 C.ar 1 0.0000 11 C6 6.0091 5.4429 -2.6821 C.ar 1 0.0000 12 C7 6.1875 6.1905 -1.5137 C.ar 1 0.0000 13 C8 5.3059 6.0395 -0.4395 C.ar 1 0.0000 14 C9 4.2422 5.1369 -0.5426 C.ar 1 0.0000 15 C10 4.0556 4.3861 -1.7041 C.ar 1 0.0000 16 O1 5.4537 6.6862 0.5847 0.3 1 0.0000 17 C11 4.2661 7.4560 0.7063 C.3 1 0.0000 18 O2 3.7909 1.8461 -4.6195 O.2 1 0.0000 19 C12 9.0900 2.3039 -0.8905 C.3 1 0.0000 20 H1 10.6945 1.7062 -3.3041 H 1 0.0000 21 H2 4.9175 1.1122 -2.2880 H 1 0.0000 22 H3 6.1040 0.9175 -3.6006 H 1 0.0000 23 H4 4.7334 4.1828 -4.9300 H 1 0.0000 24 H5 6.6942 5.5687 -3.5076 H 1 0.0000 25 H6 7.0085 6.8884 -1.4385 H 1 0.0000 26 H7 3.5591 5.0204 0.2847 H 1 0.0000 27 H8 3.2226 3.7004 -1.7620 H 1 0.0000 28 H9 4.3212 8.0669 1.6074 H 1 0.0000 29 H10 3.4064 6.7908 0.7703 H 1 0.0000 30 H11 4.1617 8.1021 -0.1665 H 1 0.0000 31 H12 8.1694 2.5678 -0.3698 H 1 0.0000 32 H13 9.8487 3.0614 -0.6936 H 1 0.0000 33 H14 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 13 16 1 18 16 17 1 19 8 18 2 20 1 19 1 21 2 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 14 26 1 28 15 27 1 29 17 28 1 30 17 29 1 31 17 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE Chembridge-6304902_1_5 33 34 0 0 0 SMALL NO_CHARGES VDW energy = 42.546658 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.5438 1.5950 -2.9806 C.3 1 0.0000 8 C4 4.3196 1.3985 -2.1334 C.2 1 0.0000 9 N4 3.3749 0.5894 -2.5292 N.am 1 0.0000 10 C5 2.6603 -0.2287 -1.5569 C.ar 1 0.0000 11 C6 3.3069 -1.2863 -0.8604 C.ar 1 0.0000 12 C7 2.6162 -2.0789 0.0618 C.ar 1 0.0000 13 C8 1.2642 -1.8391 0.3234 C.ar 1 0.0000 14 C9 0.6075 -0.7986 -0.3423 C.ar 1 0.0000 15 C10 1.2878 -0.0022 -1.2645 C.ar 1 0.0000 16 O1 0.6522 -2.5257 1.1254 0.3 1 0.0000 17 C11 1.6038 -3.4653 1.6043 C.3 1 0.0000 18 O2 4.2062 2.0007 -1.0672 O.2 1 0.0000 19 C12 9.0900 2.3039 -0.8905 C.3 1 0.0000 20 H1 10.6945 1.7062 -3.3041 H 1 0.0000 21 H2 6.0526 0.6388 -3.1102 H 1 0.0000 22 H3 5.2531 1.9860 -3.9555 H 1 0.0000 23 H4 3.1362 0.5290 -3.5193 H 1 0.0000 24 H5 4.3521 -1.4780 -1.0536 H 1 0.0000 25 H6 3.1270 -2.8798 0.5760 H 1 0.0000 26 H7 -0.4357 -0.6103 -0.1403 H 1 0.0000 27 H8 0.7602 0.7996 -1.7609 H 1 0.0000 28 H9 1.1293 -4.1216 2.3338 H 1 0.0000 29 H10 2.4315 -2.9369 2.0751 H 1 0.0000 30 H11 1.9793 -4.0589 0.7696 H 1 0.0000 31 H12 8.1694 2.5678 -0.3698 H 1 0.0000 32 H13 9.8487 3.0614 -0.6936 H 1 0.0000 33 H14 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 13 16 1 18 16 17 1 19 8 18 2 20 1 19 1 21 2 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 14 26 1 28 15 27 1 29 17 28 1 30 17 29 1 31 17 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE Chembridge-6304902_1_6 33 34 0 0 0 SMALL NO_CHARGES VDW energy = 43.497257 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.4902 1.7819 -3.1378 C.3 1 0.0000 8 C4 4.1892 1.6736 -2.3957 C.2 1 0.0000 9 N4 4.0515 2.2491 -1.2322 N.am 1 0.0000 10 C5 3.3311 1.5690 -0.1627 C.ar 1 0.0000 11 C6 3.2591 0.1502 -0.1031 C.ar 1 0.0000 12 C7 2.5560 -0.5001 0.9160 C.ar 1 0.0000 13 C8 1.9093 0.2410 1.9092 C.ar 1 0.0000 14 C9 1.9727 1.6381 1.8779 C.ar 1 0.0000 15 C10 2.6716 2.2965 0.8652 C.ar 1 0.0000 16 O1 1.2922 -0.3169 2.8020 0.3 1 0.0000 17 C11 1.4330 -1.7045 2.5329 C.3 1 0.0000 18 O2 3.2536 1.0416 -2.8832 O.2 1 0.0000 19 C12 9.0900 2.3039 -0.8905 C.3 1 0.0000 20 H1 10.6945 1.7062 -3.3041 H 1 0.0000 21 H2 5.9003 0.7839 -3.2986 H 1 0.0000 22 H3 5.3212 2.2638 -4.1006 H 1 0.0000 23 H4 4.4477 3.1753 -1.0709 H 1 0.0000 24 H5 3.7577 -0.4315 -0.8645 H 1 0.0000 25 H6 2.5112 -1.5791 0.9386 H 1 0.0000 26 H7 1.4760 2.2121 2.6449 H 1 0.0000 27 H8 2.7115 3.3763 0.8665 H 1 0.0000 28 H9 0.9042 -2.2767 3.2952 H 1 0.0000 29 H10 2.4885 -1.9720 2.5446 H 1 0.0000 30 H11 1.0121 -1.9281 1.5515 H 1 0.0000 31 H12 8.1694 2.5678 -0.3698 H 1 0.0000 32 H13 9.8487 3.0614 -0.6936 H 1 0.0000 33 H14 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 13 16 1 18 16 17 1 19 8 18 2 20 1 19 1 21 2 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 14 26 1 28 15 27 1 29 17 28 1 30 17 29 1 31 17 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE Chembridge-6304902_1_7 33 34 0 0 0 SMALL NO_CHARGES VDW energy = 43.792137 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.6949 1.3102 -2.6415 C.3 1 0.0000 8 C4 4.5130 1.1726 -1.7253 C.2 1 0.0000 9 N4 3.6760 0.1836 -1.8836 N.am 1 0.0000 10 C5 3.4654 -0.7736 -0.8043 C.ar 1 0.0000 11 C6 2.1656 -1.0410 -0.2940 C.ar 1 0.0000 12 C7 1.9671 -1.9493 0.7507 C.ar 1 0.0000 13 C8 3.0545 -2.6233 1.3141 C.ar 1 0.0000 14 C9 4.3426 -2.3844 0.8236 C.ar 1 0.0000 15 C10 4.5512 -1.4797 -0.2184 C.ar 1 0.0000 16 O1 2.8920 -3.4169 2.2267 0.3 1 0.0000 17 C11 4.1944 -3.8936 2.5337 C.3 1 0.0000 18 O2 4.3327 1.9924 -0.8265 O.2 1 0.0000 19 C12 9.0900 2.3039 -0.8905 C.3 1 0.0000 20 H1 10.6945 1.7062 -3.3041 H 1 0.0000 21 H2 6.3205 0.4201 -2.5627 H 1 0.0000 22 H3 5.3484 1.4199 -3.6689 H 1 0.0000 23 H4 3.1690 0.0798 -2.7628 H 1 0.0000 24 H5 1.3185 -0.5272 -0.7243 H 1 0.0000 25 H6 0.9708 -2.1334 1.1253 H 1 0.0000 26 H7 5.1832 -2.9052 1.2557 H 1 0.0000 27 H8 5.5548 -1.3173 -0.5842 H 1 0.0000 28 H9 4.1334 -4.6145 3.3490 H 1 0.0000 29 H10 4.8261 -3.0588 2.8333 H 1 0.0000 30 H11 4.6215 -4.3747 1.6526 H 1 0.0000 31 H12 8.1694 2.5678 -0.3698 H 1 0.0000 32 H13 9.8487 3.0614 -0.6936 H 1 0.0000 33 H14 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 13 16 1 18 16 17 1 19 8 18 2 20 1 19 1 21 2 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 14 26 1 28 15 27 1 29 17 28 1 30 17 29 1 31 17 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE Chembridge-6304902_1_8 33 34 0 0 0 SMALL NO_CHARGES VDW energy = 44.691890 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.6376 1.3947 -2.7599 C.3 1 0.0000 8 C4 4.4690 1.2055 -1.8360 C.2 1 0.0000 9 N4 4.3259 1.9824 -0.7969 N.am 1 0.0000 10 C5 3.5417 1.5335 0.3471 C.ar 1 0.0000 11 C6 2.8882 2.4585 1.2066 C.ar 1 0.0000 12 C7 2.1477 2.0265 2.3115 C.ar 1 0.0000 13 C8 2.0298 0.6619 2.5904 C.ar 1 0.0000 14 C9 2.6560 -0.2689 1.7547 C.ar 1 0.0000 15 C10 3.3974 0.1520 0.6498 C.ar 1 0.0000 16 O1 1.3870 0.2748 3.5527 0.3 1 0.0000 17 C11 0.8981 1.4587 4.1668 C.3 1 0.0000 18 O2 3.6472 0.3178 -2.0574 O.2 1 0.0000 19 C12 9.0900 2.3039 -0.8905 C.3 1 0.0000 20 H1 10.6945 1.7062 -3.3041 H 1 0.0000 21 H2 6.2340 0.4816 -2.7822 H 1 0.0000 22 H3 5.2760 1.6160 -3.7639 H 1 0.0000 23 H4 4.7627 2.9044 -0.7849 H 1 0.0000 24 H5 2.9710 3.5151 0.9981 H 1 0.0000 25 H6 1.6633 2.7478 2.9532 H 1 0.0000 26 H7 2.5646 -1.3230 1.9669 H 1 0.0000 27 H8 3.8662 -0.5865 0.0155 H 1 0.0000 28 H9 0.3067 1.1943 5.0434 H 1 0.0000 29 H10 0.2756 2.0048 3.4597 H 1 0.0000 30 H11 1.7391 2.0842 4.4694 H 1 0.0000 31 H12 8.1694 2.5678 -0.3698 H 1 0.0000 32 H13 9.8487 3.0614 -0.6936 H 1 0.0000 33 H14 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 13 16 1 18 16 17 1 19 8 18 2 20 1 19 1 21 2 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 14 26 1 28 15 27 1 29 17 28 1 30 17 29 1 31 17 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE Chembridge-6304902_1_9 33 34 0 0 0 SMALL NO_CHARGES VDW energy = 44.754478 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 5.5017 1.7332 -3.1003 C.3 1 0.0000 8 C4 4.2007 1.6406 -2.3561 C.2 1 0.0000 9 N4 4.0553 2.2596 -1.2162 N.am 1 0.0000 10 C5 3.8289 3.6996 -1.1917 C.ar 1 0.0000 11 C6 4.4648 4.5336 -0.2317 C.ar 1 0.0000 12 C7 4.2357 5.9129 -0.2012 C.ar 1 0.0000 13 C8 3.3727 6.5042 -1.1283 C.ar 1 0.0000 14 C9 2.7416 5.7065 -2.0887 C.ar 1 0.0000 15 C10 2.9635 4.3292 -2.1274 C.ar 1 0.0000 16 O1 3.1651 7.7066 -1.1092 0.3 1 0.0000 17 C11 2.2740 7.9416 -2.1901 C.3 1 0.0000 18 O2 3.2724 0.9806 -2.8197 O.2 1 0.0000 19 C12 9.0900 2.3039 -0.8905 C.3 1 0.0000 20 H1 10.6945 1.7062 -3.3041 H 1 0.0000 21 H2 5.9222 0.7339 -3.2215 H 1 0.0000 22 H3 5.3294 2.1754 -4.0814 H 1 0.0000 23 H4 4.1003 1.7360 -0.3417 H 1 0.0000 24 H5 5.1355 4.0867 0.4873 H 1 0.0000 25 H6 4.7266 6.5263 0.5401 H 1 0.0000 26 H7 2.0766 6.1612 -2.8067 H 1 0.0000 27 H8 2.4695 3.7354 -2.8830 H 1 0.0000 28 H9 2.0373 9.0044 -2.2398 H 1 0.0000 29 H10 1.3584 7.3722 -2.0371 H 1 0.0000 30 H11 2.7450 7.6287 -3.1231 H 1 0.0000 31 H12 8.1694 2.5678 -0.3698 H 1 0.0000 32 H13 9.8487 3.0614 -0.6936 H 1 0.0000 33 H14 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 13 16 1 18 16 17 1 19 8 18 2 20 1 19 1 21 2 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 14 26 1 28 15 27 1 29 17 28 1 30 17 29 1 31 17 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE Chembridge-6304902_1_10 33 34 0 0 0 SMALL NO_CHARGES VDW energy = 44.773582 @ATOM 1 N1 8.8361 2.2337 -2.3143 N.ar 1 0.0000 2 C1 9.6443 1.9465 -3.3804 C.ar 1 0.0000 3 N2 9.0507 1.9773 -4.5783 N.ar 1 0.0000 4 N3 7.7911 2.3044 -4.2351 N.ar 1 0.0000 5 C2 7.6800 2.4530 -2.8887 C.ar 1 0.0000 6 S1 6.6520 2.7600 -2.1730 S.3 1 0.0000 7 C3 6.6052 4.4815 -2.6943 C.3 1 0.0000 8 C4 5.4472 4.6911 -3.6273 C.2 1 0.0000 9 N4 4.6670 3.6907 -3.9343 N.am 1 0.0000 10 C5 4.0933 3.5967 -5.2712 C.ar 1 0.0000 11 C6 2.7582 3.1523 -5.4753 C.ar 1 0.0000 12 C7 2.2142 3.0496 -6.7595 C.ar 1 0.0000 13 C8 2.9794 3.3920 -7.8780 C.ar 1 0.0000 14 C9 4.2929 3.8406 -7.7033 C.ar 1 0.0000 15 C10 4.8450 3.9464 -6.4260 C.ar 1 0.0000 16 O1 2.5144 3.3048 -9.0029 0.3 1 0.0000 17 C11 3.5606 3.7280 -9.8655 C.3 1 0.0000 18 O2 5.2346 5.8049 -4.1033 O.2 1 0.0000 19 C12 9.0900 2.3039 -0.8905 C.3 1 0.0000 20 H1 10.6945 1.7062 -3.3041 H 1 0.0000 21 H2 7.5346 4.7316 -3.2077 H 1 0.0000 22 H3 6.4896 5.1228 -1.8207 H 1 0.0000 23 H4 4.4579 2.9743 -3.2387 H 1 0.0000 24 H5 2.1578 2.8878 -4.6172 H 1 0.0000 25 H6 1.1988 2.7054 -6.8907 H 1 0.0000 26 H7 4.8848 4.1075 -8.5653 H 1 0.0000 27 H8 5.8596 4.3017 -6.3166 H 1 0.0000 28 H9 3.2200 3.6773 -10.8997 H 1 0.0000 29 H10 4.4247 3.0782 -9.7352 H 1 0.0000 30 H11 3.8380 4.7547 -9.6227 H 1 0.0000 31 H12 8.1694 2.5678 -0.3698 H 1 0.0000 32 H13 9.8487 3.0614 -0.6936 H 1 0.0000 33 H14 9.4430 1.3354 -0.5362 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 13 16 1 18 16 17 1 19 8 18 2 20 1 19 1 21 2 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 11 24 1 26 12 25 1 27 14 26 1 28 15 27 1 29 17 28 1 30 17 29 1 31 17 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE Chembridge-7131758_1_1 47 51 0 0 0 SMALL NO_CHARGES VDW energy = -95.484605 @ATOM 1 N1 2.4337 -5.1319 3.0422 N.am 1 0.0000 2 C1 2.6370 -6.4830 2.6000 C.2 1 0.0000 3 C2 2.5140 -7.2470 3.8820 C.ar 1 0.0000 4 C3 2.7250 -8.5960 4.1140 C.ar 1 0.0000 5 C4 2.5170 -9.0830 5.4070 C.ar 1 0.0000 6 C5 2.0990 -8.2250 6.4370 C.ar 1 0.0000 7 C6 1.8860 -6.8670 6.1910 C.ar 1 0.0000 8 C7 2.1020 -6.3930 4.9080 C.ar 1 0.0000 9 C8 1.9280 -5.0000 4.3820 C.2 1 0.0000 10 O1 1.4729 -3.9996 4.9117 O.2 1 0.0000 11 O2 2.8454 -6.9809 1.5059 O.2 1 0.0000 12 C9 2.7190 -3.9790 2.1960 C.3 1 0.0000 13 C10 1.9726 -4.1238 0.8691 C.3 1 0.0000 14 C11 2.6095 -3.2493 -0.1583 C.ar 1 0.0000 15 N2 3.9491 -3.3458 -0.2611 N.ar 1 0.0000 16 C12 4.5664 -2.5772 -1.1698 C.ar 1 0.0000 17 C13 3.8799 -1.6922 -2.0030 C.ar 1 0.0000 18 C14 2.4995 -1.6734 -1.8092 C.ar 1 0.0000 19 N3 1.8539 -2.4367 -0.9040 N.ar 1 0.0000 20 C15 0.4147 -2.3150 -0.8151 C.ar 1 0.0000 21 C16 -0.4293 -2.6962 -1.8951 C.ar 1 0.0000 22 C17 -1.8185 -2.5658 -1.8128 C.ar 1 0.0000 23 C18 -2.4119 -2.0585 -0.6540 C.ar 1 0.0000 24 C19 -1.6043 -1.6823 0.4247 C.ar 1 0.0000 25 C20 -0.2157 -1.8087 0.3548 C.ar 1 0.0000 26 F1 -3.7348 -1.9272 -0.5642 F 1 0.0000 27 O3 1.9626 -0.8799 -2.5639 O.2 1 0.0000 28 C21 4.5846 -0.9036 -2.9459 C.ar 1 0.0000 29 C22 5.9689 -1.0029 -3.0521 C.ar 1 0.0000 30 C23 6.6524 -1.8849 -2.2236 C.ar 1 0.0000 31 C24 5.9482 -2.6589 -1.2967 C.ar 1 0.0000 32 H1 3.0415 -9.2709 3.3325 H 1 0.0000 33 H2 2.6795 -10.1301 5.6157 H 1 0.0000 34 H3 1.9408 -8.6203 7.4295 H 1 0.0000 35 H4 1.5618 -6.1872 6.9651 H 1 0.0000 36 H5 2.3920 -3.0692 2.7005 H 1 0.0000 37 H6 3.7909 -3.9238 2.0070 H 1 0.0000 38 H7 2.0156 -5.1624 0.5394 H 1 0.0000 39 H8 0.9322 -3.8280 1.0022 H 1 0.0000 40 H9 0.0203 -3.0935 -2.7934 H 1 0.0000 41 H10 -2.4388 -2.8595 -2.6461 H 1 0.0000 42 H11 -2.0596 -1.2898 1.3217 H 1 0.0000 43 H12 0.3865 -1.5183 1.2028 H 1 0.0000 44 H13 4.0455 -0.2207 -3.5862 H 1 0.0000 45 H14 6.5167 -0.4075 -3.7684 H 1 0.0000 46 H15 7.7263 -1.9761 -2.2921 H 1 0.0000 47 H16 6.5043 -3.3347 -0.6660 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 23 26 1 30 18 27 2 31 17 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 16 31 ar 36 4 32 1 37 5 33 1 38 6 34 1 39 7 35 1 40 12 36 1 41 12 37 1 42 13 38 1 43 13 39 1 44 21 40 1 45 22 41 1 46 24 42 1 47 25 43 1 48 28 44 1 49 29 45 1 50 30 46 1 51 31 47 1 @MOLECULE Chembridge-7131758_1_2 47 51 0 0 0 SMALL NO_CHARGES VDW energy = -95.301518 @ATOM 1 N1 2.4337 -5.1319 3.0422 N.am 1 0.0000 2 C1 2.6370 -6.4830 2.6000 C.2 1 0.0000 3 C2 2.5140 -7.2470 3.8820 C.ar 1 0.0000 4 C3 2.7250 -8.5960 4.1140 C.ar 1 0.0000 5 C4 2.5170 -9.0830 5.4070 C.ar 1 0.0000 6 C5 2.0990 -8.2250 6.4370 C.ar 1 0.0000 7 C6 1.8860 -6.8670 6.1910 C.ar 1 0.0000 8 C7 2.1020 -6.3930 4.9080 C.ar 1 0.0000 9 C8 1.9280 -5.0000 4.3820 C.2 1 0.0000 10 O1 1.4729 -3.9996 4.9117 O.2 1 0.0000 11 O2 2.8454 -6.9809 1.5059 O.2 1 0.0000 12 C9 2.7190 -3.9790 2.1960 C.3 1 0.0000 13 C10 4.1873 -4.0106 1.7699 C.3 1 0.0000 14 C11 4.5299 -2.7388 1.0691 C.ar 1 0.0000 15 N2 3.5080 -1.8829 0.8752 N.ar 1 0.0000 16 C12 3.7672 -0.7269 0.2474 C.ar 1 0.0000 17 C13 5.0416 -0.3823 -0.2064 C.ar 1 0.0000 18 C14 6.0209 -1.3418 0.0461 C.ar 1 0.0000 19 N3 5.7873 -2.5111 0.6765 N.ar 1 0.0000 20 C15 6.9028 -3.4117 0.8734 C.ar 1 0.0000 21 C16 8.1221 -2.9651 1.4546 C.ar 1 0.0000 22 C17 9.2032 -3.8330 1.6322 C.ar 1 0.0000 23 C18 9.1044 -5.1716 1.2436 C.ar 1 0.0000 24 C19 7.9137 -5.6371 0.6754 C.ar 1 0.0000 25 C20 6.8267 -4.7801 0.4937 C.ar 1 0.0000 26 F1 10.1287 -6.0082 1.4055 F 1 0.0000 27 O3 7.1063 -0.9810 -0.3770 O.2 1 0.0000 28 C21 5.2576 0.8537 -0.8644 C.ar 1 0.0000 29 C22 4.2017 1.7382 -1.0651 C.ar 1 0.0000 30 C23 2.9332 1.3959 -0.6122 C.ar 1 0.0000 31 C24 2.7302 0.1742 0.0362 C.ar 1 0.0000 32 H1 3.0415 -9.2709 3.3325 H 1 0.0000 33 H2 2.6795 -10.1301 5.6157 H 1 0.0000 34 H3 1.9408 -8.6203 7.4295 H 1 0.0000 35 H4 1.5618 -6.1872 6.9651 H 1 0.0000 36 H5 2.0822 -4.0122 1.3113 H 1 0.0000 37 H6 2.5206 -3.0628 2.7518 H 1 0.0000 38 H7 4.8193 -4.1212 2.6517 H 1 0.0000 39 H8 4.3533 -4.8514 1.0966 H 1 0.0000 40 H9 8.2062 -1.9330 1.7621 H 1 0.0000 41 H10 10.1196 -3.4711 2.0734 H 1 0.0000 42 H11 7.8340 -6.6710 0.3739 H 1 0.0000 43 H12 5.9156 -5.1640 0.0595 H 1 0.0000 44 H13 6.2469 1.1121 -1.2131 H 1 0.0000 45 H14 4.3549 2.6842 -1.5644 H 1 0.0000 46 H15 2.1020 2.0697 -0.7582 H 1 0.0000 47 H16 1.7351 -0.0658 0.3767 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 23 26 1 30 18 27 2 31 17 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 16 31 ar 36 4 32 1 37 5 33 1 38 6 34 1 39 7 35 1 40 12 36 1 41 12 37 1 42 13 38 1 43 13 39 1 44 21 40 1 45 22 41 1 46 24 42 1 47 25 43 1 48 28 44 1 49 29 45 1 50 30 46 1 51 31 47 1 @MOLECULE Chembridge-7131758_1_3 47 51 0 0 0 SMALL NO_CHARGES VDW energy = -88.565502 @ATOM 1 N1 2.4337 -5.1319 3.0422 N.am 1 0.0000 2 C1 2.6370 -6.4830 2.6000 C.2 1 0.0000 3 C2 2.5140 -7.2470 3.8820 C.ar 1 0.0000 4 C3 2.7250 -8.5960 4.1140 C.ar 1 0.0000 5 C4 2.5170 -9.0830 5.4070 C.ar 1 0.0000 6 C5 2.0990 -8.2250 6.4370 C.ar 1 0.0000 7 C6 1.8860 -6.8670 6.1910 C.ar 1 0.0000 8 C7 2.1020 -6.3930 4.9080 C.ar 1 0.0000 9 C8 1.9280 -5.0000 4.3820 C.2 1 0.0000 10 O1 1.4729 -3.9996 4.9117 O.2 1 0.0000 11 O2 2.8454 -6.9809 1.5059 O.2 1 0.0000 12 C9 2.7190 -3.9790 2.1960 C.3 1 0.0000 13 C10 2.2267 -4.2558 0.7749 C.3 1 0.0000 14 C11 0.7350 -4.2397 0.7527 C.ar 1 0.0000 15 N2 0.1302 -4.3132 1.9541 N.ar 1 0.0000 16 C12 -1.2102 -4.3042 1.9842 C.ar 1 0.0000 17 C13 -1.9918 -4.2220 0.8305 C.ar 1 0.0000 18 C14 -1.2616 -4.1524 -0.3550 C.ar 1 0.0000 19 N3 0.0858 -4.1581 -0.4131 N.ar 1 0.0000 20 C15 0.7104 -4.0765 -1.7160 C.ar 1 0.0000 21 C16 0.3325 -3.0793 -2.6577 C.ar 1 0.0000 22 C17 0.9273 -3.0098 -3.9206 C.ar 1 0.0000 23 C18 1.9191 -3.9245 -4.2845 C.ar 1 0.0000 24 C19 2.3130 -4.9109 -3.3740 C.ar 1 0.0000 25 C20 1.7269 -4.9899 -2.1093 C.ar 1 0.0000 26 F1 2.4920 -3.8701 -5.4862 F 1 0.0000 27 O3 -2.0022 -4.0858 -1.3217 O.2 1 0.0000 28 C21 -3.4056 -4.2168 0.9221 C.ar 1 0.0000 29 C22 -4.0308 -4.2930 2.1634 C.ar 1 0.0000 30 C23 -3.2529 -4.3734 3.3122 C.ar 1 0.0000 31 C24 -1.8586 -4.3776 3.2115 C.ar 1 0.0000 32 H1 3.0415 -9.2709 3.3325 H 1 0.0000 33 H2 2.6795 -10.1301 5.6157 H 1 0.0000 34 H3 1.9408 -8.6203 7.4295 H 1 0.0000 35 H4 1.5618 -6.1872 6.9651 H 1 0.0000 36 H5 2.2080 -3.1017 2.5941 H 1 0.0000 37 H6 3.7934 -3.7971 2.1804 H 1 0.0000 38 H7 2.6084 -3.4873 0.1019 H 1 0.0000 39 H8 2.5835 -5.2328 0.4495 H 1 0.0000 40 H9 -0.4303 -2.3652 -2.3836 H 1 0.0000 41 H10 0.6227 -2.2458 -4.6198 H 1 0.0000 42 H11 3.0791 -5.6194 -3.6519 H 1 0.0000 43 H12 2.0525 -5.7555 -1.4210 H 1 0.0000 44 H13 -4.0029 -4.1537 0.0241 H 1 0.0000 45 H14 -5.1083 -4.2884 2.2455 H 1 0.0000 46 H15 -3.7202 -4.4324 4.2840 H 1 0.0000 47 H16 -1.2797 -4.4415 4.1195 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 23 26 1 30 18 27 2 31 17 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 16 31 ar 36 4 32 1 37 5 33 1 38 6 34 1 39 7 35 1 40 12 36 1 41 12 37 1 42 13 38 1 43 13 39 1 44 21 40 1 45 22 41 1 46 24 42 1 47 25 43 1 48 28 44 1 49 29 45 1 50 30 46 1 51 31 47 1 @MOLECULE Chembridge-7131758_1_4 47 51 0 0 0 SMALL NO_CHARGES VDW energy = -86.770526 @ATOM 1 N1 2.4337 -5.1319 3.0422 N.am 1 0.0000 2 C1 2.6370 -6.4830 2.6000 C.2 1 0.0000 3 C2 2.5140 -7.2470 3.8820 C.ar 1 0.0000 4 C3 2.7250 -8.5960 4.1140 C.ar 1 0.0000 5 C4 2.5170 -9.0830 5.4070 C.ar 1 0.0000 6 C5 2.0990 -8.2250 6.4370 C.ar 1 0.0000 7 C6 1.8860 -6.8670 6.1910 C.ar 1 0.0000 8 C7 2.1020 -6.3930 4.9080 C.ar 1 0.0000 9 C8 1.9280 -5.0000 4.3820 C.2 1 0.0000 10 O1 1.4729 -3.9996 4.9117 O.2 1 0.0000 11 O2 2.8454 -6.9809 1.5059 O.2 1 0.0000 12 C9 2.7190 -3.9790 2.1960 C.3 1 0.0000 13 C10 3.9971 -4.2372 1.3970 C.3 1 0.0000 14 C11 5.1764 -4.1681 2.3083 C.ar 1 0.0000 15 N2 5.3248 -3.0149 2.9883 N.ar 1 0.0000 16 C12 6.3720 -2.9054 3.8184 C.ar 1 0.0000 17 C13 7.3020 -3.9302 4.0014 C.ar 1 0.0000 18 C14 7.0515 -5.0756 3.2472 C.ar 1 0.0000 19 N3 6.0056 -5.2121 2.4068 N.ar 1 0.0000 20 C15 5.8685 -6.4616 1.6897 C.ar 1 0.0000 21 C16 5.9933 -7.7141 2.3529 C.ar 1 0.0000 22 C17 5.8737 -8.9201 1.6566 C.ar 1 0.0000 23 C18 5.6208 -8.9191 0.2823 C.ar 1 0.0000 24 C19 5.4875 -7.7006 -0.3920 C.ar 1 0.0000 25 C20 5.6040 -6.4895 0.2927 C.ar 1 0.0000 26 F1 5.5070 -10.0620 -0.3931 F 1 0.0000 27 O3 7.8999 -5.9278 3.4510 O.2 1 0.0000 28 C21 8.3905 -3.7589 4.8921 C.ar 1 0.0000 29 C22 8.5442 -2.5672 5.5948 C.ar 1 0.0000 30 C23 7.6177 -1.5473 5.4137 C.ar 1 0.0000 31 C24 6.5470 -1.7260 4.5329 C.ar 1 0.0000 32 H1 3.0415 -9.2709 3.3325 H 1 0.0000 33 H2 2.6795 -10.1301 5.6157 H 1 0.0000 34 H3 1.9408 -8.6203 7.4295 H 1 0.0000 35 H4 1.5618 -6.1872 6.9651 H 1 0.0000 36 H5 1.8868 -3.8181 1.5099 H 1 0.0000 37 H6 2.8514 -3.0950 2.8194 H 1 0.0000 38 H7 3.9473 -5.2268 0.9416 H 1 0.0000 39 H8 4.0975 -3.4832 0.6166 H 1 0.0000 40 H9 6.1845 -7.7247 3.4160 H 1 0.0000 41 H10 5.9745 -9.8586 2.1805 H 1 0.0000 42 H11 5.2921 -7.6961 -1.4540 H 1 0.0000 43 H12 5.4903 -5.5617 -0.2479 H 1 0.0000 44 H13 9.1060 -4.5569 5.0272 H 1 0.0000 45 H14 9.3696 -2.4259 6.2777 H 1 0.0000 46 H15 7.7201 -0.6160 5.9508 H 1 0.0000 47 H16 5.8433 -0.9174 4.4113 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 23 26 1 30 18 27 2 31 17 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 16 31 ar 36 4 32 1 37 5 33 1 38 6 34 1 39 7 35 1 40 12 36 1 41 12 37 1 42 13 38 1 43 13 39 1 44 21 40 1 45 22 41 1 46 24 42 1 47 25 43 1 48 28 44 1 49 29 45 1 50 30 46 1 51 31 47 1 @MOLECULE Chembridge-7131758_1_5 47 51 0 0 0 SMALL NO_CHARGES VDW energy = -85.927537 @ATOM 1 N1 2.4337 -5.1319 3.0422 N.am 1 0.0000 2 C1 2.6370 -6.4830 2.6000 C.2 1 0.0000 3 C2 2.5140 -7.2470 3.8820 C.ar 1 0.0000 4 C3 2.7250 -8.5960 4.1140 C.ar 1 0.0000 5 C4 2.5170 -9.0830 5.4070 C.ar 1 0.0000 6 C5 2.0990 -8.2250 6.4370 C.ar 1 0.0000 7 C6 1.8860 -6.8670 6.1910 C.ar 1 0.0000 8 C7 2.1020 -6.3930 4.9080 C.ar 1 0.0000 9 C8 1.9280 -5.0000 4.3820 C.2 1 0.0000 10 O1 1.4729 -3.9996 4.9117 O.2 1 0.0000 11 O2 2.8454 -6.9809 1.5059 O.2 1 0.0000 12 C9 2.7190 -3.9790 2.1960 C.3 1 0.0000 13 C10 1.7621 -2.8393 2.5481 C.3 1 0.0000 14 C11 1.7959 -1.8095 1.4690 C.ar 1 0.0000 15 N2 2.0760 -0.5533 1.8664 N.ar 1 0.0000 16 C12 2.1153 0.4072 0.9317 C.ar 1 0.0000 17 C13 1.8798 0.1556 -0.4211 C.ar 1 0.0000 18 C14 1.5985 -1.1771 -0.7178 C.ar 1 0.0000 19 N3 1.5543 -2.1622 0.2023 N.ar 1 0.0000 20 C15 1.2529 -3.5029 -0.2512 C.ar 1 0.0000 21 C16 0.0629 -4.1711 0.1507 C.ar 1 0.0000 22 C17 -0.2206 -5.4710 -0.2776 C.ar 1 0.0000 23 C18 0.6657 -6.1445 -1.1223 C.ar 1 0.0000 24 C19 1.8399 -5.5069 -1.5370 C.ar 1 0.0000 25 C20 2.1336 -4.2084 -1.1167 C.ar 1 0.0000 26 F1 0.4078 -7.3846 -1.5356 F 1 0.0000 27 O3 1.4005 -1.3271 -1.9119 O.2 1 0.0000 28 C21 1.9342 1.2103 -1.3658 C.ar 1 0.0000 29 C22 2.2233 2.5085 -0.9554 C.ar 1 0.0000 30 C23 2.4591 2.7589 0.3912 C.ar 1 0.0000 31 C24 2.4035 1.7116 1.3155 C.ar 1 0.0000 32 H1 3.0415 -9.2709 3.3325 H 1 0.0000 33 H2 2.6795 -10.1301 5.6157 H 1 0.0000 34 H3 1.9408 -8.6203 7.4295 H 1 0.0000 35 H4 1.5618 -6.1872 6.9651 H 1 0.0000 36 H5 3.7473 -3.6548 2.3594 H 1 0.0000 37 H6 2.5875 -4.2551 1.1500 H 1 0.0000 38 H7 0.7492 -3.2318 2.6442 H 1 0.0000 39 H8 2.0667 -2.3861 3.4912 H 1 0.0000 40 H9 -0.6303 -3.6567 0.8001 H 1 0.0000 41 H10 -1.1289 -5.9590 0.0423 H 1 0.0000 42 H11 2.5270 -6.0245 -2.1897 H 1 0.0000 43 H12 3.0427 -3.7342 -1.4556 H 1 0.0000 44 H13 1.7499 1.0069 -2.4106 H 1 0.0000 45 H14 2.2688 3.3204 -1.6670 H 1 0.0000 46 H15 2.6857 3.7596 0.7281 H 1 0.0000 47 H16 2.5900 1.9349 2.3543 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 23 26 1 30 18 27 2 31 17 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 16 31 ar 36 4 32 1 37 5 33 1 38 6 34 1 39 7 35 1 40 12 36 1 41 12 37 1 42 13 38 1 43 13 39 1 44 21 40 1 45 22 41 1 46 24 42 1 47 25 43 1 48 28 44 1 49 29 45 1 50 30 46 1 51 31 47 1 @MOLECULE Chembridge-7131758_1_6 47 51 0 0 0 SMALL NO_CHARGES VDW energy = -83.022686 @ATOM 1 N1 2.4337 -5.1319 3.0422 N.am 1 0.0000 2 C1 2.6370 -6.4830 2.6000 C.2 1 0.0000 3 C2 2.5140 -7.2470 3.8820 C.ar 1 0.0000 4 C3 2.7250 -8.5960 4.1140 C.ar 1 0.0000 5 C4 2.5170 -9.0830 5.4070 C.ar 1 0.0000 6 C5 2.0990 -8.2250 6.4370 C.ar 1 0.0000 7 C6 1.8860 -6.8670 6.1910 C.ar 1 0.0000 8 C7 2.1020 -6.3930 4.9080 C.ar 1 0.0000 9 C8 1.9280 -5.0000 4.3820 C.2 1 0.0000 10 O1 1.4729 -3.9996 4.9117 O.2 1 0.0000 11 O2 2.8454 -6.9809 1.5059 O.2 1 0.0000 12 C9 2.7190 -3.9790 2.1960 C.3 1 0.0000 13 C10 2.7854 -2.7179 3.0584 C.3 1 0.0000 14 C11 3.1731 -1.5539 2.2094 C.ar 1 0.0000 15 N2 2.9791 -1.7042 0.8849 N.ar 1 0.0000 16 C12 3.3149 -0.6850 0.0812 C.ar 1 0.0000 17 C13 3.8512 0.5112 0.5611 C.ar 1 0.0000 18 C14 4.0100 0.5558 1.9454 C.ar 1 0.0000 19 N3 3.6791 -0.4539 2.7760 N.ar 1 0.0000 20 C15 3.8961 -0.2660 4.1944 C.ar 1 0.0000 21 C16 4.5855 -1.2366 4.9734 C.ar 1 0.0000 22 C17 4.7830 -1.0600 6.3458 C.ar 1 0.0000 23 C18 4.3072 0.0879 6.9849 C.ar 1 0.0000 24 C19 3.6315 1.0604 6.2399 C.ar 1 0.0000 25 C20 3.4290 0.8958 4.8684 C.ar 1 0.0000 26 F1 4.4870 0.2668 8.2929 F 1 0.0000 27 O3 4.4840 1.6230 2.2972 O.2 1 0.0000 28 C21 4.1883 1.5555 -0.3352 C.ar 1 0.0000 29 C22 3.9882 1.4003 -1.7039 C.ar 1 0.0000 30 C23 3.4530 0.2101 -2.1817 C.ar 1 0.0000 31 C24 3.1233 -0.8143 -1.2894 C.ar 1 0.0000 32 H1 3.0415 -9.2709 3.3325 H 1 0.0000 33 H2 2.6795 -10.1301 5.6157 H 1 0.0000 34 H3 1.9408 -8.6203 7.4295 H 1 0.0000 35 H4 1.5618 -6.1872 6.9651 H 1 0.0000 36 H5 3.6749 -4.1266 1.6924 H 1 0.0000 37 H6 1.9299 -3.8706 1.4521 H 1 0.0000 38 H7 1.8084 -2.5318 3.5058 H 1 0.0000 39 H8 3.5255 -2.8541 3.8467 H 1 0.0000 40 H9 4.9607 -2.1252 4.4871 H 1 0.0000 41 H10 5.3070 -1.8112 6.9171 H 1 0.0000 42 H11 3.2625 1.9487 6.7307 H 1 0.0000 43 H12 2.9108 1.6633 4.3131 H 1 0.0000 44 H13 4.6036 2.4776 0.0446 H 1 0.0000 45 H14 4.2402 2.1904 -2.3967 H 1 0.0000 46 H15 3.2899 0.0718 -3.2403 H 1 0.0000 47 H16 2.7102 -1.7276 -1.6881 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 23 26 1 30 18 27 2 31 17 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 16 31 ar 36 4 32 1 37 5 33 1 38 6 34 1 39 7 35 1 40 12 36 1 41 12 37 1 42 13 38 1 43 13 39 1 44 21 40 1 45 22 41 1 46 24 42 1 47 25 43 1 48 28 44 1 49 29 45 1 50 30 46 1 51 31 47 1 @MOLECULE Chembridge-7131758_1_7 47 51 0 0 0 SMALL NO_CHARGES VDW energy = -82.389210 @ATOM 1 N1 2.4337 -5.1319 3.0422 N.am 1 0.0000 2 C1 2.6370 -6.4830 2.6000 C.2 1 0.0000 3 C2 2.5140 -7.2470 3.8820 C.ar 1 0.0000 4 C3 2.7250 -8.5960 4.1140 C.ar 1 0.0000 5 C4 2.5170 -9.0830 5.4070 C.ar 1 0.0000 6 C5 2.0990 -8.2250 6.4370 C.ar 1 0.0000 7 C6 1.8860 -6.8670 6.1910 C.ar 1 0.0000 8 C7 2.1020 -6.3930 4.9080 C.ar 1 0.0000 9 C8 1.9280 -5.0000 4.3820 C.2 1 0.0000 10 O1 1.4729 -3.9996 4.9117 O.2 1 0.0000 11 O2 2.8454 -6.9809 1.5059 O.2 1 0.0000 12 C9 2.7190 -3.9790 2.1960 C.3 1 0.0000 13 C10 4.2322 -3.8265 2.0357 C.3 1 0.0000 14 C11 4.8249 -5.1358 1.6353 C.ar 1 0.0000 15 N2 5.0957 -5.9889 2.6420 N.ar 1 0.0000 16 C12 5.6315 -7.1779 2.3308 C.ar 1 0.0000 17 C13 5.9149 -7.5592 1.0182 C.ar 1 0.0000 18 C14 5.5960 -6.5992 0.0589 C.ar 1 0.0000 19 N3 5.0553 -5.3971 0.3446 N.ar 1 0.0000 20 C15 4.7727 -4.5002 -0.7553 C.ar 1 0.0000 21 C16 3.8771 -4.8662 -1.7984 C.ar 1 0.0000 22 C17 3.6151 -4.0041 -2.8670 C.ar 1 0.0000 23 C18 4.2297 -2.7507 -2.9292 C.ar 1 0.0000 24 C19 5.1097 -2.3646 -1.9124 C.ar 1 0.0000 25 C20 5.3786 -3.2165 -0.8396 C.ar 1 0.0000 26 F1 3.9899 -1.9210 -3.9437 F 1 0.0000 27 O3 5.8704 -6.9931 -1.0622 O.2 1 0.0000 28 C21 6.4818 -8.8292 0.7478 C.ar 1 0.0000 29 C22 6.7621 -9.7108 1.7879 C.ar 1 0.0000 30 C23 6.4787 -9.3319 3.0946 C.ar 1 0.0000 31 C24 5.9191 -8.0768 3.3512 C.ar 1 0.0000 32 H1 3.0415 -9.2709 3.3325 H 1 0.0000 33 H2 2.6795 -10.1301 5.6157 H 1 0.0000 34 H3 1.9408 -8.6203 7.4295 H 1 0.0000 35 H4 1.5618 -6.1872 6.9651 H 1 0.0000 36 H5 2.2620 -4.1260 1.2168 H 1 0.0000 37 H6 2.3090 -3.0803 2.6565 H 1 0.0000 38 H7 4.4430 -3.0821 1.2673 H 1 0.0000 39 H8 4.6682 -3.5054 2.9815 H 1 0.0000 40 H9 3.3940 -5.8314 -1.7565 H 1 0.0000 41 H10 2.9335 -4.3043 -3.6485 H 1 0.0000 42 H11 5.5864 -1.3967 -1.9574 H 1 0.0000 43 H12 6.0560 -2.8936 -0.0631 H 1 0.0000 44 H13 6.6987 -9.1158 -0.2709 H 1 0.0000 45 H14 7.1931 -10.6824 1.5935 H 1 0.0000 46 H15 6.6885 -10.0029 3.9144 H 1 0.0000 47 H16 5.7101 -7.8088 4.3750 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 23 26 1 30 18 27 2 31 17 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 16 31 ar 36 4 32 1 37 5 33 1 38 6 34 1 39 7 35 1 40 12 36 1 41 12 37 1 42 13 38 1 43 13 39 1 44 21 40 1 45 22 41 1 46 24 42 1 47 25 43 1 48 28 44 1 49 29 45 1 50 30 46 1 51 31 47 1 @MOLECULE Chembridge-7131758_1_8 47 51 0 0 0 SMALL NO_CHARGES VDW energy = -81.070215 @ATOM 1 N1 2.4337 -5.1319 3.0422 N.am 1 0.0000 2 C1 2.6370 -6.4830 2.6000 C.2 1 0.0000 3 C2 2.5140 -7.2470 3.8820 C.ar 1 0.0000 4 C3 2.7250 -8.5960 4.1140 C.ar 1 0.0000 5 C4 2.5170 -9.0830 5.4070 C.ar 1 0.0000 6 C5 2.0990 -8.2250 6.4370 C.ar 1 0.0000 7 C6 1.8860 -6.8670 6.1910 C.ar 1 0.0000 8 C7 2.1020 -6.3930 4.9080 C.ar 1 0.0000 9 C8 1.9280 -5.0000 4.3820 C.2 1 0.0000 10 O1 1.4729 -3.9996 4.9117 O.2 1 0.0000 11 O2 2.8454 -6.9809 1.5059 O.2 1 0.0000 12 C9 2.7190 -3.9790 2.1960 C.3 1 0.0000 13 C10 2.0127 -4.1476 0.8501 C.3 1 0.0000 14 C11 2.9161 -4.8587 -0.1006 C.ar 1 0.0000 15 N2 4.2362 -4.6926 0.1099 N.ar 1 0.0000 16 C12 5.0875 -5.3110 -0.7210 C.ar 1 0.0000 17 C13 4.6610 -6.1109 -1.7827 C.ar 1 0.0000 18 C14 3.2761 -6.2107 -1.9072 C.ar 1 0.0000 19 N3 2.3983 -5.6007 -1.0848 N.ar 1 0.0000 20 C15 0.9860 -5.7968 -1.3320 C.ar 1 0.0000 21 C16 0.0582 -4.7241 -1.2201 C.ar 1 0.0000 22 C17 -1.3074 -4.9180 -1.4463 C.ar 1 0.0000 23 C18 -1.7922 -6.1810 -1.7961 C.ar 1 0.0000 24 C19 -0.8993 -7.2510 -1.9188 C.ar 1 0.0000 25 C20 0.4669 -7.0697 -1.6963 C.ar 1 0.0000 26 F1 -3.0919 -6.3790 -2.0120 F 1 0.0000 27 O3 2.9718 -6.9187 -2.8525 O.2 1 0.0000 28 C21 5.6062 -6.7405 -2.6298 C.ar 1 0.0000 29 C22 6.9703 -6.5688 -2.4126 C.ar 1 0.0000 30 C23 7.3952 -5.7737 -1.3550 C.ar 1 0.0000 31 C24 6.4549 -5.1569 -0.5245 C.ar 1 0.0000 32 H1 3.0415 -9.2709 3.3325 H 1 0.0000 33 H2 2.6795 -10.1301 5.6157 H 1 0.0000 34 H3 1.9408 -8.6203 7.4295 H 1 0.0000 35 H4 1.5618 -6.1872 6.9651 H 1 0.0000 36 H5 2.3599 -3.0727 2.6848 H 1 0.0000 37 H6 3.7944 -3.9033 2.0361 H 1 0.0000 38 H7 1.1007 -4.7292 0.9887 H 1 0.0000 39 H8 1.7601 -3.1675 0.4459 H 1 0.0000 40 H9 0.4244 -3.7432 -0.9544 H 1 0.0000 41 H10 -1.9932 -4.0895 -1.3532 H 1 0.0000 42 H11 -1.2706 -8.2284 -2.1889 H 1 0.0000 43 H12 1.1376 -7.9091 -1.8039 H 1 0.0000 44 H13 5.2674 -7.3572 -3.4495 H 1 0.0000 45 H14 7.7002 -7.0452 -3.0514 H 1 0.0000 46 H15 8.4494 -5.6295 -1.1705 H 1 0.0000 47 H16 6.8129 -4.5448 0.2884 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 23 26 1 30 18 27 2 31 17 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 16 31 ar 36 4 32 1 37 5 33 1 38 6 34 1 39 7 35 1 40 12 36 1 41 12 37 1 42 13 38 1 43 13 39 1 44 21 40 1 45 22 41 1 46 24 42 1 47 25 43 1 48 28 44 1 49 29 45 1 50 30 46 1 51 31 47 1 @MOLECULE Chembridge-7131758_1_9 47 51 0 0 0 SMALL NO_CHARGES VDW energy = -80.201899 @ATOM 1 N1 2.4337 -5.1319 3.0422 N.am 1 0.0000 2 C1 2.6370 -6.4830 2.6000 C.2 1 0.0000 3 C2 2.5140 -7.2470 3.8820 C.ar 1 0.0000 4 C3 2.7250 -8.5960 4.1140 C.ar 1 0.0000 5 C4 2.5170 -9.0830 5.4070 C.ar 1 0.0000 6 C5 2.0990 -8.2250 6.4370 C.ar 1 0.0000 7 C6 1.8860 -6.8670 6.1910 C.ar 1 0.0000 8 C7 2.1020 -6.3930 4.9080 C.ar 1 0.0000 9 C8 1.9280 -5.0000 4.3820 C.2 1 0.0000 10 O1 1.4729 -3.9996 4.9117 O.2 1 0.0000 11 O2 2.8454 -6.9809 1.5059 O.2 1 0.0000 12 C9 2.7190 -3.9790 2.1960 C.3 1 0.0000 13 C10 3.4485 -4.4413 0.9340 C.3 1 0.0000 14 C11 4.1793 -3.2889 0.3309 C.ar 1 0.0000 15 N2 3.6993 -2.8415 -0.8455 N.ar 1 0.0000 16 C12 4.3250 -1.8081 -1.4271 C.ar 1 0.0000 17 C13 5.4414 -1.1868 -0.8648 C.ar 1 0.0000 18 C14 5.8519 -1.7323 0.3507 C.ar 1 0.0000 19 N3 5.2398 -2.7696 0.9576 N.ar 1 0.0000 20 C15 5.7746 -3.2296 2.2211 C.ar 1 0.0000 21 C16 5.9326 -4.6161 2.4981 C.ar 1 0.0000 22 C17 6.4370 -5.0593 3.7240 C.ar 1 0.0000 23 C18 6.8050 -4.1395 4.7095 C.ar 1 0.0000 24 C19 6.6652 -2.7702 4.4593 C.ar 1 0.0000 25 C20 6.1636 -2.3152 3.2385 C.ar 1 0.0000 26 F1 7.2848 -4.5496 5.8829 F 1 0.0000 27 O3 6.8302 -1.1474 0.7846 O.2 1 0.0000 28 C21 6.0633 -0.0979 -1.5245 C.ar 1 0.0000 29 C22 5.5676 0.3644 -2.7403 C.ar 1 0.0000 30 C23 4.4554 -0.2532 -3.2996 C.ar 1 0.0000 31 C24 3.8486 -1.3266 -2.6409 C.ar 1 0.0000 32 H1 3.0415 -9.2709 3.3325 H 1 0.0000 33 H2 2.6795 -10.1301 5.6157 H 1 0.0000 34 H3 1.9408 -8.6203 7.4295 H 1 0.0000 35 H4 1.5618 -6.1872 6.9651 H 1 0.0000 36 H5 1.7833 -3.4927 1.9183 H 1 0.0000 37 H6 3.3461 -3.2743 2.7418 H 1 0.0000 38 H7 4.1591 -5.2271 1.1923 H 1 0.0000 39 H8 2.7253 -4.8277 0.2160 H 1 0.0000 40 H9 5.6548 -5.3344 1.7406 H 1 0.0000 41 H10 6.5459 -6.1167 3.9127 H 1 0.0000 42 H11 6.9486 -2.0566 5.2187 H 1 0.0000 43 H12 6.0714 -1.2533 3.0658 H 1 0.0000 44 H13 6.9273 0.3766 -1.0826 H 1 0.0000 45 H14 6.0328 1.1949 -3.2517 H 1 0.0000 46 H15 4.0562 0.0922 -4.2417 H 1 0.0000 47 H16 2.9872 -1.7875 -3.0983 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 23 26 1 30 18 27 2 31 17 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 16 31 ar 36 4 32 1 37 5 33 1 38 6 34 1 39 7 35 1 40 12 36 1 41 12 37 1 42 13 38 1 43 13 39 1 44 21 40 1 45 22 41 1 46 24 42 1 47 25 43 1 48 28 44 1 49 29 45 1 50 30 46 1 51 31 47 1 @MOLECULE Chembridge-7131758_1_10 47 51 0 0 0 SMALL NO_CHARGES VDW energy = -76.258426 @ATOM 1 N1 2.4337 -5.1319 3.0422 N.am 1 0.0000 2 C1 2.6370 -6.4830 2.6000 C.2 1 0.0000 3 C2 2.5140 -7.2470 3.8820 C.ar 1 0.0000 4 C3 2.7250 -8.5960 4.1140 C.ar 1 0.0000 5 C4 2.5170 -9.0830 5.4070 C.ar 1 0.0000 6 C5 2.0990 -8.2250 6.4370 C.ar 1 0.0000 7 C6 1.8860 -6.8670 6.1910 C.ar 1 0.0000 8 C7 2.1020 -6.3930 4.9080 C.ar 1 0.0000 9 C8 1.9280 -5.0000 4.3820 C.2 1 0.0000 10 O1 1.4729 -3.9996 4.9117 O.2 1 0.0000 11 O2 2.8454 -6.9809 1.5059 O.2 1 0.0000 12 C9 2.7190 -3.9790 2.1960 C.3 1 0.0000 13 C10 1.9413 -2.7660 2.7083 C.3 1 0.0000 14 C11 1.8512 -1.7401 1.6288 C.ar 1 0.0000 15 N2 2.5331 -2.0155 0.5002 N.ar 1 0.0000 16 C12 2.4837 -1.1214 -0.4976 C.ar 1 0.0000 17 C13 1.7600 0.0692 -0.4107 C.ar 1 0.0000 18 C14 1.0953 0.2510 0.8011 C.ar 1 0.0000 19 N3 1.1273 -0.6326 1.8196 N.ar 1 0.0000 20 C15 0.3848 -0.3133 3.0200 C.ar 1 0.0000 21 C16 -0.8837 0.3280 2.9581 C.ar 1 0.0000 22 C17 -1.5937 0.6476 4.1189 C.ar 1 0.0000 23 C18 -1.0686 0.3351 5.3755 C.ar 1 0.0000 24 C19 0.1741 -0.3014 5.4631 C.ar 1 0.0000 25 C20 0.8924 -0.6265 4.3109 C.ar 1 0.0000 26 F1 -1.7347 0.6366 6.4894 F 1 0.0000 27 O3 0.4872 1.3082 0.8122 O.2 1 0.0000 28 C21 1.7436 0.9783 -1.4973 C.ar 1 0.0000 29 C22 2.4484 0.6941 -2.6635 C.ar 1 0.0000 30 C23 3.1678 -0.4918 -2.7508 C.ar 1 0.0000 31 C24 3.1776 -1.3825 -1.6733 C.ar 1 0.0000 32 H1 3.0415 -9.2709 3.3325 H 1 0.0000 33 H2 2.6795 -10.1301 5.6157 H 1 0.0000 34 H3 1.9408 -8.6203 7.4295 H 1 0.0000 35 H4 1.5618 -6.1872 6.9651 H 1 0.0000 36 H5 3.7879 -3.7646 2.2236 H 1 0.0000 37 H6 2.4192 -4.1978 1.1713 H 1 0.0000 38 H7 0.9372 -3.0751 3.0006 H 1 0.0000 39 H8 2.4555 -2.3410 3.5702 H 1 0.0000 40 H9 -1.2995 0.5696 1.9908 H 1 0.0000 41 H10 -2.5535 1.1364 4.0475 H 1 0.0000 42 H11 0.5829 -0.5444 6.4327 H 1 0.0000 43 H12 1.8463 -1.1240 4.4035 H 1 0.0000 44 H13 1.1817 1.8978 -1.4213 H 1 0.0000 45 H14 2.4420 1.3793 -3.4991 H 1 0.0000 46 H15 3.7200 -0.7297 -3.6478 H 1 0.0000 47 H16 3.7449 -2.2951 -1.7684 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 1 9 1 11 9 10 2 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 23 26 1 30 18 27 2 31 17 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 16 31 ar 36 4 32 1 37 5 33 1 38 6 34 1 39 7 35 1 40 12 36 1 41 12 37 1 42 13 38 1 43 13 39 1 44 21 40 1 45 22 41 1 46 24 42 1 47 25 43 1 48 28 44 1 49 29 45 1 50 30 46 1 51 31 47 1 @MOLECULE Ambinter-0114390400_1_1 20 22 0 0 0 SMALL NO_CHARGES VDW energy = no computed @ATOM 1 C1 -3.3429 4.3633 -10.7428 C.ar 1 0.0000 2 C2 -3.1243 5.7205 -10.6446 C.ar 1 0.0000 3 C3 -2.3625 6.1804 -9.5587 C.ar 1 0.0000 4 C4 -1.8380 5.2787 -8.5945 C.ar 1 0.0000 5 C5 -2.0588 3.8762 -8.6999 C.ar 1 0.0000 6 C6 -1.6457 2.7839 -7.8836 C.ar 1 0.0000 7 C7 -2.0104 1.4517 -8.1933 C.ar 1 0.0000 8 C8 -2.7931 1.1582 -9.3171 C.ar 1 0.0000 9 C9 -3.1855 2.2173 -10.1083 C.ar 1 0.0000 10 C10 -2.8262 3.5059 -9.8031 C.ar 1 0.0000 11 C11 -4.0039 2.2653 -11.3382 C.2 1 0.0000 12 N1 -4.0497 3.6101 -11.6923 N.am 1 0.0000 13 O1 -4.5452 1.3610 -11.9528 O.2 1 0.0000 14 Cl1 -0.9261 5.8969 -7.2867 Cl 1 0.0000 15 Cl2 -3.7400 6.8393 -11.7819 Cl 1 0.0000 16 H1 -2.1747 7.2393 -9.4590 H 1 0.0000 17 H2 -1.0409 2.9528 -7.0049 H 1 0.0000 18 H3 -1.6300 0.7243 -7.4914 H 1 0.0000 19 H4 -3.1085 0.1662 -9.6049 H 1 0.0000 20 H5 -4.5177 3.9858 -12.5046 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 1 10 ar 11 5 10 ar 12 9 11 1 13 11 12 1 14 1 12 1 15 11 13 2 16 4 14 1 17 2 15 1 18 3 16 1 19 6 17 1 20 7 18 1 21 8 19 1 22 12 20 1 @MOLECULE Chembridge-5874226_1_1 30 31 0 0 0 SMALL NO_CHARGES VDW energy = -0.476179 @ATOM 1 N1 3.1394 -3.5530 -4.6153 N.am 1 0.0000 2 C1 2.5997 -3.3935 -3.3405 C.2 1 0.0000 3 C2 1.2329 -4.0243 -3.2978 C.2 1 0.0000 4 S1 0.8686 -4.7421 -4.8218 S.3 1 0.0000 5 C3 2.3930 -4.2674 -5.5257 C.2 1 0.0000 6 S2 2.8597 -4.4929 -6.7070 S.2 1 0.0000 7 C4 0.3231 -4.0884 -2.2755 C.2 1 0.0000 8 C5 0.6410 -3.4630 -0.9470 C.ar 1 0.0000 9 C6 1.2727 -4.2049 0.0881 C.ar 1 0.0000 10 C7 1.5576 -3.6237 1.3291 C.ar 1 0.0000 11 C8 1.2260 -2.2890 1.5744 C.ar 1 0.0000 12 C9 0.6103 -1.5361 0.5679 C.ar 1 0.0000 13 C10 0.3235 -2.1053 -0.6738 C.ar 1 0.0000 14 Cl1 0.2057 0.0990 0.8639 Cl 1 0.0000 15 Cl2 1.5624 -1.5663 3.0875 Cl 1 0.0000 16 O1 3.0788 -2.8489 -2.3596 O.2 1 0.0000 17 C11 4.4330 -2.9610 -4.8840 C.3 1 0.0000 18 C12 4.3085 -1.9663 -6.0404 C.3 1 0.0000 19 C13 5.4287 -4.0594 -5.2612 C.3 1 0.0000 20 H1 -0.6311 -4.5933 -2.4259 H 1 0.0000 21 H2 1.5351 -5.2373 -0.0928 H 1 0.0000 22 H3 2.0358 -4.2070 2.1025 H 1 0.0000 23 H4 -0.1466 -1.5016 -1.4358 H 1 0.0000 24 H5 4.7867 -2.4406 -3.9941 H 1 0.0000 25 H6 3.9548 -2.4867 -6.9304 H 1 0.0000 26 H7 5.2815 -1.5198 -6.2425 H 1 0.0000 27 H8 3.5991 -1.1829 -5.7708 H 1 0.0000 28 H9 5.0748 -4.5790 -6.1517 H 1 0.0000 29 H10 5.5179 -4.7674 -4.4382 H 1 0.0000 30 H11 6.4026 -3.6130 -5.4637 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 3 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 12 14 1 16 11 15 1 17 2 16 2 18 1 17 1 19 17 18 1 20 17 19 1 21 7 20 1 22 9 21 1 23 10 22 1 24 13 23 1 25 17 24 1 26 18 25 1 27 18 26 1 28 18 27 1 29 19 28 1 30 19 29 1 31 19 30 1 @MOLECULE Chembridge-5874226_1_2 30 31 0 0 0 SMALL NO_CHARGES VDW energy = -0.473655 @ATOM 1 N1 3.1394 -3.5530 -4.6153 N.am 1 0.0000 2 C1 2.5997 -3.3935 -3.3405 C.2 1 0.0000 3 C2 1.2329 -4.0243 -3.2978 C.2 1 0.0000 4 S1 0.8686 -4.7421 -4.8218 S.3 1 0.0000 5 C3 2.3930 -4.2674 -5.5257 C.2 1 0.0000 6 S2 2.8597 -4.4929 -6.7070 S.2 1 0.0000 7 C4 0.3231 -4.0884 -2.2755 C.2 1 0.0000 8 C5 0.6410 -3.4630 -0.9470 C.ar 1 0.0000 9 C6 1.2916 -4.1988 0.0807 C.ar 1 0.0000 10 C7 1.5766 -3.6178 1.3218 C.ar 1 0.0000 11 C8 1.2262 -2.2893 1.5745 C.ar 1 0.0000 12 C9 0.5916 -1.5424 0.5752 C.ar 1 0.0000 13 C10 0.3046 -2.1113 -0.6664 C.ar 1 0.0000 14 Cl1 0.1640 0.0852 0.8803 Cl 1 0.0000 15 Cl2 1.5624 -1.5669 3.0878 Cl 1 0.0000 16 O1 3.0788 -2.8489 -2.3596 O.2 1 0.0000 17 C11 4.4330 -2.9610 -4.8840 C.3 1 0.0000 18 C12 4.3085 -1.9663 -6.0404 C.3 1 0.0000 19 C13 5.4287 -4.0594 -5.2612 C.3 1 0.0000 20 H1 -0.6311 -4.5933 -2.4259 H 1 0.0000 21 H2 1.5685 -5.2263 -0.1059 H 1 0.0000 22 H3 2.0693 -4.1964 2.0895 H 1 0.0000 23 H4 -0.1803 -1.5123 -1.4227 H 1 0.0000 24 H5 4.7867 -2.4406 -3.9941 H 1 0.0000 25 H6 3.9548 -2.4867 -6.9304 H 1 0.0000 26 H7 5.2815 -1.5198 -6.2425 H 1 0.0000 27 H8 3.5991 -1.1829 -5.7708 H 1 0.0000 28 H9 5.0748 -4.5790 -6.1517 H 1 0.0000 29 H10 5.5179 -4.7674 -4.4382 H 1 0.0000 30 H11 6.4026 -3.6130 -5.4637 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 3 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 12 14 1 16 11 15 1 17 2 16 2 18 1 17 1 19 17 18 1 20 17 19 1 21 7 20 1 22 9 21 1 23 10 22 1 24 13 23 1 25 17 24 1 26 18 25 1 27 18 26 1 28 18 27 1 29 19 28 1 30 19 29 1 31 19 30 1 @MOLECULE Chembridge-5874226_1_3 30 31 0 0 0 SMALL NO_CHARGES VDW energy = -0.461050 @ATOM 1 N1 3.1394 -3.5530 -4.6153 N.am 1 0.0000 2 C1 2.5997 -3.3935 -3.3405 C.2 1 0.0000 3 C2 1.2329 -4.0243 -3.2978 C.2 1 0.0000 4 S1 0.8686 -4.7421 -4.8218 S.3 1 0.0000 5 C3 2.3930 -4.2674 -5.5257 C.2 1 0.0000 6 S2 2.8597 -4.4929 -6.7070 S.2 1 0.0000 7 C4 0.3231 -4.0884 -2.2755 C.2 1 0.0000 8 C5 0.6410 -3.4630 -0.9470 C.ar 1 0.0000 9 C6 1.2537 -4.2106 0.0953 C.ar 1 0.0000 10 C7 1.5386 -3.6293 1.3363 C.ar 1 0.0000 11 C8 1.2258 -2.2887 1.5743 C.ar 1 0.0000 12 C9 0.6291 -1.5302 0.5606 C.ar 1 0.0000 13 C10 0.3425 -2.0995 -0.6811 C.ar 1 0.0000 14 Cl1 0.2477 0.1120 0.8477 Cl 1 0.0000 15 Cl2 1.5624 -1.5656 3.0872 Cl 1 0.0000 16 O1 3.0788 -2.8489 -2.3596 O.2 1 0.0000 17 C11 4.4330 -2.9610 -4.8840 C.3 1 0.0000 18 C12 4.3126 -1.9811 -6.0534 C.3 1 0.0000 19 C13 5.4336 -4.0614 -5.2418 C.3 1 0.0000 20 H1 -0.6311 -4.5933 -2.4259 H 1 0.0000 21 H2 1.5014 -5.2476 -0.0798 H 1 0.0000 22 H3 2.0020 -4.2170 2.1153 H 1 0.0000 23 H4 -0.1126 -1.4916 -1.4486 H 1 0.0000 24 H5 4.7802 -2.4286 -3.9986 H 1 0.0000 25 H6 3.9654 -2.5135 -6.9388 H 1 0.0000 26 H7 5.2856 -1.5347 -6.2555 H 1 0.0000 27 H8 3.5997 -1.1963 -5.7977 H 1 0.0000 28 H9 5.0861 -4.5930 -6.1277 H 1 0.0000 29 H10 5.5199 -4.7588 -4.4095 H 1 0.0000 30 H11 6.4075 -3.6150 -5.4443 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 3 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 12 14 1 16 11 15 1 17 2 16 2 18 1 17 1 19 17 18 1 20 17 19 1 21 7 20 1 22 9 21 1 23 10 22 1 24 13 23 1 25 17 24 1 26 18 25 1 27 18 26 1 28 18 27 1 29 19 28 1 30 19 29 1 31 19 30 1 @MOLECULE Chembridge-5874226_1_4 30 31 0 0 0 SMALL NO_CHARGES VDW energy = -0.383685 @ATOM 1 N1 3.1394 -3.5530 -4.6153 N.am 1 0.0000 2 C1 2.5997 -3.3935 -3.3405 C.2 1 0.0000 3 C2 1.2329 -4.0243 -3.2978 C.2 1 0.0000 4 S1 0.8686 -4.7421 -4.8218 S.3 1 0.0000 5 C3 2.3930 -4.2674 -5.5257 C.2 1 0.0000 6 S2 2.8597 -4.4929 -6.7070 S.2 1 0.0000 7 C4 0.3231 -4.0884 -2.2755 C.2 1 0.0000 8 C5 0.6410 -3.4630 -0.9470 C.ar 1 0.0000 9 C6 1.3290 -4.1856 0.0656 C.ar 1 0.0000 10 C7 1.6140 -3.6050 1.3068 C.ar 1 0.0000 11 C8 1.2266 -2.2898 1.5747 C.ar 1 0.0000 12 C9 0.5547 -1.5558 0.5904 C.ar 1 0.0000 13 C10 0.2672 -2.1244 -0.6513 C.ar 1 0.0000 14 Cl1 0.0817 0.0556 0.9139 Cl 1 0.0000 15 Cl2 1.5626 -1.5683 3.0884 Cl 1 0.0000 16 O1 3.0788 -2.8489 -2.3596 O.2 1 0.0000 17 C11 4.4330 -2.9610 -4.8840 C.3 1 0.0000 18 C12 4.3040 -1.9498 -6.0255 C.3 1 0.0000 19 C13 5.4230 -4.0569 -5.2830 C.3 1 0.0000 20 H1 -0.6311 -4.5933 -2.4259 H 1 0.0000 21 H2 1.6346 -5.2028 -0.1328 H 1 0.0000 22 H3 2.1355 -4.1736 2.0630 H 1 0.0000 23 H4 -0.2468 -1.5352 -1.3960 H 1 0.0000 24 H5 4.7939 -2.4541 -3.9891 H 1 0.0000 25 H6 3.9432 -2.4566 -6.9204 H 1 0.0000 26 H7 5.2770 -1.5033 -6.2276 H 1 0.0000 27 H8 3.5987 -1.1683 -5.7404 H 1 0.0000 28 H9 5.0618 -4.5629 -6.1784 H 1 0.0000 29 H10 5.5154 -4.7766 -4.4706 H 1 0.0000 30 H11 6.3969 -3.6104 -5.4855 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 3 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 12 14 1 16 11 15 1 17 2 16 2 18 1 17 1 19 17 18 1 20 17 19 1 21 7 20 1 22 9 21 1 23 10 22 1 24 13 23 1 25 17 24 1 26 18 25 1 27 18 26 1 28 18 27 1 29 19 28 1 30 19 29 1 31 19 30 1 @MOLECULE Chembridge-5874226_1_5 30 31 0 0 0 SMALL NO_CHARGES VDW energy = -0.339065 @ATOM 1 N1 3.1394 -3.5530 -4.6153 N.am 1 0.0000 2 C1 2.5997 -3.3935 -3.3405 C.2 1 0.0000 3 C2 1.2329 -4.0243 -3.2978 C.2 1 0.0000 4 S1 0.8686 -4.7421 -4.8218 S.3 1 0.0000 5 C3 2.3930 -4.2674 -5.5257 C.2 1 0.0000 6 S2 2.8597 -4.4929 -6.7070 S.2 1 0.0000 7 C4 0.3231 -4.0884 -2.2755 C.2 1 0.0000 8 C5 0.6410 -3.4630 -0.9470 C.ar 1 0.0000 9 C6 0.2478 -2.1312 -0.6428 C.ar 1 0.0000 10 C7 0.5550 -1.5464 0.5912 C.ar 1 0.0000 11 C8 1.2579 -2.2698 1.5577 C.ar 1 0.0000 12 C9 1.6489 -3.5856 1.2840 C.ar 1 0.0000 13 C10 1.3461 -4.1789 0.0576 C.ar 1 0.0000 14 Cl1 2.5069 -4.4749 2.4663 Cl 1 0.0000 15 Cl2 1.6456 -1.5673 3.0681 Cl 1 0.0000 16 O1 3.0788 -2.8489 -2.3596 O.2 1 0.0000 17 C11 4.4330 -2.9610 -4.8840 C.3 1 0.0000 18 C12 4.3026 -1.9443 -6.0205 C.3 1 0.0000 19 C13 5.4211 -4.0559 -5.2903 C.3 1 0.0000 20 H1 -0.6311 -4.5933 -2.4259 H 1 0.0000 21 H2 -0.2981 -1.5643 -1.3831 H 1 0.0000 22 H3 0.2487 -0.5317 0.8001 H 1 0.0000 23 H4 1.6538 -5.1973 -0.1269 H 1 0.0000 24 H5 4.7963 -2.4587 -3.9876 H 1 0.0000 25 H6 3.9393 -2.4466 -6.9169 H 1 0.0000 26 H7 5.2756 -1.4979 -6.2225 H 1 0.0000 27 H8 3.5987 -1.1635 -5.7302 H 1 0.0000 28 H9 5.0575 -4.5574 -6.1872 H 1 0.0000 29 H10 5.5145 -4.7795 -4.4814 H 1 0.0000 30 H11 6.3950 -3.6095 -5.4927 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 3 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 12 14 1 16 11 15 1 17 2 16 2 18 1 17 1 19 17 18 1 20 17 19 1 21 7 20 1 22 9 21 1 23 10 22 1 24 13 23 1 25 17 24 1 26 18 25 1 27 18 26 1 28 18 27 1 29 19 28 1 30 19 29 1 31 19 30 1 @MOLECULE Chembridge-5874226_1_6 30 31 0 0 0 SMALL NO_CHARGES VDW energy = -0.287114 @ATOM 1 N1 3.1394 -3.5530 -4.6153 N.am 1 0.0000 2 C1 2.5997 -3.3935 -3.3405 C.2 1 0.0000 3 C2 1.2329 -4.0243 -3.2978 C.2 1 0.0000 4 S1 0.8686 -4.7421 -4.8218 S.3 1 0.0000 5 C3 2.3930 -4.2674 -5.5257 C.2 1 0.0000 6 S2 2.8597 -4.4929 -6.7070 S.2 1 0.0000 7 C4 0.3231 -4.0884 -2.2755 C.2 1 0.0000 8 C5 0.6410 -3.4630 -0.9470 C.ar 1 0.0000 9 C6 1.2727 -4.2049 0.0881 C.ar 1 0.0000 10 C7 1.5576 -3.6237 1.3291 C.ar 1 0.0000 11 C8 1.2260 -2.2890 1.5744 C.ar 1 0.0000 12 C9 0.6103 -1.5361 0.5679 C.ar 1 0.0000 13 C10 0.3235 -2.1053 -0.6738 C.ar 1 0.0000 14 Cl1 0.2057 0.0990 0.8639 Cl 1 0.0000 15 Cl2 1.5624 -1.5663 3.0875 Cl 1 0.0000 16 O1 3.0788 -2.8489 -2.3596 O.2 1 0.0000 17 C11 4.4330 -2.9610 -4.8840 C.3 1 0.0000 18 C12 4.3195 -2.0055 -6.0741 C.3 1 0.0000 19 C13 5.4415 -4.0641 -5.2102 C.3 1 0.0000 20 H1 -0.6311 -4.5933 -2.4259 H 1 0.0000 21 H2 1.5351 -5.2373 -0.0928 H 1 0.0000 22 H3 2.0358 -4.2070 2.1025 H 1 0.0000 23 H4 -0.1466 -1.5016 -1.4358 H 1 0.0000 24 H5 4.7698 -2.4093 -4.0064 H 1 0.0000 25 H6 3.9827 -2.5572 -6.9517 H 1 0.0000 26 H7 5.2924 -1.5591 -6.2762 H 1 0.0000 27 H8 3.6010 -1.2188 -5.8409 H 1 0.0000 28 H9 5.1044 -4.6150 -6.0883 H 1 0.0000 29 H10 5.5228 -4.7441 -4.3631 H 1 0.0000 30 H11 6.4154 -3.6177 -5.4127 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 3 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 12 14 1 16 11 15 1 17 2 16 2 18 1 17 1 19 17 18 1 20 17 19 1 21 7 20 1 22 9 21 1 23 10 22 1 24 13 23 1 25 17 24 1 26 18 25 1 27 18 26 1 28 18 27 1 29 19 28 1 30 19 29 1 31 19 30 1 @MOLECULE Ambinter-VGN040452_1_1 32 34 0 0 0 SMALL NO_CHARGES VDW energy = 65.521723 @ATOM 1 N1 -3.5190 -6.3023 1.0245 N.pl3 1 0.0000 2 C1 -4.5764 -6.2733 2.0532 C.3 1 0.0000 3 C2 -5.4006 -7.5592 1.9241 C.3 1 0.0000 4 C3 -4.6733 -8.2888 0.8443 C.ar 1 0.0000 5 C4 -3.6103 -7.5351 0.3435 C.ar 1 0.0000 6 C5 -2.8194 -8.0321 -0.6795 C.ar 1 0.0000 7 C6 -3.1076 -9.2999 -1.1958 C.ar 1 0.0000 8 C7 -4.1760 -10.0527 -0.6894 C.ar 1 0.0000 9 C8 -4.9704 -9.5468 0.3393 C.ar 1 0.0000 10 Cl1 -4.5098 -11.6007 -1.3346 Cl 1 0.0000 11 C9 -5.4770 -5.0560 1.8370 C.ar 1 0.0000 12 C10 -5.7911 -4.1682 2.9018 C.ar 1 0.0000 13 C11 -6.6253 -3.0618 2.7061 C.ar 1 0.0000 14 C12 -7.1675 -2.8048 1.4446 C.ar 1 0.0000 15 C13 -6.8679 -3.6601 0.3780 C.ar 1 0.0000 16 C14 -6.0362 -4.7648 0.5628 C.ar 1 0.0000 17 O1 -7.8980 -1.8448 1.2624 0.3 1 0.0000 18 C15 -8.2484 -1.9045 -0.1122 C.3 1 0.0000 19 F1 -6.9062 -2.2495 3.7230 F 1 0.0000 20 H1 -2.8704 -5.5420 0.8784 H 1 0.0000 21 H2 -4.1262 -6.2210 3.0445 H 1 0.0000 22 H3 -6.4283 -7.3428 1.6324 H 1 0.0000 23 H4 -5.3983 -8.1258 2.8553 H 1 0.0000 24 H5 -1.9928 -7.4655 -1.0823 H 1 0.0000 25 H6 -2.5000 -9.7021 -1.9930 H 1 0.0000 26 H7 -5.8008 -10.1045 0.7466 H 1 0.0000 27 H8 -5.3735 -4.3578 3.8802 H 1 0.0000 28 H9 -7.2850 -3.4616 -0.5988 H 1 0.0000 29 H10 -5.8146 -5.4065 -0.2774 H 1 0.0000 30 H11 -8.9068 -1.0711 -0.3561 H 1 0.0000 31 H12 -8.7610 -2.8447 -0.3153 H 1 0.0000 32 H13 -7.3456 -1.8439 -0.7202 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 1 5 1 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 4 9 ar 11 8 10 1 12 2 11 1 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 11 16 ar 19 14 17 1 20 17 18 1 21 13 19 1 22 1 20 1 23 2 21 1 24 3 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 9 26 1 29 12 27 1 30 15 28 1 31 16 29 1 32 18 30 1 33 18 31 1 34 18 32 1 @MOLECULE Ambinter-VGN040452_1_2 32 34 0 0 0 SMALL NO_CHARGES VDW energy = 65.870920 @ATOM 1 N1 -3.5190 -6.3023 1.0245 N.pl3 1 0.0000 2 C1 -4.5764 -6.2733 2.0532 C.3 1 0.0000 3 C2 -5.4006 -7.5592 1.9241 C.3 1 0.0000 4 C3 -4.6733 -8.2888 0.8443 C.ar 1 0.0000 5 C4 -3.6103 -7.5351 0.3435 C.ar 1 0.0000 6 C5 -2.8194 -8.0321 -0.6795 C.ar 1 0.0000 7 C6 -3.1076 -9.2999 -1.1958 C.ar 1 0.0000 8 C7 -4.1760 -10.0527 -0.6894 C.ar 1 0.0000 9 C8 -4.9704 -9.5468 0.3393 C.ar 1 0.0000 10 Cl1 -4.5098 -11.6007 -1.3346 Cl 1 0.0000 11 C9 -5.4770 -5.0560 1.8370 C.ar 1 0.0000 12 C10 -6.0184 -4.7527 0.5581 C.ar 1 0.0000 13 C11 -6.8321 -3.6317 0.3585 C.ar 1 0.0000 14 C12 -7.1335 -2.7829 1.4262 C.ar 1 0.0000 15 C13 -6.6184 -3.0636 2.6969 C.ar 1 0.0000 16 C14 -5.8075 -4.1794 2.9063 C.ar 1 0.0000 17 O1 -7.8397 -1.8014 1.2638 0.3 1 0.0000 18 C15 -7.9243 -1.1930 2.5439 C.3 1 0.0000 19 F1 -7.3218 -3.3694 -0.8515 F 1 0.0000 20 H1 -2.8704 -5.5420 0.8784 H 1 0.0000 21 H2 -4.1262 -6.2210 3.0445 H 1 0.0000 22 H3 -6.4283 -7.3428 1.6324 H 1 0.0000 23 H4 -5.3983 -8.1258 2.8553 H 1 0.0000 24 H5 -1.9928 -7.4655 -1.0823 H 1 0.0000 25 H6 -2.5000 -9.7021 -1.9930 H 1 0.0000 26 H7 -5.8008 -10.1045 0.7466 H 1 0.0000 27 H8 -5.7929 -5.4057 -0.2727 H 1 0.0000 28 H9 -6.8522 -2.4090 3.5243 H 1 0.0000 29 H10 -5.4272 -4.3784 3.8975 H 1 0.0000 30 H11 -8.5454 -0.2997 2.4815 H 1 0.0000 31 H12 -6.9250 -0.9186 2.8818 H 1 0.0000 32 H13 -8.3674 -1.8945 3.2510 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 1 5 1 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 4 9 ar 11 8 10 1 12 2 11 1 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 11 16 ar 19 14 17 1 20 17 18 1 21 13 19 1 22 1 20 1 23 2 21 1 24 3 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 9 26 1 29 12 27 1 30 15 28 1 31 16 29 1 32 18 30 1 33 18 31 1 34 18 32 1 @MOLECULE Ambinter-VGN040452_1_3 32 34 0 0 0 SMALL NO_CHARGES VDW energy = 65.871422 @ATOM 1 N1 -3.5190 -6.3023 1.0245 N.pl3 1 0.0000 2 C1 -4.5764 -6.2733 2.0532 C.3 1 0.0000 3 C2 -5.4006 -7.5592 1.9241 C.3 1 0.0000 4 C3 -4.6733 -8.2888 0.8443 C.ar 1 0.0000 5 C4 -3.6103 -7.5351 0.3435 C.ar 1 0.0000 6 C5 -2.8194 -8.0321 -0.6795 C.ar 1 0.0000 7 C6 -3.1076 -9.2999 -1.1958 C.ar 1 0.0000 8 C7 -4.1760 -10.0527 -0.6894 C.ar 1 0.0000 9 C8 -4.9704 -9.5468 0.3393 C.ar 1 0.0000 10 Cl1 -4.5098 -11.6007 -1.3346 Cl 1 0.0000 11 C9 -5.4770 -5.0560 1.8370 C.ar 1 0.0000 12 C10 -6.0354 -4.7645 0.5627 C.ar 1 0.0000 13 C11 -6.8491 -3.6436 0.3629 C.ar 1 0.0000 14 C12 -7.1336 -2.7830 1.4259 C.ar 1 0.0000 15 C13 -6.6015 -3.0520 2.6921 C.ar 1 0.0000 16 C14 -5.7905 -4.1677 2.9017 C.ar 1 0.0000 17 O1 -7.8396 -1.8014 1.2632 0.3 1 0.0000 18 C15 -7.9049 -1.1797 2.5380 C.3 1 0.0000 19 F1 -7.3549 -3.3924 -0.8429 F 1 0.0000 20 H1 -2.8704 -5.5420 0.8784 H 1 0.0000 21 H2 -4.1262 -6.2210 3.0445 H 1 0.0000 22 H3 -6.4283 -7.3428 1.6324 H 1 0.0000 23 H4 -5.3983 -8.1258 2.8553 H 1 0.0000 24 H5 -1.9928 -7.4655 -1.0823 H 1 0.0000 25 H6 -2.5000 -9.7021 -1.9930 H 1 0.0000 26 H7 -5.8008 -10.1045 0.7466 H 1 0.0000 27 H8 -5.8230 -5.4265 -0.2644 H 1 0.0000 28 H9 -6.8222 -2.3884 3.5159 H 1 0.0000 29 H10 -5.3970 -4.3575 3.8896 H 1 0.0000 30 H11 -8.5247 -0.2856 2.4751 H 1 0.0000 31 H12 -6.9005 -0.9044 2.8592 H 1 0.0000 32 H13 -8.3398 -1.8728 3.2583 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 1 5 1 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 4 9 ar 11 8 10 1 12 2 11 1 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 11 16 ar 19 14 17 1 20 17 18 1 21 13 19 1 22 1 20 1 23 2 21 1 24 3 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 9 26 1 29 12 27 1 30 15 28 1 31 16 29 1 32 18 30 1 33 18 31 1 34 18 32 1 @MOLECULE Ambinter-VGN040452_1_4 32 34 0 0 0 SMALL NO_CHARGES VDW energy = 80.046648 @ATOM 1 N1 -3.5190 -6.3023 1.0245 N.pl3 1 0.0000 2 C1 -4.5764 -6.2733 2.0532 C.3 1 0.0000 3 C2 -5.4006 -7.5592 1.9241 C.3 1 0.0000 4 C3 -4.6733 -8.2888 0.8443 C.ar 1 0.0000 5 C4 -3.6103 -7.5351 0.3435 C.ar 1 0.0000 6 C5 -2.8194 -8.0321 -0.6795 C.ar 1 0.0000 7 C6 -3.1076 -9.2999 -1.1958 C.ar 1 0.0000 8 C7 -4.1760 -10.0527 -0.6894 C.ar 1 0.0000 9 C8 -4.9704 -9.5468 0.3393 C.ar 1 0.0000 10 Cl1 -4.5098 -11.6007 -1.3346 Cl 1 0.0000 11 C9 -5.4770 -5.0560 1.8370 C.ar 1 0.0000 12 C10 -6.0184 -4.7527 0.5581 C.ar 1 0.0000 13 C11 -6.8321 -3.6317 0.3585 C.ar 1 0.0000 14 C12 -7.1335 -2.7829 1.4262 C.ar 1 0.0000 15 C13 -6.6184 -3.0636 2.6969 C.ar 1 0.0000 16 C14 -5.8075 -4.1794 2.9063 C.ar 1 0.0000 17 O1 -7.8397 -1.8014 1.2638 0.3 1 0.0000 18 C15 -8.1812 -1.8176 -0.1142 C.3 1 0.0000 19 F1 -7.3218 -3.3694 -0.8515 F 1 0.0000 20 H1 -2.8704 -5.5420 0.8784 H 1 0.0000 21 H2 -4.1262 -6.2210 3.0445 H 1 0.0000 22 H3 -6.4283 -7.3428 1.6324 H 1 0.0000 23 H4 -5.3983 -8.1258 2.8553 H 1 0.0000 24 H5 -1.9928 -7.4655 -1.0823 H 1 0.0000 25 H6 -2.5000 -9.7021 -1.9930 H 1 0.0000 26 H7 -5.8008 -10.1045 0.7466 H 1 0.0000 27 H8 -5.7929 -5.4057 -0.2727 H 1 0.0000 28 H9 -6.8522 -2.4090 3.5243 H 1 0.0000 29 H10 -5.4272 -4.3784 3.8975 H 1 0.0000 30 H11 -8.8178 -0.9627 -0.3411 H 1 0.0000 31 H12 -8.7143 -2.7398 -0.3450 H 1 0.0000 32 H13 -7.2727 -1.7629 -0.7143 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 1 5 1 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 4 9 ar 11 8 10 1 12 2 11 1 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 11 16 ar 19 14 17 1 20 17 18 1 21 13 19 1 22 1 20 1 23 2 21 1 24 3 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 9 26 1 29 12 27 1 30 15 28 1 31 16 29 1 32 18 30 1 33 18 31 1 34 18 32 1 @MOLECULE Ambinter-VGN040452_1_5 32 34 0 0 0 SMALL NO_CHARGES VDW energy = 80.046648 @ATOM 1 N1 -3.5190 -6.3023 1.0245 N.pl3 1 0.0000 2 C1 -4.5764 -6.2733 2.0532 C.3 1 0.0000 3 C2 -5.4006 -7.5592 1.9241 C.3 1 0.0000 4 C3 -4.6733 -8.2888 0.8443 C.ar 1 0.0000 5 C4 -3.6103 -7.5351 0.3435 C.ar 1 0.0000 6 C5 -2.8194 -8.0321 -0.6795 C.ar 1 0.0000 7 C6 -3.1076 -9.2999 -1.1958 C.ar 1 0.0000 8 C7 -4.1760 -10.0527 -0.6894 C.ar 1 0.0000 9 C8 -4.9704 -9.5468 0.3393 C.ar 1 0.0000 10 Cl1 -4.5098 -11.6007 -1.3346 Cl 1 0.0000 11 C9 -5.4770 -5.0560 1.8370 C.ar 1 0.0000 12 C10 -6.0184 -4.7527 0.5581 C.ar 1 0.0000 13 C11 -6.8321 -3.6317 0.3585 C.ar 1 0.0000 14 C12 -7.1335 -2.7829 1.4262 C.ar 1 0.0000 15 C13 -6.6184 -3.0636 2.6969 C.ar 1 0.0000 16 C14 -5.8075 -4.1794 2.9063 C.ar 1 0.0000 17 O1 -7.8397 -1.8014 1.2638 0.3 1 0.0000 18 C15 -8.1812 -1.8176 -0.1142 C.3 1 0.0000 19 F1 -7.3218 -3.3694 -0.8515 F 1 0.0000 20 H1 -2.8704 -5.5420 0.8784 H 1 0.0000 21 H2 -4.1262 -6.2210 3.0445 H 1 0.0000 22 H3 -6.4283 -7.3428 1.6324 H 1 0.0000 23 H4 -5.3983 -8.1258 2.8553 H 1 0.0000 24 H5 -1.9928 -7.4655 -1.0823 H 1 0.0000 25 H6 -2.5000 -9.7021 -1.9930 H 1 0.0000 26 H7 -5.8008 -10.1045 0.7466 H 1 0.0000 27 H8 -5.7929 -5.4057 -0.2727 H 1 0.0000 28 H9 -6.8522 -2.4090 3.5243 H 1 0.0000 29 H10 -5.4272 -4.3784 3.8975 H 1 0.0000 30 H11 -8.8178 -0.9627 -0.3411 H 1 0.0000 31 H12 -8.7143 -2.7398 -0.3450 H 1 0.0000 32 H13 -7.2727 -1.7629 -0.7143 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 1 5 1 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 4 9 ar 11 8 10 1 12 2 11 1 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 11 16 ar 19 14 17 1 20 17 18 1 21 13 19 1 22 1 20 1 23 2 21 1 24 3 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 9 26 1 29 12 27 1 30 15 28 1 31 16 29 1 32 18 30 1 33 18 31 1 34 18 32 1 @MOLECULE Ambinter-VGN040452_1_6 32 34 0 0 0 SMALL NO_CHARGES VDW energy = 80.270714 @ATOM 1 N1 -3.5190 -6.3023 1.0245 N.pl3 1 0.0000 2 C1 -4.5764 -6.2733 2.0532 C.3 1 0.0000 3 C2 -5.4006 -7.5592 1.9241 C.3 1 0.0000 4 C3 -4.6733 -8.2888 0.8443 C.ar 1 0.0000 5 C4 -3.6103 -7.5351 0.3435 C.ar 1 0.0000 6 C5 -2.8194 -8.0321 -0.6795 C.ar 1 0.0000 7 C6 -3.1076 -9.2999 -1.1958 C.ar 1 0.0000 8 C7 -4.1760 -10.0527 -0.6894 C.ar 1 0.0000 9 C8 -4.9704 -9.5468 0.3393 C.ar 1 0.0000 10 Cl1 -4.5098 -11.6007 -1.3346 Cl 1 0.0000 11 C9 -5.4770 -5.0560 1.8370 C.ar 1 0.0000 12 C10 -5.7911 -4.1682 2.9018 C.ar 1 0.0000 13 C11 -6.6253 -3.0618 2.7061 C.ar 1 0.0000 14 C12 -7.1675 -2.8048 1.4446 C.ar 1 0.0000 15 C13 -6.8679 -3.6601 0.3780 C.ar 1 0.0000 16 C14 -6.0362 -4.7648 0.5628 C.ar 1 0.0000 17 O1 -7.8980 -1.8448 1.2624 0.3 1 0.0000 18 C15 -7.9883 -1.2058 2.5271 C.3 1 0.0000 19 F1 -6.9062 -2.2495 3.7230 F 1 0.0000 20 H1 -2.8704 -5.5420 0.8784 H 1 0.0000 21 H2 -4.1262 -6.2210 3.0445 H 1 0.0000 22 H3 -6.4283 -7.3428 1.6324 H 1 0.0000 23 H4 -5.3983 -8.1258 2.8553 H 1 0.0000 24 H5 -1.9928 -7.4655 -1.0823 H 1 0.0000 25 H6 -2.5000 -9.7021 -1.9930 H 1 0.0000 26 H7 -5.8008 -10.1045 0.7466 H 1 0.0000 27 H8 -5.3735 -4.3578 3.8802 H 1 0.0000 28 H9 -7.2850 -3.4616 -0.5988 H 1 0.0000 29 H10 -5.8146 -5.4065 -0.2774 H 1 0.0000 30 H11 -8.6309 -0.3294 2.4466 H 1 0.0000 31 H12 -6.9936 -0.8993 2.8505 H 1 0.0000 32 H13 -8.4097 -1.8991 3.2552 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 1 5 1 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 4 9 ar 11 8 10 1 12 2 11 1 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 11 16 ar 19 14 17 1 20 17 18 1 21 13 19 1 22 1 20 1 23 2 21 1 24 3 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 9 26 1 29 12 27 1 30 15 28 1 31 16 29 1 32 18 30 1 33 18 31 1 34 18 32 1 @MOLECULE Ambinter-0105020080_1_1 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 21.582423 @ATOM 1 N1 3.1394 -3.5530 -4.6153 N.am 1 0.0000 2 C1 2.3930 -4.2674 -5.5257 C.2 1 0.0000 3 S1 0.8686 -4.7421 -4.8218 S.3 1 0.0000 4 C2 1.2329 -4.0243 -3.2978 C.2 1 0.0000 5 C3 2.5997 -3.3935 -3.3405 C.2 1 0.0000 6 O1 3.1543 -2.8301 -2.4113 O.2 1 0.0000 7 C4 0.4871 -3.9660 -2.1501 C.2 1 0.0000 8 C5 -0.8760 -4.5950 -2.1070 C.ar 1 0.0000 9 C6 -1.0562 -5.9425 -1.6922 C.ar 1 0.0000 10 C7 -2.3245 -6.5326 -1.6642 C.ar 1 0.0000 11 C8 -3.4510 -5.7975 -2.0437 C.ar 1 0.0000 12 C9 -3.3000 -4.4665 -2.4488 C.ar 1 0.0000 13 C10 -2.0391 -3.8690 -2.4795 C.ar 1 0.0000 14 Cl1 -5.0082 -6.5045 -2.0192 Cl 1 0.0000 15 O2 2.6577 -4.5794 -6.6750 O.2 1 0.0000 16 C11 4.4170 -3.0270 -5.0480 C.3 1 0.0000 17 C12 4.2111 -1.6976 -5.7160 C.2 1 0.0000 18 N2 5.2350 -1.0387 -6.1875 N.am 1 0.0000 19 N3 6.0809 -1.6367 -7.0826 N.pl3 1 0.0000 20 C13 7.4149 -0.8974 -7.0658 C.3 1 0.0000 21 C14 8.3265 -1.4615 -8.1652 C.3 1 0.0000 22 N4 7.6727 -1.4008 -9.4738 N.4 1 0.0000 23 C15 6.4093 -2.1436 -9.5291 C.3 1 0.0000 24 C16 5.4245 -1.6221 -8.4614 C.3 1 0.0000 25 C17 7.4007 -0.0033 -9.7907 C.3 1 0.0000 26 O3 3.0796 -1.2292 -5.8195 O.2 1 0.0000 27 H1 0.8830 -3.4630 -1.2678 H 1 0.0000 28 H2 -0.1919 -6.5169 -1.3932 H 1 0.0000 29 H3 -2.4371 -7.5590 -1.3484 H 1 0.0000 30 H4 -4.1691 -3.8967 -2.7407 H 1 0.0000 31 H5 -1.9493 -2.8394 -2.7916 H 1 0.0000 32 H6 4.8749 -3.7210 -5.7537 H 1 0.0000 33 H7 5.0705 -2.9022 -4.1850 H 1 0.0000 34 H8 5.4041 -0.0780 -5.8888 H 1 0.0000 35 H9 7.8912 -1.0317 -6.0940 H 1 0.0000 36 H10 7.2440 0.1655 -7.2428 H 1 0.0000 37 H11 8.5630 -2.5004 -7.9337 H 1 0.0000 38 H12 9.2469 -0.8768 -8.1998 H 1 0.0000 39 H13 8.3083 -1.7901 -10.1714 H 1 0.0000 40 H14 6.6073 -3.2002 -9.3494 H 1 0.0000 41 H15 5.9640 -2.0205 -10.5169 H 1 0.0000 42 H16 4.5417 -2.2601 -8.4449 H 1 0.0000 43 H17 5.1319 -0.6011 -8.7091 H 1 0.0000 44 H18 6.9137 0.0604 -10.7622 H 1 0.0000 45 H19 8.3381 0.5516 -9.8169 H 1 0.0000 46 H20 6.7485 0.4207 -9.0276 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_1_2 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 22.651775 @ATOM 1 N1 3.1394 -3.5530 -4.6153 N.am 1 0.0000 2 C1 2.3930 -4.2674 -5.5257 C.2 1 0.0000 3 S1 0.8686 -4.7421 -4.8218 S.3 1 0.0000 4 C2 1.2329 -4.0243 -3.2978 C.2 1 0.0000 5 C3 2.5997 -3.3935 -3.3405 C.2 1 0.0000 6 O1 3.1543 -2.8301 -2.4113 O.2 1 0.0000 7 C4 0.4871 -3.9660 -2.1501 C.2 1 0.0000 8 C5 -0.8760 -4.5950 -2.1070 C.ar 1 0.0000 9 C6 -1.9577 -4.0692 -2.8644 C.ar 1 0.0000 10 C7 -3.2308 -4.6475 -2.8146 C.ar 1 0.0000 11 C8 -3.4634 -5.7686 -2.0131 C.ar 1 0.0000 12 C9 -2.4122 -6.3091 -1.2638 C.ar 1 0.0000 13 C10 -1.1388 -5.7396 -1.3074 C.ar 1 0.0000 14 Cl1 -5.0143 -6.4855 -1.9373 Cl 1 0.0000 15 O2 2.6577 -4.5794 -6.6750 O.2 1 0.0000 16 C11 4.4170 -3.0270 -5.0480 C.3 1 0.0000 17 C12 5.4833 -4.0632 -4.8353 C.2 1 0.0000 18 N2 6.7212 -3.8012 -5.1574 N.am 1 0.0000 19 N3 7.0441 -3.5104 -6.4557 N.pl3 1 0.0000 20 C13 7.1958 -4.8171 -7.2278 C.3 1 0.0000 21 C14 7.6987 -4.5174 -8.6473 C.3 1 0.0000 22 N4 8.9411 -3.7435 -8.6132 N.4 1 0.0000 23 C15 8.8093 -2.4601 -7.9156 C.3 1 0.0000 24 C16 8.3230 -2.6759 -6.4668 C.3 1 0.0000 25 C17 9.9609 -4.5352 -7.9344 C.3 1 0.0000 26 O3 5.1919 -5.1577 -4.3582 O.2 1 0.0000 27 H1 0.8830 -3.4630 -1.2678 H 1 0.0000 28 H2 -1.7862 -3.2056 -3.4898 H 1 0.0000 29 H3 -4.0385 -4.2291 -3.3963 H 1 0.0000 30 H4 -2.5895 -7.1759 -0.6454 H 1 0.0000 31 H5 -0.3433 -6.1778 -0.7236 H 1 0.0000 32 H6 4.6570 -2.1347 -4.4687 H 1 0.0000 33 H7 4.3658 -2.7706 -6.1059 H 1 0.0000 34 H8 7.4476 -3.8130 -4.4411 H 1 0.0000 35 H9 6.2293 -5.3194 -7.2828 H 1 0.0000 36 H10 7.9114 -5.4615 -6.7151 H 1 0.0000 37 H11 6.9387 -3.9465 -9.1815 H 1 0.0000 38 H12 7.8803 -5.4591 -9.1672 H 1 0.0000 39 H13 9.2354 -3.5614 -9.5736 H 1 0.0000 40 H14 8.0903 -1.8364 -8.4465 H 1 0.0000 41 H15 9.7787 -1.9610 -7.8969 H 1 0.0000 42 H16 8.1239 -1.7086 -6.0070 H 1 0.0000 43 H17 9.0965 -3.1963 -5.9009 H 1 0.0000 44 H18 10.8929 -3.9737 -7.9000 H 1 0.0000 45 H19 10.1175 -5.4668 -8.4774 H 1 0.0000 46 H20 9.6313 -4.7568 -6.9196 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_1_3 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 22.681251 @ATOM 1 N1 3.1394 -3.5530 -4.6153 N.am 1 0.0000 2 C1 2.3930 -4.2674 -5.5257 C.2 1 0.0000 3 S1 0.8686 -4.7421 -4.8218 S.3 1 0.0000 4 C2 1.2329 -4.0243 -3.2978 C.2 1 0.0000 5 C3 2.5997 -3.3935 -3.3405 C.2 1 0.0000 6 O1 3.1543 -2.8301 -2.4113 O.2 1 0.0000 7 C4 0.4871 -3.9660 -2.1501 C.2 1 0.0000 8 C5 -0.8760 -4.5950 -2.1070 C.ar 1 0.0000 9 C6 -1.0422 -5.9841 -1.8558 C.ar 1 0.0000 10 C7 -2.3112 -6.5726 -1.8282 C.ar 1 0.0000 11 C8 -3.4522 -5.7951 -2.0453 C.ar 1 0.0000 12 C9 -3.3147 -4.4236 -2.2873 C.ar 1 0.0000 13 C10 -2.0531 -3.8274 -2.3162 C.ar 1 0.0000 14 Cl1 -5.0107 -6.4991 -2.0191 Cl 1 0.0000 15 O2 2.6577 -4.5794 -6.6750 O.2 1 0.0000 16 C11 4.4170 -3.0270 -5.0480 C.3 1 0.0000 17 C12 4.2201 -1.6651 -5.6500 C.2 1 0.0000 18 N2 5.2455 -1.0007 -6.1104 N.am 1 0.0000 19 N3 6.4152 -0.9679 -5.3998 N.pl3 1 0.0000 20 C13 6.4562 0.3188 -4.5819 C.3 1 0.0000 21 C14 7.8220 0.4430 -3.8912 C.3 1 0.0000 22 N4 8.9130 0.3671 -4.8646 N.4 1 0.0000 23 C15 8.9229 -0.8824 -5.6326 C.3 1 0.0000 24 C16 7.5844 -1.0744 -6.3765 C.3 1 0.0000 25 C17 8.7795 1.4808 -5.7970 C.3 1 0.0000 26 O3 3.0945 -1.1753 -5.7099 O.2 1 0.0000 27 H1 0.8830 -3.4630 -1.2678 H 1 0.0000 28 H2 -0.1664 -6.5919 -1.6827 H 1 0.0000 29 H3 -2.4132 -7.6307 -1.6385 H 1 0.0000 30 H4 -4.1948 -3.8212 -2.4536 H 1 0.0000 31 H5 -1.9737 -2.7666 -2.5006 H 1 0.0000 32 H6 4.8505 -3.6945 -5.7936 H 1 0.0000 33 H7 5.0885 -2.9523 -4.1930 H 1 0.0000 34 H8 5.1746 -0.5064 -7.0000 H 1 0.0000 35 H9 5.6684 0.2940 -3.8281 H 1 0.0000 36 H10 6.3012 1.1741 -5.2412 H 1 0.0000 37 H11 7.9317 -0.3675 -3.1702 H 1 0.0000 38 H12 7.8735 1.4017 -3.3731 H 1 0.0000 39 H13 9.7992 0.4469 -4.3643 H 1 0.0000 40 H14 9.0788 -1.7194 -4.9521 H 1 0.0000 41 H15 9.7348 -0.8497 -6.3599 H 1 0.0000 42 H16 7.5717 -2.0578 -6.8449 H 1 0.0000 43 H17 7.4840 -0.3044 -7.1422 H 1 0.0000 44 H18 9.5841 1.4396 -6.5291 H 1 0.0000 45 H19 8.8345 2.4210 -5.2490 H 1 0.0000 46 H20 7.8189 1.4130 -6.3070 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_1_4 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 22.932420 @ATOM 1 N1 3.1394 -3.5530 -4.6153 N.am 1 0.0000 2 C1 2.3930 -4.2674 -5.5257 C.2 1 0.0000 3 S1 0.8686 -4.7421 -4.8218 S.3 1 0.0000 4 C2 1.2329 -4.0243 -3.2978 C.2 1 0.0000 5 C3 2.5997 -3.3935 -3.3405 C.2 1 0.0000 6 O1 3.1543 -2.8301 -2.4113 O.2 1 0.0000 7 C4 0.4871 -3.9660 -2.1501 C.2 1 0.0000 8 C5 -0.8760 -4.5950 -2.1070 C.ar 1 0.0000 9 C6 -1.1125 -5.8000 -1.3912 C.ar 1 0.0000 10 C7 -2.3794 -6.3929 -1.3615 C.ar 1 0.0000 11 C8 -3.4490 -5.8016 -2.0394 C.ar 1 0.0000 12 C9 -3.2427 -4.6108 -2.7452 C.ar 1 0.0000 13 C10 -1.9828 -4.0115 -2.7801 C.ar 1 0.0000 14 Cl1 -5.0032 -6.5151 -2.0169 Cl 1 0.0000 15 O2 2.6577 -4.5794 -6.6750 O.2 1 0.0000 16 C11 4.4170 -3.0270 -5.0480 C.3 1 0.0000 17 C12 4.2169 -1.6756 -5.6722 C.2 1 0.0000 18 N2 5.2418 -1.0130 -6.1363 N.am 1 0.0000 19 N3 6.4000 -0.9460 -5.4094 N.pl3 1 0.0000 20 C13 6.3475 0.2890 -4.5159 C.3 1 0.0000 21 C14 7.6954 0.4612 -3.8009 C.3 1 0.0000 22 N4 8.7981 0.5161 -4.7625 N.4 1 0.0000 23 C15 8.8985 -0.6814 -5.6032 C.3 1 0.0000 24 C16 7.5828 -0.9161 -6.3750 C.3 1 0.0000 25 C17 8.5995 1.6728 -5.6286 C.3 1 0.0000 26 O3 3.0892 -1.1927 -5.7467 O.2 1 0.0000 27 H1 0.8830 -3.4630 -1.2678 H 1 0.0000 28 H2 -0.2928 -6.2617 -0.8608 H 1 0.0000 29 H3 -2.5350 -7.3102 -0.8136 H 1 0.0000 30 H4 -4.0680 -4.1517 -3.2680 H 1 0.0000 31 H5 -1.8503 -3.0907 -3.3280 H 1 0.0000 32 H6 4.8587 -3.7036 -5.7805 H 1 0.0000 33 H7 5.0826 -2.9356 -4.1901 H 1 0.0000 34 H8 5.1791 -0.5455 -7.0409 H 1 0.0000 35 H9 5.5560 0.1670 -3.7756 H 1 0.0000 36 H10 6.1420 1.1704 -5.1253 H 1 0.0000 37 H11 7.8521 -0.3823 -3.1280 H 1 0.0000 38 H12 7.6781 1.3882 -3.2261 H 1 0.0000 39 H13 9.6723 0.6239 -4.2464 H 1 0.0000 40 H14 9.1034 -1.5458 -4.9717 H 1 0.0000 41 H15 9.7132 -0.5515 -6.3164 H 1 0.0000 42 H16 7.6400 -1.8682 -6.9013 H 1 0.0000 43 H17 7.4385 -0.1097 -7.0948 H 1 0.0000 44 H18 9.4119 1.7289 -6.3511 H 1 0.0000 45 H19 8.5866 2.5798 -5.0249 H 1 0.0000 46 H20 7.6504 1.5726 -6.1546 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_1_5 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 23.199661 @ATOM 1 N1 3.1394 -3.5530 -4.6153 N.am 1 0.0000 2 C1 2.3930 -4.2674 -5.5257 C.2 1 0.0000 3 S1 0.8686 -4.7421 -4.8218 S.3 1 0.0000 4 C2 1.2329 -4.0243 -3.2978 C.2 1 0.0000 5 C3 2.5997 -3.3935 -3.3405 C.2 1 0.0000 6 O1 3.1543 -2.8301 -2.4113 O.2 1 0.0000 7 C4 0.4871 -3.9660 -2.1501 C.2 1 0.0000 8 C5 -0.8760 -4.5950 -2.1070 C.ar 1 0.0000 9 C6 -1.9469 -4.0948 -2.8964 C.ar 1 0.0000 10 C7 -3.2201 -4.6728 -2.8469 C.ar 1 0.0000 11 C8 -3.4636 -5.7682 -2.0137 C.ar 1 0.0000 12 C9 -2.4231 -6.2834 -1.2324 C.ar 1 0.0000 13 C10 -1.1495 -5.7141 -1.2755 C.ar 1 0.0000 14 Cl1 -5.0149 -6.4843 -1.9380 Cl 1 0.0000 15 O2 2.6577 -4.5794 -6.6750 O.2 1 0.0000 16 C11 4.4170 -3.0270 -5.0480 C.3 1 0.0000 17 C12 4.2169 -1.6756 -5.6722 C.2 1 0.0000 18 N2 5.2418 -1.0130 -6.1363 N.am 1 0.0000 19 N3 6.2957 -0.7179 -5.3139 N.pl3 1 0.0000 20 C13 5.9712 0.5547 -4.5383 C.3 1 0.0000 21 C14 7.1977 0.9818 -3.7191 C.3 1 0.0000 22 N4 8.3749 1.1368 -4.5758 N.4 1 0.0000 23 C15 8.7356 -0.0878 -5.2978 C.3 1 0.0000 24 C16 7.5558 -0.5756 -6.1649 C.3 1 0.0000 25 C17 8.1015 2.1850 -5.5525 C.3 1 0.0000 26 O3 3.0892 -1.1927 -5.7467 O.2 1 0.0000 27 H1 0.8830 -3.4630 -1.2678 H 1 0.0000 28 H2 -1.7670 -3.2513 -3.5463 H 1 0.0000 29 H3 -4.0196 -4.2740 -3.4533 H 1 0.0000 30 H4 -2.6088 -7.1305 -0.5896 H 1 0.0000 31 H5 -0.3624 -6.1326 -0.6665 H 1 0.0000 32 H6 4.8587 -3.7036 -5.7805 H 1 0.0000 33 H7 5.0826 -2.9356 -4.1901 H 1 0.0000 34 H8 5.2568 -0.7156 -7.1120 H 1 0.0000 35 H9 5.1331 0.3656 -3.8666 H 1 0.0000 36 H10 5.7043 1.3487 -5.2373 H 1 0.0000 37 H11 7.4045 0.2222 -2.9648 H 1 0.0000 38 H12 6.9859 1.9336 -3.2300 H 1 0.0000 39 H13 9.1655 1.4137 -3.9923 H 1 0.0000 40 H14 8.9972 -0.8635 -4.5783 H 1 0.0000 41 H15 9.5926 0.1146 -5.9411 H 1 0.0000 42 H16 7.8055 -1.5425 -6.6001 H 1 0.0000 43 H17 7.3715 0.1461 -6.9616 H 1 0.0000 44 H18 8.9679 2.3136 -6.1990 H 1 0.0000 45 H19 7.8938 3.1198 -5.0327 H 1 0.0000 46 H20 7.2371 1.9034 -6.1535 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_1_6 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 24.236775 @ATOM 1 N1 3.1394 -3.5530 -4.6153 N.am 1 0.0000 2 C1 2.3930 -4.2674 -5.5257 C.2 1 0.0000 3 S1 0.8686 -4.7421 -4.8218 S.3 1 0.0000 4 C2 1.2329 -4.0243 -3.2978 C.2 1 0.0000 5 C3 2.5997 -3.3935 -3.3405 C.2 1 0.0000 6 O1 3.1543 -2.8301 -2.4113 O.2 1 0.0000 7 C4 0.4871 -3.9660 -2.1501 C.2 1 0.0000 8 C5 -0.8760 -4.5950 -2.1070 C.ar 1 0.0000 9 C6 -1.0389 -5.9970 -1.9394 C.ar 1 0.0000 10 C7 -2.3083 -6.5847 -1.9120 C.ar 1 0.0000 11 C8 -3.4528 -5.7938 -2.0460 C.ar 1 0.0000 12 C9 -3.3184 -4.4099 -2.2047 C.ar 1 0.0000 13 C10 -2.0564 -3.8144 -2.2326 C.ar 1 0.0000 14 Cl1 -5.0119 -6.4964 -2.0187 Cl 1 0.0000 15 O2 2.6577 -4.5794 -6.6750 O.2 1 0.0000 16 C11 4.4170 -3.0270 -5.0480 C.3 1 0.0000 17 C12 5.4393 -4.1274 -5.0434 C.2 1 0.0000 18 N2 5.0969 -5.3346 -4.6824 N.am 1 0.0000 19 N3 4.7355 -5.5850 -3.3859 N.pl3 1 0.0000 20 C13 5.9151 -5.2577 -2.4761 C.3 1 0.0000 21 C14 5.5794 -5.6682 -1.0350 C.3 1 0.0000 22 N4 5.1974 -7.0799 -0.9653 N.4 1 0.0000 23 C15 4.0354 -7.4110 -1.7967 C.3 1 0.0000 24 C16 4.3000 -7.0443 -3.2723 C.3 1 0.0000 25 C17 6.3278 -7.8876 -1.4094 C.3 1 0.0000 26 O3 6.5980 -3.8928 -5.3793 O.2 1 0.0000 27 H1 0.8830 -3.4630 -1.2678 H 1 0.0000 28 H2 -0.1602 -6.6155 -1.8309 H 1 0.0000 29 H3 -2.4078 -7.6526 -1.7867 H 1 0.0000 30 H4 -4.2013 -3.7972 -2.3066 H 1 0.0000 31 H5 -1.9793 -2.7441 -2.3517 H 1 0.0000 32 H6 4.7326 -2.2352 -4.3676 H 1 0.0000 33 H7 4.3223 -2.6238 -6.0559 H 1 0.0000 34 H8 5.0986 -6.0909 -5.3670 H 1 0.0000 35 H9 6.1137 -4.1860 -2.5120 H 1 0.0000 36 H10 6.7978 -5.8022 -2.8148 H 1 0.0000 37 H11 4.7514 -5.0576 -0.6743 H 1 0.0000 38 H12 6.4549 -5.5051 -0.4048 H 1 0.0000 39 H13 4.9771 -7.3080 0.0050 H 1 0.0000 40 H14 3.1691 -6.8552 -1.4384 H 1 0.0000 41 H15 3.8358 -8.4807 -1.7242 H 1 0.0000 42 H16 3.3873 -7.1919 -3.8483 H 1 0.0000 43 H17 5.0882 -7.6862 -3.6673 H 1 0.0000 44 H18 6.0606 -8.9420 -1.3640 H 1 0.0000 45 H19 7.1836 -7.7012 -0.7612 H 1 0.0000 46 H20 6.5833 -7.6204 -2.4346 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_1_7 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 25.361279 @ATOM 1 N1 3.1394 -3.5530 -4.6153 N.am 1 0.0000 2 C1 2.3930 -4.2674 -5.5257 C.2 1 0.0000 3 S1 0.8686 -4.7421 -4.8218 S.3 1 0.0000 4 C2 1.2329 -4.0243 -3.2978 C.2 1 0.0000 5 C3 2.5997 -3.3935 -3.3405 C.2 1 0.0000 6 O1 3.1543 -2.8301 -2.4113 O.2 1 0.0000 7 C4 0.4871 -3.9660 -2.1501 C.2 1 0.0000 8 C5 -0.8760 -4.5950 -2.1070 C.ar 1 0.0000 9 C6 -1.2024 -5.5881 -1.1439 C.ar 1 0.0000 10 C7 -2.4682 -6.1833 -1.1117 C.ar 1 0.0000 11 C8 -3.4476 -5.8044 -2.0341 C.ar 1 0.0000 12 C9 -3.1524 -4.8233 -2.9873 C.ar 1 0.0000 13 C10 -1.8929 -4.2233 -3.0270 C.ar 1 0.0000 14 Cl1 -4.9986 -6.5247 -2.0114 Cl 1 0.0000 15 O2 2.6577 -4.5794 -6.6750 O.2 1 0.0000 16 C11 4.4170 -3.0270 -5.0480 C.3 1 0.0000 17 C12 5.4530 -4.1127 -4.9850 C.2 1 0.0000 18 N2 5.1203 -5.3096 -4.5831 N.am 1 0.0000 19 N3 4.8603 -5.5395 -3.2588 N.pl3 1 0.0000 20 C13 6.1360 -5.2959 -2.4590 C.3 1 0.0000 21 C14 5.9037 -5.6879 -0.9927 C.3 1 0.0000 22 N4 5.4349 -7.0708 -0.8855 N.4 1 0.0000 23 C15 4.1834 -7.3197 -1.6086 C.3 1 0.0000 24 C16 4.3390 -6.9665 -3.1029 C.3 1 0.0000 25 C17 6.4638 -7.9515 -1.4270 C.3 1 0.0000 26 O3 6.6139 -3.8757 -5.3116 O.2 1 0.0000 27 H1 0.8830 -3.4630 -1.2678 H 1 0.0000 28 H2 -0.4533 -5.8841 -0.4246 H 1 0.0000 29 H3 -2.6928 -6.9381 -0.3730 H 1 0.0000 30 H4 -3.9080 -4.5281 -3.6995 H 1 0.0000 31 H5 -1.6912 -3.4657 -3.7692 H 1 0.0000 32 H6 4.7115 -2.2055 -4.3939 H 1 0.0000 33 H7 4.3334 -2.6640 -6.0721 H 1 0.0000 34 H8 5.0538 -6.0731 -5.2564 H 1 0.0000 35 H9 6.4026 -4.2399 -2.5154 H 1 0.0000 36 H10 6.9460 -5.8976 -2.8741 H 1 0.0000 37 H11 5.1545 -5.0240 -0.5608 H 1 0.0000 38 H12 6.8410 -5.5865 -0.4439 H 1 0.0000 39 H13 5.2874 -7.2868 0.1013 H 1 0.0000 40 H14 3.3922 -6.7078 -1.1755 H 1 0.0000 41 H15 3.9192 -8.3737 -1.5158 H 1 0.0000 42 H16 3.3705 -7.0500 -3.5944 H 1 0.0000 43 H17 5.0435 -7.6587 -3.5653 H 1 0.0000 44 H18 6.1310 -8.9855 -1.3551 H 1 0.0000 45 H19 7.3848 -7.8256 -0.8584 H 1 0.0000 46 H20 6.6439 -7.6985 -2.4715 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_1_8 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 25.373704 @ATOM 1 N1 3.1394 -3.5530 -4.6153 N.am 1 0.0000 2 C1 2.3930 -4.2674 -5.5257 C.2 1 0.0000 3 S1 0.8686 -4.7421 -4.8218 S.3 1 0.0000 4 C2 1.2329 -4.0243 -3.2978 C.2 1 0.0000 5 C3 2.5997 -3.3935 -3.3405 C.2 1 0.0000 6 O1 3.1543 -2.8301 -2.4113 O.2 1 0.0000 7 C4 0.4871 -3.9660 -2.1501 C.2 1 0.0000 8 C5 -0.8760 -4.5950 -2.1070 C.ar 1 0.0000 9 C6 -2.0363 -3.8739 -2.4993 C.ar 1 0.0000 10 C7 -3.3077 -4.4556 -2.4472 C.ar 1 0.0000 11 C8 -3.4610 -5.7734 -2.0075 C.ar 1 0.0000 12 C9 -2.3326 -6.5063 -1.6230 C.ar 1 0.0000 13 C10 -1.0602 -5.9349 -1.6721 C.ar 1 0.0000 14 Cl1 -5.0082 -6.4985 -1.9337 Cl 1 0.0000 15 O2 2.6577 -4.5794 -6.6750 O.2 1 0.0000 16 C11 4.4170 -3.0270 -5.0480 C.3 1 0.0000 17 C12 5.5168 -3.6559 -4.2413 C.2 1 0.0000 18 N2 6.7602 -3.3252 -4.4637 N.am 1 0.0000 19 N3 7.1935 -2.0585 -4.1776 N.pl3 1 0.0000 20 C13 8.5254 -1.8247 -4.8833 C.3 1 0.0000 21 C14 9.0978 -0.4646 -4.4589 C.3 1 0.0000 22 N4 9.2161 -0.3746 -3.0023 N.4 1 0.0000 23 C15 7.9395 -0.5500 -2.3019 C.3 1 0.0000 24 C16 7.3039 -1.9096 -2.6618 C.3 1 0.0000 25 C17 10.1377 -1.4099 -2.5482 C.3 1 0.0000 26 O3 5.2477 -4.4816 -3.3717 O.2 1 0.0000 27 H1 0.8830 -3.4630 -1.2678 H 1 0.0000 28 H2 -1.9270 -2.8564 -2.8444 H 1 0.0000 29 H3 -4.1756 -3.8876 -2.7473 H 1 0.0000 30 H4 -2.4487 -7.5248 -1.2847 H 1 0.0000 31 H5 -0.2048 -6.5226 -1.3743 H 1 0.0000 32 H6 4.4324 -1.9462 -4.9027 H 1 0.0000 33 H7 4.5657 -3.2539 -6.1034 H 1 0.0000 34 H8 7.4086 -4.0113 -4.8505 H 1 0.0000 35 H9 8.3696 -1.8330 -5.9627 H 1 0.0000 36 H10 9.2251 -2.6164 -4.6113 H 1 0.0000 37 H11 8.4353 0.3264 -4.8113 H 1 0.0000 38 H12 10.0856 -0.3389 -4.9045 H 1 0.0000 39 H13 9.5926 0.5439 -2.7644 H 1 0.0000 40 H14 7.2599 0.2517 -2.5906 H 1 0.0000 41 H15 8.1124 -0.5096 -1.2259 H 1 0.0000 42 H16 6.3088 -1.9684 -2.2224 H 1 0.0000 43 H17 7.9252 -2.7138 -2.2661 H 1 0.0000 44 H18 10.2375 -1.3574 -1.4654 H 1 0.0000 45 H19 11.1122 -1.2562 -3.0109 H 1 0.0000 46 H20 9.7510 -2.3886 -2.8315 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_1_9 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 25.466643 @ATOM 1 N1 3.1394 -3.5530 -4.6153 N.am 1 0.0000 2 C1 2.3930 -4.2674 -5.5257 C.2 1 0.0000 3 S1 0.8686 -4.7421 -4.8218 S.3 1 0.0000 4 C2 1.2329 -4.0243 -3.2978 C.2 1 0.0000 5 C3 2.5997 -3.3935 -3.3405 C.2 1 0.0000 6 O1 3.1543 -2.8301 -2.4113 O.2 1 0.0000 7 C4 0.4871 -3.9660 -2.1501 C.2 1 0.0000 8 C5 -0.8760 -4.5950 -2.1070 C.ar 1 0.0000 9 C6 -1.8859 -4.2369 -3.0408 C.ar 1 0.0000 10 C7 -3.1598 -4.8135 -2.9929 C.ar 1 0.0000 11 C8 -3.4644 -5.7667 -2.0172 C.ar 1 0.0000 12 C9 -2.4842 -6.1412 -1.0912 C.ar 1 0.0000 13 C10 -1.2105 -5.5721 -1.1313 C.ar 1 0.0000 14 Cl1 -5.0177 -6.4785 -1.9418 Cl 1 0.0000 15 O2 2.6577 -4.5794 -6.6750 O.2 1 0.0000 16 C11 4.4170 -3.0270 -5.0480 C.3 1 0.0000 17 C12 4.2999 -1.5461 -5.2698 C.2 1 0.0000 18 N2 5.3386 -0.8615 -5.6663 N.am 1 0.0000 19 N3 6.5116 -0.9282 -4.9634 N.pl3 1 0.0000 20 C13 6.4268 0.0256 -3.7762 C.3 1 0.0000 21 C14 7.7841 0.0730 -3.0598 C.3 1 0.0000 22 N4 8.8570 0.4339 -3.9883 N.4 1 0.0000 23 C15 8.9894 -0.4951 -5.1154 C.3 1 0.0000 24 C16 7.6656 -0.5864 -5.9035 C.3 1 0.0000 25 C17 8.5829 1.7652 -4.5173 C.3 1 0.0000 26 O3 3.2271 -0.9778 -5.0785 O.2 1 0.0000 27 H1 0.8830 -3.4630 -1.2678 H 1 0.0000 28 H2 -1.6583 -3.5042 -3.8009 H 1 0.0000 29 H3 -3.9125 -4.5237 -3.7109 H 1 0.0000 30 H4 -2.7171 -6.8785 -0.3379 H 1 0.0000 31 H5 -0.4703 -5.8810 -0.4086 H 1 0.0000 32 H6 4.7122 -3.5115 -5.9794 H 1 0.0000 33 H7 5.1686 -3.2212 -4.2833 H 1 0.0000 34 H8 5.2757 -0.2773 -6.5002 H 1 0.0000 35 H9 5.6618 -0.3261 -3.0831 H 1 0.0000 36 H10 6.1652 1.0240 -4.1297 H 1 0.0000 37 H11 7.9970 -0.9080 -2.6344 H 1 0.0000 38 H12 7.7399 0.8152 -2.2614 H 1 0.0000 39 H13 9.7389 0.4473 -3.4742 H 1 0.0000 40 H14 9.2503 -1.4830 -4.7361 H 1 0.0000 41 H15 9.7780 -0.1417 -5.7806 H 1 0.0000 42 H16 7.7520 -1.3634 -6.6622 H 1 0.0000 43 H17 7.4655 0.3719 -6.3841 H 1 0.0000 44 H18 9.3723 2.0498 -5.2108 H 1 0.0000 45 H19 8.5448 2.4808 -3.6964 H 1 0.0000 46 H20 7.6256 1.7580 -5.0379 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_1_10 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 25.468342 @ATOM 1 N1 3.1394 -3.5530 -4.6153 N.am 1 0.0000 2 C1 2.3930 -4.2674 -5.5257 C.2 1 0.0000 3 S1 0.8686 -4.7421 -4.8218 S.3 1 0.0000 4 C2 1.2329 -4.0243 -3.2978 C.2 1 0.0000 5 C3 2.5997 -3.3935 -3.3405 C.2 1 0.0000 6 O1 3.1543 -2.8301 -2.4113 O.2 1 0.0000 7 C4 0.4871 -3.9660 -2.1501 C.2 1 0.0000 8 C5 -0.8760 -4.5950 -2.1070 C.ar 1 0.0000 9 C6 -1.0619 -5.9773 -2.3807 C.ar 1 0.0000 10 C7 -2.3332 -6.5608 -2.3531 C.ar 1 0.0000 11 C8 -3.4562 -5.7866 -2.0477 C.ar 1 0.0000 12 C9 -3.2977 -4.4248 -1.7673 C.ar 1 0.0000 13 C10 -2.0335 -3.8339 -1.7918 C.ar 1 0.0000 14 Cl1 -5.0179 -6.4829 -2.0136 Cl 1 0.0000 15 O2 2.6577 -4.5794 -6.6750 O.2 1 0.0000 16 C11 4.4170 -3.0270 -5.0480 C.3 1 0.0000 17 C12 5.4556 -4.1094 -4.9734 C.2 1 0.0000 18 N2 5.1247 -5.3041 -4.5633 N.am 1 0.0000 19 N3 4.9411 -5.5431 -3.2278 N.pl3 1 0.0000 20 C13 6.2550 -5.2837 -2.4980 C.3 1 0.0000 21 C14 6.1092 -5.6850 -1.0230 C.3 1 0.0000 22 N4 5.6673 -7.0751 -0.8969 N.4 1 0.0000 23 C15 4.3819 -7.3397 -1.5516 C.3 1 0.0000 24 C16 4.4502 -6.9783 -3.0505 C.3 1 0.0000 25 C17 6.6778 -7.9381 -1.4981 C.3 1 0.0000 26 O3 6.6169 -3.8719 -5.2981 O.2 1 0.0000 27 H1 0.8830 -3.4630 -1.2678 H 1 0.0000 28 H2 -0.1994 -6.5842 -2.6135 H 1 0.0000 29 H3 -2.4509 -7.6125 -2.5675 H 1 0.0000 30 H4 -4.1636 -3.8256 -1.5297 H 1 0.0000 31 H5 -1.9370 -2.7822 -1.5675 H 1 0.0000 32 H6 4.7073 -2.1998 -4.3993 H 1 0.0000 33 H7 4.3357 -2.6722 -6.0751 H 1 0.0000 34 H8 5.0028 -6.0590 -5.2385 H 1 0.0000 35 H9 6.5026 -4.2236 -2.5637 H 1 0.0000 36 H10 7.0498 -5.8716 -2.9596 H 1 0.0000 37 H11 5.3750 -5.0340 -0.5476 H 1 0.0000 38 H12 7.0736 -5.5717 -0.5258 H 1 0.0000 39 H13 5.5773 -7.2972 0.0954 H 1 0.0000 40 H14 3.6067 -6.7415 -1.0730 H 1 0.0000 41 H15 4.1387 -8.3979 -1.4496 H 1 0.0000 42 H16 3.4575 -7.0744 -3.4887 H 1 0.0000 43 H17 5.1384 -7.6582 -3.5541 H 1 0.0000 44 H18 6.3647 -8.9773 -1.4131 H 1 0.0000 45 H19 7.6266 -7.8008 -0.9802 H 1 0.0000 46 H20 6.7967 -7.6783 -2.5498 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_2_1 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 12.440435 @ATOM 1 N1 0.9531 2.6409 3.6599 N.am 1 0.0000 2 C1 0.7180 2.4810 5.0140 C.2 1 0.0000 3 S1 2.0620 3.0960 5.9410 S.3 1 0.0000 4 C2 2.9610 3.5330 4.5370 C.2 1 0.0000 5 C3 2.1820 3.1810 3.2980 C.2 1 0.0000 6 O1 2.5599 3.3406 2.1490 O.2 1 0.0000 7 C4 4.1968 4.1140 4.4271 C.2 1 0.0000 8 C5 4.9740 4.4650 5.6630 C.ar 1 0.0000 9 C6 5.8086 3.5122 6.3091 C.ar 1 0.0000 10 C7 6.5226 3.8370 7.4678 C.ar 1 0.0000 11 C8 6.4311 5.1191 8.0151 C.ar 1 0.0000 12 C9 5.6211 6.0763 7.3934 C.ar 1 0.0000 13 C10 4.9059 5.7633 6.2371 C.ar 1 0.0000 14 Cl1 7.2947 5.5320 9.4318 Cl 1 0.0000 15 O2 -0.2460 1.9974 5.5844 O.2 1 0.0000 16 C11 -0.0390 2.2610 2.6610 C.3 1 0.0000 17 C12 -0.9121 3.4424 2.3481 C.2 1 0.0000 18 N2 -1.8745 3.3283 1.4739 N.am 1 0.0000 19 N3 -1.5964 2.9005 0.2027 N.pl3 1 0.0000 20 C13 -1.2088 4.1103 -0.6524 C.3 1 0.0000 21 C14 -1.0352 3.6738 -2.1152 C.3 1 0.0000 22 N4 -2.2399 3.0111 -2.6141 N.4 1 0.0000 23 C15 -2.6124 1.8196 -1.8443 C.3 1 0.0000 24 C16 -2.8255 2.1782 -0.3576 C.3 1 0.0000 25 C17 -2.0083 2.6127 -3.9974 C.3 1 0.0000 26 O3 -0.7204 4.5165 2.9150 O.2 1 0.0000 27 H1 4.6160 4.3213 3.4426 H 1 0.0000 28 H2 5.8889 2.5198 5.8914 H 1 0.0000 29 H3 7.1478 3.0960 7.9429 H 1 0.0000 30 H4 5.5496 7.0683 7.8143 H 1 0.0000 31 H5 4.2917 6.5211 5.7732 H 1 0.0000 32 H6 0.4678 1.9320 1.7533 H 1 0.0000 33 H7 -0.6524 1.4476 3.0485 H 1 0.0000 34 H8 -2.8334 3.5573 1.7373 H 1 0.0000 35 H9 -0.2717 4.5292 -0.2856 H 1 0.0000 36 H10 -1.9931 4.8647 -0.5902 H 1 0.0000 37 H11 -0.1954 2.9821 -2.1827 H 1 0.0000 38 H12 -0.8334 4.5523 -2.7279 H 1 0.0000 39 H13 -3.0133 3.6753 -2.5761 H 1 0.0000 40 H14 -1.8173 1.0785 -1.9233 H 1 0.0000 41 H15 -3.5364 1.4058 -2.2488 H 1 0.0000 42 H16 -2.9935 1.2644 0.2110 H 1 0.0000 43 H17 -3.6959 2.8288 -0.2673 H 1 0.0000 44 H18 -2.8974 2.1154 -4.3858 H 1 0.0000 45 H19 -1.1612 1.9280 -4.0418 H 1 0.0000 46 H20 -1.7941 3.4957 -4.5985 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_2_2 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 12.586644 @ATOM 1 N1 0.9531 2.6409 3.6599 N.am 1 0.0000 2 C1 0.7180 2.4810 5.0140 C.2 1 0.0000 3 S1 2.0620 3.0960 5.9410 S.3 1 0.0000 4 C2 2.9610 3.5330 4.5370 C.2 1 0.0000 5 C3 2.1820 3.1810 3.2980 C.2 1 0.0000 6 O1 2.5599 3.3406 2.1490 O.2 1 0.0000 7 C4 4.1968 4.1140 4.4271 C.2 1 0.0000 8 C5 4.9740 4.4650 5.6630 C.ar 1 0.0000 9 C6 5.0238 5.7988 6.1531 C.ar 1 0.0000 10 C7 5.7586 6.1268 7.2979 C.ar 1 0.0000 11 C8 6.4612 5.1380 7.9908 C.ar 1 0.0000 12 C9 6.4221 3.8164 7.5316 C.ar 1 0.0000 13 C10 5.6917 3.4784 6.3919 C.ar 1 0.0000 14 Cl1 7.3661 5.5218 9.3898 Cl 1 0.0000 15 O2 -0.2460 1.9974 5.5844 O.2 1 0.0000 16 C11 -0.0390 2.2610 2.6610 C.3 1 0.0000 17 C12 -0.8964 3.4490 2.3301 C.2 1 0.0000 18 N2 -1.8563 3.3359 1.4529 N.am 1 0.0000 19 N3 -1.5662 2.9686 0.1656 N.pl3 1 0.0000 20 C13 -1.1743 4.2179 -0.6287 C.3 1 0.0000 21 C14 -0.9872 3.8506 -2.1087 C.3 1 0.0000 22 N4 -2.1859 3.2095 -2.6484 N.4 1 0.0000 23 C15 -2.5620 1.9826 -1.9385 C.3 1 0.0000 24 C16 -2.7888 2.2707 -0.4385 C.3 1 0.0000 25 C17 -1.9415 2.8767 -4.0468 C.3 1 0.0000 26 O3 -0.6944 4.5273 2.8852 O.2 1 0.0000 27 H1 4.6160 4.3213 3.4426 H 1 0.0000 28 H2 4.4808 6.5694 5.6267 H 1 0.0000 29 H3 5.7842 7.1472 7.6496 H 1 0.0000 30 H4 6.9639 3.0502 8.0663 H 1 0.0000 31 H5 5.6732 2.4505 6.0607 H 1 0.0000 32 H6 0.4678 1.9152 1.7596 H 1 0.0000 33 H7 -0.6638 1.4596 3.0553 H 1 0.0000 34 H8 -2.8220 3.5207 1.7259 H 1 0.0000 35 H9 -0.2415 4.6211 -0.2346 H 1 0.0000 36 H10 -1.9610 4.9669 -0.5381 H 1 0.0000 37 H11 -0.1451 3.1646 -2.2012 H 1 0.0000 38 H12 -0.7823 4.7573 -2.6779 H 1 0.0000 39 H13 -2.9612 3.8696 -2.5862 H 1 0.0000 40 H14 -1.7645 1.2476 -2.0452 H 1 0.0000 41 H15 -3.4815 1.5862 -2.3699 H 1 0.0000 42 H16 -2.9593 1.3310 0.0852 H 1 0.0000 43 H17 -3.6614 2.9147 -0.3255 H 1 0.0000 44 H18 -2.8260 2.3963 -4.4657 H 1 0.0000 45 H19 -1.0924 2.1967 -4.1159 H 1 0.0000 46 H20 -1.7243 3.7873 -4.6041 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_2_3 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 12.842615 @ATOM 1 N1 0.9531 2.6409 3.6599 N.am 1 0.0000 2 C1 0.7180 2.4810 5.0140 C.2 1 0.0000 3 S1 2.0620 3.0960 5.9410 S.3 1 0.0000 4 C2 2.9610 3.5330 4.5370 C.2 1 0.0000 5 C3 2.1820 3.1810 3.2980 C.2 1 0.0000 6 O1 2.5599 3.3406 2.1490 O.2 1 0.0000 7 C4 4.1968 4.1140 4.4271 C.2 1 0.0000 8 C5 4.9740 4.4650 5.6630 C.ar 1 0.0000 9 C6 5.8569 3.5322 6.2730 C.ar 1 0.0000 10 C7 6.5712 3.8564 7.4318 C.ar 1 0.0000 11 C8 6.4317 5.1181 8.0150 C.ar 1 0.0000 12 C9 5.5735 6.0558 7.4291 C.ar 1 0.0000 13 C10 4.8576 5.7432 6.2731 C.ar 1 0.0000 14 Cl1 7.2949 5.5298 9.4323 Cl 1 0.0000 15 O2 -0.2460 1.9974 5.5844 O.2 1 0.0000 16 C11 -0.0390 2.2610 2.6610 C.3 1 0.0000 17 C12 0.1684 0.8257 2.2701 C.2 1 0.0000 18 N2 -0.6129 0.2724 1.3829 N.am 1 0.0000 19 N3 -0.8740 0.9188 0.2038 N.pl3 1 0.0000 20 C13 -2.3159 0.6184 -0.2158 C.3 1 0.0000 21 C14 -2.5827 1.2131 -1.6071 C.3 1 0.0000 22 N4 -1.6119 0.7229 -2.5850 N.4 1 0.0000 23 C15 -0.2223 1.0356 -2.2359 C.3 1 0.0000 24 C16 0.1343 0.4530 -0.8511 C.3 1 0.0000 25 C17 -1.9108 1.3300 -3.8765 C.3 1 0.0000 26 O3 1.0735 0.1722 2.7854 O.2 1 0.0000 27 H1 4.6160 4.3213 3.4426 H 1 0.0000 28 H2 5.9744 2.5558 5.8275 H 1 0.0000 29 H3 7.2336 3.1306 7.8791 H 1 0.0000 30 H4 5.4649 7.0322 7.8779 H 1 0.0000 31 H5 4.2055 6.4860 5.8373 H 1 0.0000 32 H6 -1.0390 2.3842 3.0779 H 1 0.0000 33 H7 0.0679 2.8968 1.7821 H 1 0.0000 34 H8 -1.0286 -0.6411 1.5674 H 1 0.0000 35 H9 -3.0036 1.0603 0.5051 H 1 0.0000 36 H10 -2.4669 -0.4606 -0.2481 H 1 0.0000 37 H11 -2.5113 2.2993 -1.5493 H 1 0.0000 38 H12 -3.5850 0.9309 -1.9292 H 1 0.0000 39 H13 -1.7074 -0.2905 -2.6550 H 1 0.0000 40 H14 -0.0929 2.1175 -2.2131 H 1 0.0000 41 H15 0.4415 0.6062 -2.9867 H 1 0.0000 42 H16 1.1306 0.7889 -0.5666 H 1 0.0000 43 H17 0.1186 -0.6359 -0.9059 H 1 0.0000 44 H18 -1.1951 0.9757 -4.6187 H 1 0.0000 45 H19 -1.8405 2.4146 -3.7937 H 1 0.0000 46 H20 -2.9191 1.0533 -4.1831 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_2_4 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 14.296371 @ATOM 1 N1 0.9531 2.6409 3.6599 N.am 1 0.0000 2 C1 0.7180 2.4810 5.0140 C.2 1 0.0000 3 S1 2.0620 3.0960 5.9410 S.3 1 0.0000 4 C2 2.9610 3.5330 4.5370 C.2 1 0.0000 5 C3 2.1820 3.1810 3.2980 C.2 1 0.0000 6 O1 2.5599 3.3406 2.1490 O.2 1 0.0000 7 C4 4.1968 4.1140 4.4271 C.2 1 0.0000 8 C5 4.9740 4.4650 5.6630 C.ar 1 0.0000 9 C6 5.0583 5.8055 6.1295 C.ar 1 0.0000 10 C7 5.7932 6.1331 7.2744 C.ar 1 0.0000 11 C8 6.4616 5.1373 7.9908 C.ar 1 0.0000 12 C9 6.3880 3.8092 7.5551 C.ar 1 0.0000 13 C10 5.6572 3.4717 6.4155 C.ar 1 0.0000 14 Cl1 7.3661 5.5204 9.3903 Cl 1 0.0000 15 O2 -0.2460 1.9974 5.5844 O.2 1 0.0000 16 C11 -0.0390 2.2610 2.6610 C.3 1 0.0000 17 C12 -0.5664 3.4943 1.9851 C.2 1 0.0000 18 N2 -1.4708 3.3888 1.0500 N.am 1 0.0000 19 N3 -2.6821 2.8147 1.3320 N.pl3 1 0.0000 20 C13 -3.1952 2.1016 0.0776 C.3 1 0.0000 21 C14 -4.6171 1.5763 0.3281 C.3 1 0.0000 22 N4 -5.5103 2.6541 0.7522 N.4 1 0.0000 23 C15 -5.0715 3.3278 1.9787 C.3 1 0.0000 24 C16 -3.6500 3.9046 1.8029 C.3 1 0.0000 25 C17 -6.8353 2.0914 0.9838 C.3 1 0.0000 26 O3 -0.1464 4.6026 2.3123 O.2 1 0.0000 27 H1 4.6160 4.3213 3.4426 H 1 0.0000 28 H2 4.5419 6.5816 5.5848 H 1 0.0000 29 H3 5.8454 7.1585 7.6079 H 1 0.0000 30 H4 6.9033 3.0377 8.1079 H 1 0.0000 31 H5 5.6117 2.4388 6.1026 H 1 0.0000 32 H6 0.4239 1.6090 1.9197 H 1 0.0000 33 H7 -0.8597 1.7325 3.1460 H 1 0.0000 34 H8 -1.2759 3.7340 0.1097 H 1 0.0000 35 H9 -2.5369 1.2661 -0.1604 H 1 0.0000 36 H10 -3.2098 2.8021 -0.7574 H 1 0.0000 37 H11 -4.5829 0.8156 1.1081 H 1 0.0000 38 H12 -5.0022 1.1370 -0.5921 H 1 0.0000 39 H13 -5.5602 3.3456 0.0037 H 1 0.0000 40 H14 -5.0680 2.6113 2.7999 H 1 0.0000 41 H15 -5.7616 4.1400 2.2082 H 1 0.0000 42 H16 -3.3042 4.3026 2.7560 H 1 0.0000 43 H17 -3.6771 4.7044 1.0622 H 1 0.0000 44 H18 -7.5151 2.8822 1.3019 H 1 0.0000 45 H19 -6.7762 1.3294 1.7610 H 1 0.0000 46 H20 -7.2054 1.6430 0.0623 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_2_5 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 14.489775 @ATOM 1 N1 0.9531 2.6409 3.6599 N.am 1 0.0000 2 C1 0.7180 2.4810 5.0140 C.2 1 0.0000 3 S1 2.0620 3.0960 5.9410 S.3 1 0.0000 4 C2 2.9610 3.5330 4.5370 C.2 1 0.0000 5 C3 2.1820 3.1810 3.2980 C.2 1 0.0000 6 O1 2.5599 3.3406 2.1490 O.2 1 0.0000 7 C4 4.1968 4.1140 4.4271 C.2 1 0.0000 8 C5 4.9740 4.4650 5.6630 C.ar 1 0.0000 9 C6 4.5421 5.4958 6.5421 C.ar 1 0.0000 10 C7 5.2740 5.8302 7.6869 C.ar 1 0.0000 11 C8 6.4534 5.1471 7.9931 C.ar 1 0.0000 12 C9 6.8955 4.1240 7.1465 C.ar 1 0.0000 13 C10 6.1728 3.7818 6.0032 C.ar 1 0.0000 14 Cl1 7.3612 5.5448 9.3864 Cl 1 0.0000 15 O2 -0.2460 1.9974 5.5844 O.2 1 0.0000 16 C11 -0.0390 2.2610 2.6610 C.3 1 0.0000 17 C12 -0.6019 3.4969 2.0193 C.2 1 0.0000 18 N2 -1.5123 3.3918 1.0900 N.am 1 0.0000 19 N3 -2.6988 2.7642 1.3630 N.pl3 1 0.0000 20 C13 -3.2123 2.0991 0.0827 C.3 1 0.0000 21 C14 -4.6114 1.5147 0.3305 C.3 1 0.0000 22 N4 -5.5308 2.5392 0.8248 N.4 1 0.0000 23 C15 -5.0908 3.1639 2.0765 C.3 1 0.0000 24 C16 -3.6923 3.7959 1.9061 C.3 1 0.0000 25 C17 -6.8323 1.9217 1.0500 C.3 1 0.0000 26 O3 -0.2054 4.6069 2.3692 O.2 1 0.0000 27 H1 4.6160 4.3213 3.4426 H 1 0.0000 28 H2 3.6297 6.0268 6.3160 H 1 0.0000 29 H3 4.9280 6.6188 8.3381 H 1 0.0000 30 H4 7.8066 3.5940 7.3818 H 1 0.0000 31 H5 6.5323 2.9850 5.3686 H 1 0.0000 32 H6 0.4323 1.6380 1.9003 H 1 0.0000 33 H7 -0.8423 1.7017 3.1405 H 1 0.0000 34 H8 -1.3405 3.7772 0.1609 H 1 0.0000 35 H9 -2.5320 1.2992 -0.2093 H 1 0.0000 36 H10 -3.2654 2.8402 -0.7148 H 1 0.0000 37 H11 -4.5379 0.7169 1.0696 H 1 0.0000 38 H12 -4.9995 1.1102 -0.6043 H 1 0.0000 39 H13 -5.6173 3.2658 0.1138 H 1 0.0000 40 H14 -5.0485 2.4071 2.8596 H 1 0.0000 41 H15 -5.8023 3.9400 2.3594 H 1 0.0000 42 H16 -3.3416 4.1562 2.8723 H 1 0.0000 43 H17 -3.7594 4.6310 1.2081 H 1 0.0000 44 H18 -7.5311 2.6722 1.4202 H 1 0.0000 45 H19 -6.7338 1.1236 1.7859 H 1 0.0000 46 H20 -7.2051 1.5087 0.1133 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_2_6 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 14.554359 @ATOM 1 N1 0.9531 2.6409 3.6599 N.am 1 0.0000 2 C1 0.7180 2.4810 5.0140 C.2 1 0.0000 3 S1 2.0620 3.0960 5.9410 S.3 1 0.0000 4 C2 2.9610 3.5330 4.5370 C.2 1 0.0000 5 C3 2.1820 3.1810 3.2980 C.2 1 0.0000 6 O1 2.5599 3.3406 2.1490 O.2 1 0.0000 7 C4 4.1968 4.1140 4.4271 C.2 1 0.0000 8 C5 4.9740 4.4650 5.6630 C.ar 1 0.0000 9 C6 5.0757 5.8084 6.1177 C.ar 1 0.0000 10 C7 5.8106 6.1357 7.2627 C.ar 1 0.0000 11 C8 6.4617 5.1370 7.9908 C.ar 1 0.0000 12 C9 6.3708 3.8062 7.5667 C.ar 1 0.0000 13 C10 5.6398 3.4688 6.4272 C.ar 1 0.0000 14 Cl1 7.3660 5.5197 9.3905 Cl 1 0.0000 15 O2 -0.2460 1.9974 5.5844 O.2 1 0.0000 16 C11 -0.0390 2.2610 2.6610 C.3 1 0.0000 17 C12 -0.2106 0.7689 2.6681 C.2 1 0.0000 18 N2 -1.0555 0.2061 1.8478 N.am 1 0.0000 19 N3 -2.3738 0.5776 1.8628 N.pl3 1 0.0000 20 C13 -3.0909 -0.1889 2.9779 C.3 1 0.0000 21 C14 -4.5981 0.1028 2.9177 C.3 1 0.0000 22 N4 -5.1432 -0.2100 1.5970 N.4 1 0.0000 23 C15 -4.5092 0.5431 0.5100 C.3 1 0.0000 24 C16 -2.9864 0.2884 0.4889 C.3 1 0.0000 25 C17 -6.5684 0.0977 1.6012 C.3 1 0.0000 26 O3 0.4443 0.0779 3.4462 O.2 1 0.0000 27 H1 4.6160 4.3213 3.4426 H 1 0.0000 28 H2 4.5727 6.5868 5.5639 H 1 0.0000 29 H3 5.8762 7.1633 7.5872 H 1 0.0000 30 H4 6.8727 3.0324 8.1286 H 1 0.0000 31 H5 5.5807 2.4339 6.1235 H 1 0.0000 32 H6 -0.9909 2.7383 2.8955 H 1 0.0000 33 H7 0.2952 2.5843 1.6752 H 1 0.0000 34 H8 -0.7342 -0.5099 1.1955 H 1 0.0000 35 H9 -2.6992 0.1260 3.9451 H 1 0.0000 36 H10 -2.9234 -1.2582 2.8487 H 1 0.0000 37 H11 -4.7647 1.1589 3.1298 H 1 0.0000 38 H12 -5.1088 -0.5037 3.6656 H 1 0.0000 39 H13 -5.0106 -1.2060 1.4204 H 1 0.0000 40 H14 -4.6920 1.6074 0.6569 H 1 0.0000 41 H15 -4.9380 0.2288 -0.4417 H 1 0.0000 42 H16 -2.5244 0.9387 -0.2528 H 1 0.0000 43 H17 -2.8012 -0.7536 0.2260 H 1 0.0000 44 H18 -6.9918 -0.1290 0.6224 H 1 0.0000 45 H19 -6.7115 1.1555 1.8220 H 1 0.0000 46 H20 -7.0674 -0.5031 2.3609 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_2_7 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 15.408107 @ATOM 1 N1 0.9531 2.6409 3.6599 N.am 1 0.0000 2 C1 0.7180 2.4810 5.0140 C.2 1 0.0000 3 S1 2.0620 3.0960 5.9410 S.3 1 0.0000 4 C2 2.9610 3.5330 4.5370 C.2 1 0.0000 5 C3 2.1820 3.1810 3.2980 C.2 1 0.0000 6 O1 2.5599 3.3406 2.1490 O.2 1 0.0000 7 C4 4.1968 4.1140 4.4271 C.2 1 0.0000 8 C5 4.9740 4.4650 5.6630 C.ar 1 0.0000 9 C6 5.9493 3.5812 6.2009 C.ar 1 0.0000 10 C7 6.6641 3.9042 7.3598 C.ar 1 0.0000 11 C8 6.4331 5.1164 8.0146 C.ar 1 0.0000 12 C9 5.4826 6.0059 7.5005 C.ar 1 0.0000 13 C10 4.7653 5.6942 6.3451 C.ar 1 0.0000 14 Cl1 7.2956 5.5256 9.4331 Cl 1 0.0000 15 O2 -0.2460 1.9974 5.5844 O.2 1 0.0000 16 C11 -0.0390 2.2610 2.6610 C.3 1 0.0000 17 C12 -0.9275 3.4355 2.3661 C.2 1 0.0000 18 N2 -1.8926 3.3202 1.4950 N.am 1 0.0000 19 N3 -3.1970 3.3457 1.9122 N.pl3 1 0.0000 20 C13 -4.0109 2.3765 1.0501 C.3 1 0.0000 21 C14 -5.5010 2.4980 1.4039 C.3 1 0.0000 22 N4 -5.9647 3.8784 1.2666 N.4 1 0.0000 23 C15 -5.2358 4.8265 2.1154 C.3 1 0.0000 24 C16 -3.7235 4.7804 1.8069 C.3 1 0.0000 25 C17 -7.3769 3.9289 1.6258 C.3 1 0.0000 26 O3 -0.7460 4.5050 2.9449 O.2 1 0.0000 27 H1 4.6160 4.3213 3.4426 H 1 0.0000 28 H2 6.1378 2.6437 5.6997 H 1 0.0000 29 H3 7.3978 3.2159 7.7516 H 1 0.0000 30 H4 5.3031 6.9439 8.0047 H 1 0.0000 31 H5 4.0408 6.3997 5.9655 H 1 0.0000 32 H6 0.4675 1.9489 1.7472 H 1 0.0000 33 H7 -0.6408 1.4357 3.0415 H 1 0.0000 34 H8 -1.6756 3.2114 0.5038 H 1 0.0000 35 H9 -3.6764 1.3560 1.2361 H 1 0.0000 36 H10 -3.8677 2.6197 -0.0028 H 1 0.0000 37 H11 -5.6495 2.1742 2.4342 H 1 0.0000 38 H12 -6.0795 1.8607 0.7351 H 1 0.0000 39 H13 -5.8508 4.1621 0.2932 H 1 0.0000 40 H14 -5.3957 4.5675 3.1618 H 1 0.0000 41 H15 -5.6085 5.8341 1.9295 H 1 0.0000 42 H16 -3.1928 5.4094 2.5204 H 1 0.0000 43 H17 -3.5527 5.1516 0.7960 H 1 0.0000 44 H18 -7.7396 4.9526 1.5298 H 1 0.0000 45 H19 -7.5024 3.5948 2.6558 H 1 0.0000 46 H20 -7.9442 3.2785 0.9608 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_2_8 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 15.448517 @ATOM 1 N1 0.9531 2.6409 3.6599 N.am 1 0.0000 2 C1 0.7180 2.4810 5.0140 C.2 1 0.0000 3 S1 2.0620 3.0960 5.9410 S.3 1 0.0000 4 C2 2.9610 3.5330 4.5370 C.2 1 0.0000 5 C3 2.1820 3.1810 3.2980 C.2 1 0.0000 6 O1 2.5599 3.3406 2.1490 O.2 1 0.0000 7 C4 4.1968 4.1140 4.4271 C.2 1 0.0000 8 C5 4.9740 4.4650 5.6630 C.ar 1 0.0000 9 C6 5.3983 5.7980 5.9178 C.ar 1 0.0000 10 C7 6.1332 6.1215 7.0638 C.ar 1 0.0000 11 C8 6.4637 5.1305 7.9914 C.ar 1 0.0000 12 C9 6.0515 3.8121 7.7659 C.ar 1 0.0000 13 C10 5.3174 3.4790 6.6271 C.ar 1 0.0000 14 Cl1 7.3632 5.5080 9.3956 Cl 1 0.0000 15 O2 -0.2460 1.9974 5.5844 O.2 1 0.0000 16 C11 -0.0390 2.2610 2.6610 C.3 1 0.0000 17 C12 -0.0525 0.7665 2.5120 C.2 1 0.0000 18 N2 -0.8708 0.2033 1.6654 N.am 1 0.0000 19 N3 -0.8067 0.5247 0.3354 N.pl3 1 0.0000 20 C13 -2.1801 0.2844 -0.2980 C.3 1 0.0000 21 C14 -2.0922 0.4987 -1.8168 C.3 1 0.0000 22 N4 -1.0575 -0.3481 -2.4097 N.4 1 0.0000 23 C15 0.2799 -0.1096 -1.8572 C.3 1 0.0000 24 C16 0.2822 -0.3242 -0.3281 C.3 1 0.0000 25 C17 -1.0165 -0.0909 -3.8443 C.3 1 0.0000 26 O3 0.7068 0.0739 3.1870 O.2 1 0.0000 27 H1 4.6160 4.3213 3.4426 H 1 0.0000 28 H2 5.1444 6.5716 5.2088 H 1 0.0000 29 H3 6.4473 7.1402 7.2346 H 1 0.0000 30 H4 6.3051 3.0446 8.4821 H 1 0.0000 31 H5 5.0067 2.4552 6.4784 H 1 0.0000 32 H6 -1.0239 2.6043 2.9791 H 1 0.0000 33 H7 0.2132 2.7199 1.7050 H 1 0.0000 34 H8 -1.5576 -0.4762 1.9940 H 1 0.0000 35 H9 -2.9025 0.9823 0.1252 H 1 0.0000 36 H10 -2.4997 -0.7375 -0.0943 H 1 0.0000 37 H11 -1.8532 1.5435 -2.0154 H 1 0.0000 38 H12 -3.0538 0.2532 -2.2678 H 1 0.0000 39 H13 -1.3056 -1.3241 -2.2459 H 1 0.0000 40 H14 0.5806 0.9150 -2.0753 H 1 0.0000 41 H15 0.9863 -0.8012 -2.3168 H 1 0.0000 42 H16 1.2534 -0.0371 0.0727 H 1 0.0000 43 H17 0.0962 -1.3770 -0.1140 H 1 0.0000 44 H18 -0.2487 -0.7142 -4.3032 H 1 0.0000 45 H19 -0.7833 0.9594 -4.0191 H 1 0.0000 46 H20 -1.9856 -0.3262 -4.2832 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_2_9 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 16.714623 @ATOM 1 N1 0.9531 2.6409 3.6599 N.am 1 0.0000 2 C1 0.7180 2.4810 5.0140 C.2 1 0.0000 3 S1 2.0620 3.0960 5.9410 S.3 1 0.0000 4 C2 2.9610 3.5330 4.5370 C.2 1 0.0000 5 C3 2.1820 3.1810 3.2980 C.2 1 0.0000 6 O1 2.5599 3.3406 2.1490 O.2 1 0.0000 7 C4 4.1968 4.1140 4.4271 C.2 1 0.0000 8 C5 4.9740 4.4650 5.6630 C.ar 1 0.0000 9 C6 4.3834 5.2033 6.7250 C.ar 1 0.0000 10 C7 5.1125 5.5405 7.8708 C.ar 1 0.0000 11 C8 6.4479 5.1499 7.9958 C.ar 1 0.0000 12 C9 7.0495 4.4166 6.9666 C.ar 1 0.0000 13 C10 6.3313 4.0742 5.8205 C.ar 1 0.0000 14 Cl1 7.3540 5.5556 9.3878 Cl 1 0.0000 15 O2 -0.2460 1.9974 5.5844 O.2 1 0.0000 16 C11 -0.0390 2.2610 2.6610 C.3 1 0.0000 17 C12 -0.9428 3.4282 2.3841 C.2 1 0.0000 18 N2 -1.9104 3.3117 1.5159 N.am 1 0.0000 19 N3 -1.6985 2.6382 0.3421 N.pl3 1 0.0000 20 C13 -1.3484 3.6505 -0.7524 C.3 1 0.0000 21 C14 -1.2505 2.9324 -2.1070 C.3 1 0.0000 22 N4 -2.4818 2.2021 -2.4068 N.4 1 0.0000 23 C15 -2.8210 1.1909 -1.4003 C.3 1 0.0000 24 C16 -2.9576 1.8378 -0.0049 C.3 1 0.0000 25 C17 -2.3218 1.5362 -3.6940 C.3 1 0.0000 26 O3 -0.7714 4.4929 2.9748 O.2 1 0.0000 27 H1 4.6160 4.3213 3.4426 H 1 0.0000 28 H2 3.3506 5.5064 6.6393 H 1 0.0000 29 H3 4.6436 6.1045 8.6630 H 1 0.0000 30 H4 8.0815 4.1128 7.0616 H 1 0.0000 31 H5 6.8167 3.5034 5.0425 H 1 0.0000 32 H6 0.4669 1.9658 1.7413 H 1 0.0000 33 H7 -0.6292 1.4241 3.0344 H 1 0.0000 34 H8 -2.8242 3.7216 1.7115 H 1 0.0000 35 H9 -0.3922 4.1197 -0.5210 H 1 0.0000 36 H10 -2.1250 4.4137 -0.8024 H 1 0.0000 37 H11 -0.4184 2.2288 -2.0773 H 1 0.0000 38 H12 -1.0754 3.6703 -2.8899 H 1 0.0000 39 H13 -3.2492 2.8721 -2.4633 H 1 0.0000 40 H14 -2.0345 0.4371 -1.3699 H 1 0.0000 41 H15 -3.7661 0.7191 -1.6702 H 1 0.0000 42 H16 -3.1013 1.0562 0.7400 H 1 0.0000 43 H17 -3.8192 2.5062 -0.0028 H 1 0.0000 44 H18 -3.2317 0.9852 -3.9334 H 1 0.0000 45 H19 -1.4813 0.8439 -3.6434 H 1 0.0000 46 H20 -2.1338 2.2806 -4.4670 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Ambinter-0105020080_2_10 46 48 0 0 0 SMALL NO_CHARGES VDW energy = 16.985458 @ATOM 1 N1 0.9531 2.6409 3.6599 N.am 1 0.0000 2 C1 0.7180 2.4810 5.0140 C.2 1 0.0000 3 S1 2.0620 3.0960 5.9410 S.3 1 0.0000 4 C2 2.9610 3.5330 4.5370 C.2 1 0.0000 5 C3 2.1820 3.1810 3.2980 C.2 1 0.0000 6 O1 2.5599 3.3406 2.1490 O.2 1 0.0000 7 C4 4.1968 4.1140 4.4271 C.2 1 0.0000 8 C5 4.9740 4.4650 5.6630 C.ar 1 0.0000 9 C6 5.2444 3.4965 6.6683 C.ar 1 0.0000 10 C7 5.9581 3.8281 7.8254 C.ar 1 0.0000 11 C8 6.4272 5.1303 8.0144 C.ar 1 0.0000 12 C9 6.1792 6.0997 7.0358 C.ar 1 0.0000 13 C10 5.4696 5.7795 5.8780 C.ar 1 0.0000 14 Cl1 7.2986 5.5531 9.4234 Cl 1 0.0000 15 O2 -0.2460 1.9974 5.5844 O.2 1 0.0000 16 C11 -0.0390 2.2610 2.6610 C.3 1 0.0000 17 C12 -1.1370 3.2854 2.6312 C.2 1 0.0000 18 N2 -1.0897 4.3150 3.4319 N.am 1 0.0000 19 N3 -0.2246 5.3446 3.1715 N.pl3 1 0.0000 20 C13 -0.1564 6.2559 4.4004 C.3 1 0.0000 21 C14 0.6936 7.4943 4.0777 C.3 1 0.0000 22 N4 0.1792 8.1950 2.9014 N.4 1 0.0000 23 C15 0.1448 7.3627 1.6944 C.3 1 0.0000 24 C16 -0.7107 6.0990 1.9301 C.3 1 0.0000 25 C17 1.0319 9.3489 2.6418 C.3 1 0.0000 26 O3 -2.0798 3.1544 1.8529 O.2 1 0.0000 27 H1 4.6160 4.3213 3.4426 H 1 0.0000 28 H2 4.8895 2.4863 6.5294 H 1 0.0000 29 H3 6.1488 3.0765 8.5766 H 1 0.0000 30 H4 6.5417 7.1069 7.1795 H 1 0.0000 31 H5 5.2957 6.5443 5.1352 H 1 0.0000 32 H6 0.4355 2.2070 1.6807 H 1 0.0000 33 H7 -0.4568 1.2869 2.9153 H 1 0.0000 34 H8 -1.6969 4.3531 4.2512 H 1 0.0000 35 H9 0.2949 5.7129 5.2308 H 1 0.0000 36 H10 -1.1634 6.5695 4.6757 H 1 0.0000 37 H11 1.7196 7.1809 3.8841 H 1 0.0000 38 H12 0.6750 8.1719 4.9313 H 1 0.0000 39 H13 -0.7695 8.5114 3.1031 H 1 0.0000 40 H14 1.1604 7.0641 1.4355 H 1 0.0000 41 H15 -0.2850 7.9381 0.8742 H 1 0.0000 42 H16 -0.6329 5.4463 1.0616 H 1 0.0000 43 H17 -1.7511 6.3925 2.0735 H 1 0.0000 44 H18 0.6629 9.8834 1.7661 H 1 0.0000 45 H19 2.0525 9.0130 2.4583 H 1 0.0000 46 H20 1.0173 10.0127 3.5056 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 2 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 11 14 1 16 2 15 2 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 19 24 1 27 22 25 1 28 17 26 2 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 16 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE Chembridge-6205803_1_1 45 47 0 0 0 SMALL NO_CHARGES VDW energy = -57.957332 @ATOM 1 N1 1.0297 1.5283 -3.6098 N.am 1 0.0000 2 C1 2.0756 1.9231 -2.6607 C.3 1 0.0000 3 C2 1.5720 1.7816 -1.2078 C.3 1 0.0000 4 N2 0.2600 2.5486 -1.0165 N.pl3 1 0.0000 5 C3 -0.7917 2.1447 -2.0535 C.3 1 0.0000 6 C4 -0.2071 2.2954 -3.4664 C.3 1 0.0000 7 C5 0.0620 3.5330 0.0270 C.ar 1 0.0000 8 C6 0.4407 3.2734 1.3718 C.ar 1 0.0000 9 C7 0.2382 4.2206 2.3808 C.ar 1 0.0000 10 C8 -0.3438 5.4548 2.0808 C.ar 1 0.0000 11 C9 -0.7187 5.7367 0.7629 C.ar 1 0.0000 12 C10 -0.5191 4.7993 -0.2515 C.ar 1 0.0000 13 N3 -0.5393 6.3387 3.0067 N.am 1 0.0000 14 C11 -0.1918 6.0822 4.2380 C.2 1 0.0000 15 C12 1.2472 6.2020 4.6531 C.ar 1 0.0000 16 C13 2.0203 7.3467 4.3202 C.ar 1 0.0000 17 C14 3.3638 7.4513 4.6973 C.ar 1 0.0000 18 C15 3.9751 6.4239 5.4175 C.ar 1 0.0000 19 C16 3.2323 5.2885 5.7637 C.ar 1 0.0000 20 C17 1.8913 5.1753 5.3944 C.ar 1 0.0000 21 Br1 4.0465 3.9103 6.7312 Br 1 0.0000 22 O1 -1.0421 5.7415 5.0590 O.2 1 0.0000 23 C18 1.2230 0.5860 -4.4760 C.2 1 0.0000 24 O2 2.2286 0.5977 -5.1839 O.2 1 0.0000 25 C19 0.2188 -0.5225 -4.6170 C.3 1 0.0000 26 H1 2.3525 2.9612 -2.8443 H 1 0.0000 27 H2 2.9470 1.2837 -2.8016 H 1 0.0000 28 H3 2.3236 2.1819 -0.5274 H 1 0.0000 29 H4 1.4061 0.7271 -0.9871 H 1 0.0000 30 H5 -1.6661 2.7875 -1.9524 H 1 0.0000 31 H6 -1.0822 1.1069 -1.8901 H 1 0.0000 32 H7 0.0036 3.3483 -3.6538 H 1 0.0000 33 H8 -0.9354 1.9352 -4.1930 H 1 0.0000 34 H9 0.8944 2.3236 1.6128 H 1 0.0000 35 H10 0.5322 4.0001 3.3961 H 1 0.0000 36 H11 -1.1683 6.6911 0.5293 H 1 0.0000 37 H12 -0.8122 5.0434 -1.2621 H 1 0.0000 38 H13 -0.9662 7.2356 2.7735 H 1 0.0000 39 H14 1.5564 8.1484 3.7652 H 1 0.0000 40 H15 3.9326 8.3301 4.4319 H 1 0.0000 41 H16 5.0116 6.4951 5.7113 H 1 0.0000 42 H17 1.3379 4.2918 5.6773 H 1 0.0000 43 H18 -0.5981 -0.3645 -3.9121 H 1 0.0000 44 H19 0.7006 -1.4778 -4.4064 H 1 0.0000 45 H20 -0.1747 -0.5302 -5.6328 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 4 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 15 20 ar 23 19 21 1 24 14 22 2 25 1 23 1 26 23 24 2 27 23 25 1 28 2 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 8 34 1 37 9 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 20 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @MOLECULE Chembridge-6205803_1_2 45 47 0 0 0 SMALL NO_CHARGES VDW energy = -57.598418 @ATOM 1 N1 1.0297 1.5283 -3.6098 N.am 1 0.0000 2 C1 2.0756 1.9231 -2.6607 C.3 1 0.0000 3 C2 1.5720 1.7816 -1.2078 C.3 1 0.0000 4 N2 0.2600 2.5486 -1.0165 N.pl3 1 0.0000 5 C3 -0.7917 2.1447 -2.0535 C.3 1 0.0000 6 C4 -0.2071 2.2954 -3.4664 C.3 1 0.0000 7 C5 0.0620 3.5330 0.0270 C.ar 1 0.0000 8 C6 -0.4805 4.8152 -0.2575 C.ar 1 0.0000 9 C7 -0.6603 5.7692 0.7494 C.ar 1 0.0000 10 C8 -0.3089 5.4742 2.0691 C.ar 1 0.0000 11 C9 0.2207 4.2162 2.3755 C.ar 1 0.0000 12 C10 0.4021 3.2566 1.3785 C.ar 1 0.0000 13 N3 -0.4678 6.3501 3.0095 N.am 1 0.0000 14 C11 -0.1345 6.0581 4.2368 C.2 1 0.0000 15 C12 1.2362 6.4039 4.7457 C.ar 1 0.0000 16 C13 1.9843 5.4899 5.5356 C.ar 1 0.0000 17 C14 3.2559 5.8182 6.0189 C.ar 1 0.0000 18 C15 3.8202 7.0614 5.7285 C.ar 1 0.0000 19 C16 3.1055 7.9768 4.9461 C.ar 1 0.0000 20 C17 1.8377 7.6583 4.4575 C.ar 1 0.0000 21 Br1 3.8589 9.6428 4.5522 Br 1 0.0000 22 O1 -0.9422 5.4990 4.9773 O.2 1 0.0000 23 C18 1.2230 0.5860 -4.4760 C.2 1 0.0000 24 O2 0.3590 -0.2704 -4.6567 O.2 1 0.0000 25 C19 2.5030 0.5381 -5.2610 C.3 1 0.0000 26 H1 2.3525 2.9612 -2.8443 H 1 0.0000 27 H2 2.9470 1.2837 -2.8016 H 1 0.0000 28 H3 2.3236 2.1819 -0.5274 H 1 0.0000 29 H4 1.4061 0.7271 -0.9871 H 1 0.0000 30 H5 -1.6661 2.7875 -1.9524 H 1 0.0000 31 H6 -1.0822 1.1069 -1.8901 H 1 0.0000 32 H7 0.0036 3.3483 -3.6538 H 1 0.0000 33 H8 -0.9354 1.9352 -4.1930 H 1 0.0000 34 H9 -0.7584 5.0512 -1.2739 H 1 0.0000 35 H10 -1.0726 6.7377 0.5090 H 1 0.0000 36 H11 0.4923 3.9865 3.3958 H 1 0.0000 37 H12 0.8076 2.2908 1.6419 H 1 0.0000 38 H13 -0.8547 7.2686 2.7908 H 1 0.0000 39 H14 1.5580 4.5246 5.7641 H 1 0.0000 40 H15 3.8058 5.1084 6.6188 H 1 0.0000 41 H16 4.7999 7.3241 6.0985 H 1 0.0000 42 H17 1.3081 8.3792 3.8521 H 1 0.0000 43 H18 3.1411 1.3721 -4.9667 H 1 0.0000 44 H19 2.2789 0.6103 -6.3257 H 1 0.0000 45 H20 3.0178 -0.4009 -5.0610 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 4 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 15 20 ar 23 19 21 1 24 14 22 2 25 1 23 1 26 23 24 2 27 23 25 1 28 2 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 8 34 1 37 9 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 20 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @MOLECULE Chembridge-6205803_1_3 45 47 0 0 0 SMALL NO_CHARGES VDW energy = -51.192088 @ATOM 1 N1 1.0297 1.5283 -3.6098 N.am 1 0.0000 2 C1 2.0756 1.9231 -2.6607 C.3 1 0.0000 3 C2 1.5720 1.7816 -1.2078 C.3 1 0.0000 4 N2 0.2600 2.5486 -1.0165 N.pl3 1 0.0000 5 C3 -0.7917 2.1447 -2.0535 C.3 1 0.0000 6 C4 -0.2071 2.2954 -3.4664 C.3 1 0.0000 7 C5 0.0620 3.5330 0.0270 C.ar 1 0.0000 8 C6 0.9844 4.5951 0.2282 C.ar 1 0.0000 9 C7 0.7981 5.5384 1.2439 C.ar 1 0.0000 10 C8 -0.3130 5.4546 2.0868 C.ar 1 0.0000 11 C9 -1.2390 4.4221 1.9043 C.ar 1 0.0000 12 C10 -1.0634 3.4771 0.8925 C.ar 1 0.0000 13 N3 -0.4949 6.3201 3.0327 N.am 1 0.0000 14 C11 -1.5382 6.2273 3.8109 C.2 1 0.0000 15 C12 -1.6256 5.1190 4.8214 C.ar 1 0.0000 16 C13 -2.7993 4.9149 5.5958 C.ar 1 0.0000 17 C14 -2.8747 3.8895 6.5451 C.ar 1 0.0000 18 C15 -1.7882 3.0374 6.7491 C.ar 1 0.0000 19 C16 -0.6226 3.2139 5.9933 C.ar 1 0.0000 20 C17 -0.5381 4.2320 5.0426 C.ar 1 0.0000 21 Br1 0.8349 2.0728 6.2613 Br 1 0.0000 22 O1 -2.4507 7.0468 3.7168 O.2 1 0.0000 23 C18 1.2230 0.5860 -4.4760 C.2 1 0.0000 24 O2 2.3374 0.4236 -4.9702 O.2 1 0.0000 25 C19 0.0859 -0.3097 -4.8781 C.3 1 0.0000 26 H1 2.3525 2.9612 -2.8443 H 1 0.0000 27 H2 2.9470 1.2837 -2.8016 H 1 0.0000 28 H3 2.3236 2.1819 -0.5274 H 1 0.0000 29 H4 1.4061 0.7271 -0.9871 H 1 0.0000 30 H5 -1.6661 2.7875 -1.9524 H 1 0.0000 31 H6 -1.0822 1.1069 -1.8901 H 1 0.0000 32 H7 0.0036 3.3483 -3.6538 H 1 0.0000 33 H8 -0.9354 1.9352 -4.1930 H 1 0.0000 34 H9 1.8444 4.6701 -0.4205 H 1 0.0000 35 H10 1.5136 6.3357 1.3790 H 1 0.0000 36 H11 -2.0991 4.3565 2.5550 H 1 0.0000 37 H12 -1.7957 2.6928 0.7687 H 1 0.0000 38 H13 0.1774 7.0755 3.1687 H 1 0.0000 39 H14 -3.6464 5.5669 5.4442 H 1 0.0000 40 H15 -3.7765 3.7539 7.1235 H 1 0.0000 41 H16 -1.8366 2.2447 7.4805 H 1 0.0000 42 H17 0.3700 4.3450 4.4686 H 1 0.0000 43 H18 -0.8158 -0.0162 -4.3396 H 1 0.0000 44 H19 0.3342 -1.3432 -4.6346 H 1 0.0000 45 H20 -0.0863 -0.2204 -5.9501 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 4 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 15 20 ar 23 19 21 1 24 14 22 2 25 1 23 1 26 23 24 2 27 23 25 1 28 2 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 8 34 1 37 9 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 20 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @MOLECULE Chembridge-6205803_1_4 45 47 0 0 0 SMALL NO_CHARGES VDW energy = -49.620523 @ATOM 1 N1 1.0297 1.5283 -3.6098 N.am 1 0.0000 2 C1 2.0756 1.9231 -2.6607 C.3 1 0.0000 3 C2 1.5720 1.7816 -1.2078 C.3 1 0.0000 4 N2 0.2600 2.5486 -1.0165 N.pl3 1 0.0000 5 C3 -0.7917 2.1447 -2.0535 C.3 1 0.0000 6 C4 -0.2071 2.2954 -3.4664 C.3 1 0.0000 7 C5 0.0620 3.5330 0.0270 C.ar 1 0.0000 8 C6 -1.1713 3.6342 0.7256 C.ar 1 0.0000 9 C7 -1.3651 4.5931 1.7252 C.ar 1 0.0000 10 C8 -0.3366 5.4770 2.0612 C.ar 1 0.0000 11 C9 0.8893 5.3927 1.3926 C.ar 1 0.0000 12 C10 1.0935 4.4381 0.3952 C.ar 1 0.0000 13 N3 -0.5049 6.3711 2.9827 N.am 1 0.0000 14 C11 0.4663 7.1887 3.2843 C.2 1 0.0000 15 C12 1.0514 7.1825 4.6681 C.ar 1 0.0000 16 C13 1.1535 5.9828 5.4227 C.ar 1 0.0000 17 C14 1.6876 5.9808 6.7161 C.ar 1 0.0000 18 C15 2.1375 7.1690 7.2940 C.ar 1 0.0000 19 C16 2.0539 8.3634 6.5678 C.ar 1 0.0000 20 C17 1.5250 8.3758 5.2765 C.ar 1 0.0000 21 Br1 2.6581 9.9575 7.3372 Br 1 0.0000 22 O1 0.9027 7.9652 2.4359 O.2 1 0.0000 23 C18 1.2230 0.5860 -4.4760 C.2 1 0.0000 24 O2 0.7141 0.6631 -5.5930 O.2 1 0.0000 25 C19 2.0692 -0.6024 -4.1172 C.3 1 0.0000 26 H1 2.3525 2.9612 -2.8443 H 1 0.0000 27 H2 2.9470 1.2837 -2.8016 H 1 0.0000 28 H3 2.3236 2.1819 -0.5274 H 1 0.0000 29 H4 1.4061 0.7271 -0.9871 H 1 0.0000 30 H5 -1.6661 2.7875 -1.9524 H 1 0.0000 31 H6 -1.0822 1.1069 -1.8901 H 1 0.0000 32 H7 0.0036 3.3483 -3.6538 H 1 0.0000 33 H8 -0.9354 1.9352 -4.1930 H 1 0.0000 34 H9 -1.9710 2.9531 0.4753 H 1 0.0000 35 H10 -2.3118 4.6524 2.2411 H 1 0.0000 36 H11 1.6857 6.0751 1.6519 H 1 0.0000 37 H12 2.0510 4.3899 -0.1023 H 1 0.0000 38 H13 -1.3969 6.4355 3.4738 H 1 0.0000 39 H14 0.8106 5.0577 4.9841 H 1 0.0000 40 H15 1.7541 5.0573 7.2718 H 1 0.0000 41 H16 2.5495 7.1773 8.2920 H 1 0.0000 42 H17 1.4754 9.3088 4.7345 H 1 0.0000 43 H18 2.4312 -0.4950 -3.0941 H 1 0.0000 44 H19 2.9184 -0.6624 -4.7985 H 1 0.0000 45 H20 1.4737 -1.5110 -4.1980 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 4 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 15 20 ar 23 19 21 1 24 14 22 2 25 1 23 1 26 23 24 2 27 23 25 1 28 2 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 8 34 1 37 9 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 20 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @MOLECULE Chembridge-6205803_1_5 45 47 0 0 0 SMALL NO_CHARGES VDW energy = -47.758049 @ATOM 1 N1 1.0297 1.5283 -3.6098 N.am 1 0.0000 2 C1 2.0756 1.9231 -2.6607 C.3 1 0.0000 3 C2 1.5720 1.7816 -1.2078 C.3 1 0.0000 4 N2 0.2600 2.5486 -1.0165 N.pl3 1 0.0000 5 C3 -0.7917 2.1447 -2.0535 C.3 1 0.0000 6 C4 -0.2071 2.2954 -3.4664 C.3 1 0.0000 7 C5 0.0620 3.5330 0.0270 C.ar 1 0.0000 8 C6 -1.1139 3.5405 0.8249 C.ar 1 0.0000 9 C7 -1.3091 4.4990 1.8246 C.ar 1 0.0000 10 C8 -0.3387 5.4758 2.0620 C.ar 1 0.0000 11 C9 0.8308 5.4850 1.2943 C.ar 1 0.0000 12 C10 1.0360 4.5318 0.2959 C.ar 1 0.0000 13 N3 -0.5092 6.3704 2.9826 N.am 1 0.0000 14 C11 -1.5977 6.3674 3.7022 C.2 1 0.0000 15 C12 -2.4255 7.6158 3.8177 C.ar 1 0.0000 16 C13 -3.2230 7.8710 4.9657 C.ar 1 0.0000 17 C14 -4.0028 9.0286 5.0665 C.ar 1 0.0000 18 C15 -4.0096 9.9653 4.0317 C.ar 1 0.0000 19 C16 -3.2266 9.7398 2.8929 C.ar 1 0.0000 20 C17 -2.4438 8.5897 2.7836 C.ar 1 0.0000 21 Br1 -3.2305 10.9936 1.5050 Br 1 0.0000 22 O1 -1.9459 5.3426 4.2868 O.2 1 0.0000 23 C18 1.2230 0.5860 -4.4760 C.2 1 0.0000 24 O2 0.2806 -0.1119 -4.8467 O.2 1 0.0000 25 C19 2.5988 0.3444 -5.0289 C.3 1 0.0000 26 H1 2.3525 2.9612 -2.8443 H 1 0.0000 27 H2 2.9470 1.2837 -2.8016 H 1 0.0000 28 H3 2.3236 2.1819 -0.5274 H 1 0.0000 29 H4 1.4061 0.7271 -0.9871 H 1 0.0000 30 H5 -1.6661 2.7875 -1.9524 H 1 0.0000 31 H6 -1.0822 1.1069 -1.8901 H 1 0.0000 32 H7 0.0036 3.3483 -3.6538 H 1 0.0000 33 H8 -0.9354 1.9352 -4.1930 H 1 0.0000 34 H9 -1.8680 2.7874 0.6511 H 1 0.0000 35 H10 -2.2117 4.4861 2.4170 H 1 0.0000 36 H11 1.5823 6.2394 1.4773 H 1 0.0000 37 H12 1.9500 4.5571 -0.2792 H 1 0.0000 38 H13 0.2074 7.0784 3.1445 H 1 0.0000 39 H14 -3.2231 7.1540 5.7730 H 1 0.0000 40 H15 -4.6025 9.2011 5.9478 H 1 0.0000 41 H16 -4.6094 10.8604 4.0999 H 1 0.0000 42 H17 -1.8446 8.4405 1.8973 H 1 0.0000 43 H18 3.2980 1.0550 -4.5868 H 1 0.0000 44 H19 2.5833 0.4757 -6.1113 H 1 0.0000 45 H20 2.9138 -0.6708 -4.7906 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 4 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 15 20 ar 23 19 21 1 24 14 22 2 25 1 23 1 26 23 24 2 27 23 25 1 28 2 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 8 34 1 37 9 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 20 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @MOLECULE Chembridge-6205803_1_6 45 47 0 0 0 SMALL NO_CHARGES VDW energy = -46.745888 @ATOM 1 N1 1.0297 1.5283 -3.6098 N.am 1 0.0000 2 C1 2.0756 1.9231 -2.6607 C.3 1 0.0000 3 C2 1.5720 1.7816 -1.2078 C.3 1 0.0000 4 N2 0.2600 2.5486 -1.0165 N.pl3 1 0.0000 5 C3 -0.7917 2.1447 -2.0535 C.3 1 0.0000 6 C4 -0.2071 2.2954 -3.4664 C.3 1 0.0000 7 C5 0.0620 3.5330 0.0270 C.ar 1 0.0000 8 C6 1.1333 4.3393 0.4977 C.ar 1 0.0000 9 C7 0.9432 5.2815 1.5138 C.ar 1 0.0000 10 C8 -0.3188 5.4514 2.0887 C.ar 1 0.0000 11 C9 -1.3909 4.6744 1.6375 C.ar 1 0.0000 12 C10 -1.2122 3.7330 0.6228 C.ar 1 0.0000 13 N3 -0.5067 6.3183 3.0322 N.am 1 0.0000 14 C11 -1.6919 6.4644 3.5581 C.2 1 0.0000 15 C12 -2.3901 5.2863 4.1759 C.ar 1 0.0000 16 C13 -1.6621 4.2453 4.8126 C.ar 1 0.0000 17 C14 -2.3133 3.1428 5.3770 C.ar 1 0.0000 18 C15 -3.7048 3.0454 5.3273 C.ar 1 0.0000 19 C16 -4.4451 4.0620 4.7113 C.ar 1 0.0000 20 C17 -3.8055 5.1667 4.1474 C.ar 1 0.0000 21 Br1 -6.3101 3.9372 4.6448 Br 1 0.0000 22 O1 -2.2381 7.5666 3.5474 O.2 1 0.0000 23 C18 1.2230 0.5860 -4.4760 C.2 1 0.0000 24 O2 1.5480 -0.5388 -4.0995 O.2 1 0.0000 25 C19 1.0504 0.8660 -5.9419 C.3 1 0.0000 26 H1 2.3525 2.9612 -2.8443 H 1 0.0000 27 H2 2.9470 1.2837 -2.8016 H 1 0.0000 28 H3 2.3236 2.1819 -0.5274 H 1 0.0000 29 H4 1.4061 0.7271 -0.9871 H 1 0.0000 30 H5 -1.6661 2.7875 -1.9524 H 1 0.0000 31 H6 -1.0822 1.1069 -1.8901 H 1 0.0000 32 H7 0.0036 3.3483 -3.6538 H 1 0.0000 33 H8 -0.9354 1.9352 -4.1930 H 1 0.0000 34 H9 2.1116 4.2176 0.0570 H 1 0.0000 35 H10 1.7728 5.8815 1.8566 H 1 0.0000 36 H11 -2.3675 4.8052 2.0808 H 1 0.0000 37 H12 -2.0573 3.1494 0.2883 H 1 0.0000 38 H13 0.2722 6.8881 3.3636 H 1 0.0000 39 H14 -0.5854 4.3120 4.8587 H 1 0.0000 40 H15 -1.7395 2.3625 5.8545 H 1 0.0000 41 H16 -4.2157 2.1977 5.7585 H 1 0.0000 42 H17 -4.3986 5.9403 3.6821 H 1 0.0000 43 H18 0.7629 1.9087 -6.0812 H 1 0.0000 44 H19 0.2725 0.2176 -6.3462 H 1 0.0000 45 H20 1.9886 0.6756 -6.4618 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 4 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 15 20 ar 23 19 21 1 24 14 22 2 25 1 23 1 26 23 24 2 27 23 25 1 28 2 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 8 34 1 37 9 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 20 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @MOLECULE Chembridge-6205803_1_7 45 47 0 0 0 SMALL NO_CHARGES VDW energy = -44.380964 @ATOM 1 N1 1.0297 1.5283 -3.6098 N.am 1 0.0000 2 C1 2.0756 1.9231 -2.6607 C.3 1 0.0000 3 C2 1.5720 1.7816 -1.2078 C.3 1 0.0000 4 N2 0.2600 2.5486 -1.0165 N.pl3 1 0.0000 5 C3 -0.7917 2.1447 -2.0535 C.3 1 0.0000 6 C4 -0.2071 2.2954 -3.4664 C.3 1 0.0000 7 C5 0.0620 3.5330 0.0270 C.ar 1 0.0000 8 C6 1.1417 4.3099 0.5270 C.ar 1 0.0000 9 C7 0.9512 5.2521 1.5430 C.ar 1 0.0000 10 C8 -0.3195 5.4512 2.0888 C.ar 1 0.0000 11 C9 -1.3997 4.7034 1.6084 C.ar 1 0.0000 12 C10 -1.2206 3.7624 0.5935 C.ar 1 0.0000 13 N3 -0.5079 6.3183 3.0320 N.am 1 0.0000 14 C11 -1.7013 6.4918 3.5304 C.2 1 0.0000 15 C12 -2.3885 7.8204 3.3894 C.ar 1 0.0000 16 C13 -2.4665 8.4835 2.1352 C.ar 1 0.0000 17 C14 -3.0965 9.7265 2.0080 C.ar 1 0.0000 18 C15 -3.6687 10.3433 3.1217 C.ar 1 0.0000 19 C16 -3.6110 9.7065 4.3675 C.ar 1 0.0000 20 C17 -2.9870 8.4658 4.5046 C.ar 1 0.0000 21 Br1 -4.3788 10.5278 5.8623 Br 1 0.0000 22 O1 -2.2636 5.5679 4.1164 O.2 1 0.0000 23 C18 1.2230 0.5860 -4.4760 C.2 1 0.0000 24 O2 2.3670 0.2273 -4.7501 O.2 1 0.0000 25 C19 0.0498 -0.0699 -5.1471 C.3 1 0.0000 26 H1 2.3525 2.9612 -2.8443 H 1 0.0000 27 H2 2.9470 1.2837 -2.8016 H 1 0.0000 28 H3 2.3236 2.1819 -0.5274 H 1 0.0000 29 H4 1.4061 0.7271 -0.9871 H 1 0.0000 30 H5 -1.6661 2.7875 -1.9524 H 1 0.0000 31 H6 -1.0822 1.1069 -1.8901 H 1 0.0000 32 H7 0.0036 3.3483 -3.6538 H 1 0.0000 33 H8 -0.9354 1.9352 -4.1930 H 1 0.0000 34 H9 2.1268 4.1656 0.1090 H 1 0.0000 35 H10 1.7872 5.8295 1.9084 H 1 0.0000 36 H11 -2.3830 4.8569 2.0291 H 1 0.0000 37 H12 -2.0719 3.2018 0.2362 H 1 0.0000 38 H13 0.2769 6.8667 3.3846 H 1 0.0000 39 H14 -2.0292 8.0141 1.2668 H 1 0.0000 40 H15 -3.1424 10.2130 1.0450 H 1 0.0000 41 H16 -4.1553 11.3030 3.0335 H 1 0.0000 42 H17 -2.9595 7.9923 5.4751 H 1 0.0000 43 H18 -0.8750 0.3764 -4.7799 H 1 0.0000 44 H19 0.0526 -1.1368 -4.9219 H 1 0.0000 45 H20 0.1194 0.0741 -6.2246 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 4 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 15 20 ar 23 19 21 1 24 14 22 2 25 1 23 1 26 23 24 2 27 23 25 1 28 2 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 8 34 1 37 9 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 20 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @MOLECULE Chembridge-6205803_1_8 45 47 0 0 0 SMALL NO_CHARGES VDW energy = -42.802997 @ATOM 1 N1 1.0297 1.5283 -3.6098 N.am 1 0.0000 2 C1 2.0756 1.9231 -2.6607 C.3 1 0.0000 3 C2 1.5720 1.7816 -1.2078 C.3 1 0.0000 4 N2 0.2600 2.5486 -1.0165 N.pl3 1 0.0000 5 C3 -0.7917 2.1447 -2.0535 C.3 1 0.0000 6 C4 -0.2071 2.2954 -3.4664 C.3 1 0.0000 7 C5 0.0620 3.5330 0.0270 C.ar 1 0.0000 8 C6 0.8611 3.5379 1.2020 C.ar 1 0.0000 9 C7 0.6611 4.4821 2.2144 C.ar 1 0.0000 10 C8 -0.3374 5.4509 2.0858 C.ar 1 0.0000 11 C9 -1.1326 5.4710 0.9350 C.ar 1 0.0000 12 C10 -0.9397 4.5347 -0.0817 C.ar 1 0.0000 13 N3 -0.5343 6.3284 3.0174 N.am 1 0.0000 14 C11 0.2039 6.3152 4.0933 C.2 1 0.0000 15 C12 0.7677 7.5988 4.6334 C.ar 1 0.0000 16 C13 1.8276 7.6009 5.5798 C.ar 1 0.0000 17 C14 2.3434 8.7970 6.0910 C.ar 1 0.0000 18 C15 1.8232 10.0233 5.6741 C.ar 1 0.0000 19 C16 0.7830 10.0478 4.7370 C.ar 1 0.0000 20 C17 0.2630 8.8607 4.2195 C.ar 1 0.0000 21 Br1 0.0845 11.6888 4.1734 Br 1 0.0000 22 O1 0.4391 5.2518 4.6651 O.2 1 0.0000 23 C18 1.2230 0.5860 -4.4760 C.2 1 0.0000 24 O2 1.6541 -0.5065 -4.1109 O.2 1 0.0000 25 C19 0.9208 0.8265 -5.9278 C.3 1 0.0000 26 H1 2.3525 2.9612 -2.8443 H 1 0.0000 27 H2 2.9470 1.2837 -2.8016 H 1 0.0000 28 H3 2.3236 2.1819 -0.5274 H 1 0.0000 29 H4 1.4061 0.7271 -0.9871 H 1 0.0000 30 H5 -1.6661 2.7875 -1.9524 H 1 0.0000 31 H6 -1.0822 1.1069 -1.8901 H 1 0.0000 32 H7 0.0036 3.3483 -3.6538 H 1 0.0000 33 H8 -0.9354 1.9352 -4.1930 H 1 0.0000 34 H9 1.6376 2.7952 1.3090 H 1 0.0000 35 H10 1.2794 4.4649 3.0994 H 1 0.0000 36 H11 -1.9047 6.2200 0.8339 H 1 0.0000 37 H12 -1.5633 4.5750 -0.9628 H 1 0.0000 38 H13 -1.2678 7.0296 2.9106 H 1 0.0000 39 H14 2.2389 6.6578 5.9072 H 1 0.0000 40 H15 3.1481 8.7745 6.8107 H 1 0.0000 41 H16 2.2137 10.9512 6.0643 H 1 0.0000 42 H17 -0.5361 8.9056 3.4940 H 1 0.0000 43 H18 0.5508 1.8440 -6.0582 H 1 0.0000 44 H19 0.1623 0.1184 -6.2630 H 1 0.0000 45 H20 1.8281 0.6922 -6.5156 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 4 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 15 20 ar 23 19 21 1 24 14 22 2 25 1 23 1 26 23 24 2 27 23 25 1 28 2 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 8 34 1 37 9 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 20 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @MOLECULE Chembridge-6205803_1_9 45 47 0 0 0 SMALL NO_CHARGES VDW energy = -42.281669 @ATOM 1 N1 1.0297 1.5283 -3.6098 N.am 1 0.0000 2 C1 2.0756 1.9231 -2.6607 C.3 1 0.0000 3 C2 1.5720 1.7816 -1.2078 C.3 1 0.0000 4 N2 0.2600 2.5486 -1.0165 N.pl3 1 0.0000 5 C3 -0.7917 2.1447 -2.0535 C.3 1 0.0000 6 C4 -0.2071 2.2954 -3.4664 C.3 1 0.0000 7 C5 0.0620 3.5330 0.0270 C.ar 1 0.0000 8 C6 1.1616 4.1280 0.7024 C.ar 1 0.0000 9 C7 0.9687 5.0700 1.7181 C.ar 1 0.0000 10 C8 -0.3236 5.4500 2.0892 C.ar 1 0.0000 11 C9 -1.4223 4.8836 1.4342 C.ar 1 0.0000 12 C10 -1.2405 3.9444 0.4180 C.ar 1 0.0000 13 N3 -0.5152 6.3189 3.0301 N.am 1 0.0000 14 C11 0.5052 6.8511 3.6449 C.2 1 0.0000 15 C12 1.5817 7.5408 2.8559 C.ar 1 0.0000 16 C13 2.9045 7.6642 3.3599 C.ar 1 0.0000 17 C14 3.9030 8.3174 2.6288 C.ar 1 0.0000 18 C15 3.6161 8.8632 1.3766 C.ar 1 0.0000 19 C16 2.3215 8.7485 0.8552 C.ar 1 0.0000 20 C17 1.3192 8.0970 1.5752 C.ar 1 0.0000 21 Br1 1.9331 9.4758 -0.8236 Br 1 0.0000 22 O1 0.5864 6.7876 4.8707 O.2 1 0.0000 23 C18 1.2230 0.5860 -4.4760 C.2 1 0.0000 24 O2 2.0749 0.7213 -5.3526 O.2 1 0.0000 25 C19 0.4066 -0.6735 -4.4108 C.3 1 0.0000 26 H1 2.3525 2.9612 -2.8443 H 1 0.0000 27 H2 2.9470 1.2837 -2.8016 H 1 0.0000 28 H3 2.3236 2.1819 -0.5274 H 1 0.0000 29 H4 1.4061 0.7271 -0.9871 H 1 0.0000 30 H5 -1.6661 2.7875 -1.9524 H 1 0.0000 31 H6 -1.0822 1.1069 -1.8901 H 1 0.0000 32 H7 0.0036 3.3483 -3.6538 H 1 0.0000 33 H8 -0.9354 1.9352 -4.1930 H 1 0.0000 34 H9 2.1643 3.8432 0.4203 H 1 0.0000 35 H10 1.8197 5.5072 2.2187 H 1 0.0000 36 H11 -2.4222 5.1771 1.7196 H 1 0.0000 37 H12 -2.1051 3.5260 -0.0760 H 1 0.0000 38 H13 -1.4646 6.5864 3.2913 H 1 0.0000 39 H14 3.1377 7.2435 4.3265 H 1 0.0000 40 H15 4.9012 8.4007 3.0323 H 1 0.0000 41 H16 4.3796 9.3704 0.8062 H 1 0.0000 42 H17 0.3295 8.0172 1.1497 H 1 0.0000 43 H18 -0.2907 -0.6116 -3.5747 H 1 0.0000 44 H19 1.0686 -1.5283 -4.2693 H 1 0.0000 45 H20 -0.1500 -0.7949 -5.3393 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 4 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 15 20 ar 23 19 21 1 24 14 22 2 25 1 23 1 26 23 24 2 27 23 25 1 28 2 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 8 34 1 37 9 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 20 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @MOLECULE Chembridge-6205803_1_10 45 47 0 0 0 SMALL NO_CHARGES VDW energy = -37.752464 @ATOM 1 N1 1.0297 1.5283 -3.6098 N.am 1 0.0000 2 C1 2.0756 1.9231 -2.6607 C.3 1 0.0000 3 C2 1.5720 1.7816 -1.2078 C.3 1 0.0000 4 N2 0.2600 2.5486 -1.0165 N.pl3 1 0.0000 5 C3 -0.7917 2.1447 -2.0535 C.3 1 0.0000 6 C4 -0.2071 2.2954 -3.4664 C.3 1 0.0000 7 C5 0.0620 3.5330 0.0270 C.ar 1 0.0000 8 C6 1.1619 4.1588 0.6734 C.ar 1 0.0000 9 C7 0.9694 5.1008 1.6892 C.ar 1 0.0000 10 C8 -0.3229 5.4502 2.0891 C.ar 1 0.0000 11 C9 -1.4222 4.8530 1.4630 C.ar 1 0.0000 12 C10 -1.2408 3.9136 0.4470 C.ar 1 0.0000 13 N3 -0.5140 6.3187 3.0304 N.am 1 0.0000 14 C11 -1.7277 6.6337 3.3916 C.2 1 0.0000 15 C12 -2.0614 6.7908 4.8480 C.ar 1 0.0000 16 C13 -2.9526 7.8020 5.2977 C.ar 1 0.0000 17 C14 -3.2530 7.9546 6.6559 C.ar 1 0.0000 18 C15 -2.6792 7.1058 7.6038 C.ar 1 0.0000 19 C16 -1.8031 6.0970 7.1847 C.ar 1 0.0000 20 C17 -1.4987 5.9350 5.8325 C.ar 1 0.0000 21 Br1 -1.0339 4.9555 8.4511 Br 1 0.0000 22 O1 -2.5991 6.8013 2.5396 O.2 1 0.0000 23 C18 1.2230 0.5860 -4.4760 C.2 1 0.0000 24 O2 1.9601 -0.3597 -4.2023 O.2 1 0.0000 25 C19 0.5469 0.6472 -5.8162 C.3 1 0.0000 26 H1 2.3525 2.9612 -2.8443 H 1 0.0000 27 H2 2.9470 1.2837 -2.8016 H 1 0.0000 28 H3 2.3236 2.1819 -0.5274 H 1 0.0000 29 H4 1.4061 0.7271 -0.9871 H 1 0.0000 30 H5 -1.6661 2.7875 -1.9524 H 1 0.0000 31 H6 -1.0822 1.1069 -1.8901 H 1 0.0000 32 H7 0.0036 3.3483 -3.6538 H 1 0.0000 33 H8 -0.9354 1.9352 -4.1930 H 1 0.0000 34 H9 2.1645 3.8978 0.3688 H 1 0.0000 35 H10 1.8207 5.5617 2.1674 H 1 0.0000 36 H11 -2.4221 5.1228 1.7709 H 1 0.0000 37 H12 -2.1061 3.4711 -0.0244 H 1 0.0000 38 H13 0.2848 6.7576 3.4891 H 1 0.0000 39 H14 -3.4039 8.4625 4.5725 H 1 0.0000 40 H15 -3.9321 8.7313 6.9752 H 1 0.0000 41 H16 -2.9038 7.2172 8.6540 H 1 0.0000 42 H17 -0.8237 5.1465 5.5334 H 1 0.0000 43 H18 -0.0613 1.5504 -5.8754 H 1 0.0000 44 H19 -0.0903 -0.2287 -5.9417 H 1 0.0000 45 H20 1.2998 0.6644 -6.6033 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 4 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 7 12 ar 14 10 13 1 15 13 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 15 20 ar 23 19 21 1 24 14 22 2 25 1 23 1 26 23 24 2 27 23 25 1 28 2 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 8 34 1 37 9 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 20 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @MOLECULE Specs-AQ-750/42210767_1_1 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -64.093528 @ATOM 1 S1 3.5131 -10.2923 -3.0835 S.o2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.pl3 1 0.0000 3 C1 1.5716 -10.3930 -4.7434 C.ar 1 0.0000 4 C2 0.3935 -9.8550 -4.2218 C.ar 1 0.0000 5 C3 -0.8347 -10.4535 -4.5257 C.ar 1 0.0000 6 C4 -0.8826 -11.5807 -5.3504 C.ar 1 0.0000 7 C5 0.3067 -12.1040 -5.8714 C.ar 1 0.0000 8 C6 1.5358 -11.5143 -5.5752 C.ar 1 0.0000 9 C7 -2.0772 -12.1780 -5.6549 C.2 1 0.0000 10 N2 -2.1044 -13.2297 -6.4252 N.am 1 0.0000 11 C8 -2.7946 -13.1743 -7.7088 C.ar 1 0.0000 12 C9 -3.6041 -14.3339 -8.2241 C.ar 1 0.0000 13 C10 -3.2164 -14.7070 -9.6643 C.ar 1 0.0000 14 C11 -3.2651 -13.4591 -10.5359 C.ar 1 0.0000 15 S2 -2.6888 -13.6461 -12.2326 S.2 1 0.0000 16 C12 -2.0520 -11.9646 -12.3755 C.ar 1 0.0000 17 N3 -2.1890 -11.3120 -11.0180 N.ar 1 0.0000 18 C13 -2.3206 -12.4042 -9.9829 C.ar 1 0.0000 19 C14 -2.7355 -11.9545 -8.5893 C.ar 1 0.0000 20 C15 -1.4699 -11.1993 -13.5170 C.3 1 0.0000 21 O1 -3.1259 -11.7218 -5.1993 O.2 1 0.0000 22 C16 2.3960 -11.1960 -1.9990 C.ar 1 0.0000 23 C17 2.5495 -12.5910 -1.7753 C.ar 1 0.0000 24 C18 1.6730 -13.2959 -0.9416 C.ar 1 0.0000 25 C19 0.6222 -12.6309 -0.3043 C.ar 1 0.0000 26 C20 0.4551 -11.2557 -0.5038 C.ar 1 0.0000 27 C21 1.3235 -10.5444 -1.3311 C.ar 1 0.0000 28 Cl1 -0.8295 -10.4401 0.2771 Cl 1 0.0000 29 O2 3.9876 -9.1330 -2.4145 O.2 1 0.0000 30 O3 4.6120 -11.1226 -3.4289 O.2 1 0.0000 31 H1 3.1068 -9.1390 -5.0710 H 1 0.0000 32 H2 0.4201 -8.9830 -3.5859 H 1 0.0000 33 H3 -1.7496 -10.0454 -4.1238 H 1 0.0000 34 H4 0.2704 -12.9752 -6.5094 H 1 0.0000 35 H5 2.4551 -11.9108 -5.9794 H 1 0.0000 36 H6 -1.6439 -14.0912 -6.1312 H 1 0.0000 37 H7 -4.3777 -14.8919 -7.7177 H 1 0.0000 38 H8 -2.9374 -15.6542 -10.1003 H 1 0.0000 39 H9 -2.9727 -10.9845 -8.1767 H 1 0.0000 40 H10 -1.2050 -10.1969 -13.1835 H 1 0.0000 41 H11 -2.2025 -11.1322 -14.3220 H 1 0.0000 42 H12 -0.5792 -11.7105 -13.8805 H 1 0.0000 43 H13 3.3603 -13.1126 -2.2612 H 1 0.0000 44 H14 1.8064 -14.3560 -0.7882 H 1 0.0000 45 H15 -0.0617 -13.1655 0.3385 H 1 0.0000 46 H16 1.1763 -9.4825 -1.4647 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_1_2 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -63.419464 @ATOM 1 S1 3.5131 -10.2923 -3.0835 S.o2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.pl3 1 0.0000 3 C1 2.6129 -10.6721 -5.4458 C.ar 1 0.0000 4 C2 1.4703 -11.4639 -5.5769 C.ar 1 0.0000 5 C3 1.3718 -12.3655 -6.6429 C.ar 1 0.0000 6 C4 2.4089 -12.4699 -7.5738 C.ar 1 0.0000 7 C5 3.5448 -11.6640 -7.4325 C.ar 1 0.0000 8 C6 3.6524 -10.7616 -6.3741 C.ar 1 0.0000 9 C7 2.3270 -13.3492 -8.6209 C.2 1 0.0000 10 N2 3.3039 -13.4349 -9.4803 N.am 1 0.0000 11 C8 3.0350 -13.2843 -10.9058 C.ar 1 0.0000 12 C9 2.2038 -12.1487 -11.4399 C.ar 1 0.0000 13 C10 1.0911 -12.6459 -12.3772 C.ar 1 0.0000 14 C11 1.6995 -13.5465 -13.4440 C.ar 1 0.0000 15 S2 0.5409 -14.3664 -14.5536 S.2 1 0.0000 16 C12 1.5527 -15.8414 -14.7861 C.ar 1 0.0000 17 N3 2.7485 -15.7191 -13.8680 N.ar 1 0.0000 18 C13 2.4108 -14.7187 -12.7878 C.ar 1 0.0000 19 C14 3.5738 -14.2559 -11.9218 C.ar 1 0.0000 20 C15 1.4017 -17.0417 -15.6602 C.3 1 0.0000 21 O1 1.3303 -14.0601 -8.7497 O.2 1 0.0000 22 C16 2.3960 -11.1960 -1.9990 C.ar 1 0.0000 23 C17 2.6875 -12.5206 -1.5744 C.ar 1 0.0000 24 C18 1.8125 -13.2277 -0.7411 C.ar 1 0.0000 25 C19 0.6253 -12.6342 -0.3039 C.ar 1 0.0000 26 C20 0.3199 -11.3280 -0.7032 C.ar 1 0.0000 27 C21 1.1856 -10.6149 -1.5319 C.ar 1 0.0000 28 Cl1 -1.1319 -10.5998 -0.1675 Cl 1 0.0000 29 O2 3.9876 -9.1330 -2.4145 O.2 1 0.0000 30 O3 4.6120 -11.1226 -3.4289 O.2 1 0.0000 31 H1 2.2870 -8.9199 -4.5182 H 1 0.0000 32 H2 0.6629 -11.3886 -4.8644 H 1 0.0000 33 H3 0.4932 -12.9834 -6.7495 H 1 0.0000 34 H4 4.3469 -11.7439 -8.1520 H 1 0.0000 35 H5 4.5239 -10.1339 -6.2644 H 1 0.0000 36 H6 4.2560 -13.6074 -9.1569 H 1 0.0000 37 H7 2.3042 -11.0915 -11.2440 H 1 0.0000 38 H8 0.0282 -12.4580 -12.3775 H 1 0.0000 39 H9 4.6272 -14.4959 -11.9269 H 1 0.0000 40 H10 2.2432 -17.7144 -15.5005 H 1 0.0000 41 H11 1.3789 -16.7308 -16.7052 H 1 0.0000 42 H12 0.4723 -17.5548 -15.4153 H 1 0.0000 43 H13 3.6039 -12.9860 -1.9049 H 1 0.0000 44 H14 2.0523 -14.2340 -0.4332 H 1 0.0000 45 H15 -0.0585 -13.1717 0.3366 H 1 0.0000 46 H16 0.9296 -9.6061 -1.8219 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_1_3 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -62.061979 @ATOM 1 S1 3.5131 -10.2923 -3.0835 S.o2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.pl3 1 0.0000 3 C1 2.6789 -10.6415 -5.4746 C.ar 1 0.0000 4 C2 1.9588 -11.8354 -5.3990 C.ar 1 0.0000 5 C3 1.9363 -12.7008 -6.4987 C.ar 1 0.0000 6 C4 2.6270 -12.3704 -7.6678 C.ar 1 0.0000 7 C5 3.3385 -11.1664 -7.7304 C.ar 1 0.0000 8 C6 3.3664 -10.2965 -6.6402 C.ar 1 0.0000 9 C7 2.6154 -13.2085 -8.7512 C.2 1 0.0000 10 N2 1.9540 -14.3312 -8.7019 N.am 1 0.0000 11 C8 2.6253 -15.5537 -8.2753 C.ar 1 0.0000 12 C9 2.0912 -16.9158 -8.6285 C.ar 1 0.0000 13 C10 1.9774 -17.8236 -7.3929 C.ar 1 0.0000 14 C11 3.3090 -17.8337 -6.6538 C.ar 1 0.0000 15 S2 3.3443 -18.7136 -5.0821 S.2 1 0.0000 16 C12 4.5756 -17.6382 -4.3200 C.ar 1 0.0000 17 N3 4.8484 -16.5069 -5.2862 N.ar 1 0.0000 18 C13 3.6855 -16.4185 -6.2462 C.ar 1 0.0000 19 C14 3.8895 -15.5208 -7.4582 C.ar 1 0.0000 20 C15 5.2923 -17.6927 -3.0120 C.3 1 0.0000 21 O1 3.2291 -12.9005 -9.7729 O.2 1 0.0000 22 C16 2.3960 -11.1960 -1.9990 C.ar 1 0.0000 23 C17 2.8133 -12.3744 -1.3231 C.ar 1 0.0000 24 C18 1.9404 -13.0840 -0.4895 C.ar 1 0.0000 25 C19 0.6295 -12.6377 -0.3024 C.ar 1 0.0000 26 C20 0.1977 -11.4756 -0.9521 C.ar 1 0.0000 27 C21 1.0599 -10.7611 -1.7832 C.ar 1 0.0000 28 Cl1 -1.4059 -10.9272 -0.7226 Cl 1 0.0000 29 O2 3.9876 -9.1330 -2.4145 O.2 1 0.0000 30 O3 4.6120 -11.1226 -3.4289 O.2 1 0.0000 31 H1 2.2350 -8.9441 -4.4955 H 1 0.0000 32 H2 1.4201 -12.0981 -4.5011 H 1 0.0000 33 H3 1.3846 -13.6271 -6.4471 H 1 0.0000 34 H4 3.8723 -10.9100 -8.6341 H 1 0.0000 35 H5 3.9089 -9.3642 -6.6859 H 1 0.0000 36 H6 0.9677 -14.3557 -8.9615 H 1 0.0000 37 H7 1.7999 -17.2936 -9.5973 H 1 0.0000 38 H8 1.1498 -18.4030 -7.0130 H 1 0.0000 39 H9 4.7255 -14.9218 -7.7895 H 1 0.0000 40 H10 5.9660 -16.8406 -2.9322 H 1 0.0000 41 H11 5.8675 -18.6171 -2.9501 H 1 0.0000 42 H12 4.5676 -17.6627 -2.1991 H 1 0.0000 43 H13 3.8253 -12.7251 -1.4594 H 1 0.0000 44 H14 2.2776 -13.9785 0.0118 H 1 0.0000 45 H15 -0.0532 -13.1790 0.3360 H 1 0.0000 46 H16 0.7040 -9.8642 -2.2693 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_1_4 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -61.842087 @ATOM 1 S1 3.5131 -10.2923 -3.0835 S.o2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.pl3 1 0.0000 3 C1 3.3607 -9.3376 -5.4500 C.ar 1 0.0000 4 C2 3.7491 -10.1577 -6.5112 C.ar 1 0.0000 5 C3 4.4641 -9.6106 -7.5828 C.ar 1 0.0000 6 C4 4.7840 -8.2502 -7.5934 C.ar 1 0.0000 7 C5 4.3813 -7.4397 -6.5254 C.ar 1 0.0000 8 C6 3.6675 -7.9751 -5.4530 C.ar 1 0.0000 9 C7 5.4848 -7.7015 -8.6346 C.2 1 0.0000 10 N2 5.8625 -8.4489 -9.6341 N.am 1 0.0000 11 C8 4.9613 -8.6696 -10.7594 C.ar 1 0.0000 12 C9 3.9941 -7.6120 -11.2195 C.ar 1 0.0000 13 C10 2.5651 -8.1633 -11.3538 C.ar 1 0.0000 14 C11 2.5912 -9.4199 -12.2138 C.ar 1 0.0000 15 S2 1.0364 -10.3172 -12.3654 S.2 1 0.0000 16 C12 1.8002 -11.9445 -12.5131 C.ar 1 0.0000 17 N3 3.2879 -11.7664 -12.3071 N.ar 1 0.0000 18 C13 3.5090 -10.4570 -11.5871 C.ar 1 0.0000 19 C14 4.9485 -9.9671 -11.5230 C.ar 1 0.0000 20 C15 1.2404 -13.3018 -12.7814 C.3 1 0.0000 21 O1 5.7570 -6.5010 -8.6270 O.2 1 0.0000 22 C16 2.3960 -11.1960 -1.9990 C.ar 1 0.0000 23 C17 1.3225 -11.9679 -2.5200 C.ar 1 0.0000 24 C18 0.4464 -12.6606 -1.6757 C.ar 1 0.0000 25 C19 0.6173 -12.6074 -0.2898 C.ar 1 0.0000 26 C20 1.6717 -11.8594 0.2464 C.ar 1 0.0000 27 C21 2.5505 -11.1672 -0.5861 C.ar 1 0.0000 28 Cl1 1.8832 -11.7950 1.9423 Cl 1 0.0000 29 O2 3.9876 -9.1330 -2.4145 O.2 1 0.0000 30 O3 4.6120 -11.1226 -3.4289 O.2 1 0.0000 31 H1 1.6988 -9.9708 -4.5153 H 1 0.0000 32 H2 3.5046 -11.2091 -6.5132 H 1 0.0000 33 H3 4.7707 -10.2386 -8.4055 H 1 0.0000 34 H4 4.6278 -6.3879 -6.5330 H 1 0.0000 35 H5 3.3497 -7.3528 -4.6299 H 1 0.0000 36 H6 6.7872 -8.8797 -9.6300 H 1 0.0000 37 H7 4.1903 -6.5753 -11.4493 H 1 0.0000 38 H8 1.6281 -7.8083 -10.9525 H 1 0.0000 39 H9 5.8739 -10.3711 -11.9074 H 1 0.0000 40 H10 2.0488 -14.0315 -12.7922 H 1 0.0000 41 H11 0.7369 -13.3036 -13.7487 H 1 0.0000 42 H12 0.5252 -13.5605 -12.0012 H 1 0.0000 43 H13 1.1845 -12.0170 -3.5896 H 1 0.0000 44 H14 -0.3644 -13.2384 -2.0928 H 1 0.0000 45 H15 -0.0546 -13.1354 0.3709 H 1 0.0000 46 H16 3.3596 -10.6011 -0.1478 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_1_5 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -60.781401 @ATOM 1 S1 3.5131 -10.2923 -3.0835 S.o2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.pl3 1 0.0000 3 C1 1.7387 -8.9910 -4.3847 C.ar 1 0.0000 4 C2 2.0108 -7.6631 -4.0495 C.ar 1 0.0000 5 C3 0.9607 -6.7419 -3.9637 C.ar 1 0.0000 6 C4 -0.3527 -7.1471 -4.2164 C.ar 1 0.0000 7 C5 -0.6084 -8.4803 -4.5582 C.ar 1 0.0000 8 C6 0.4313 -9.4061 -4.6474 C.ar 1 0.0000 9 C7 -1.3906 -6.2569 -4.1343 C.2 1 0.0000 10 N2 -2.6104 -6.6514 -4.3724 N.am 1 0.0000 11 C8 -3.6290 -6.5342 -3.3351 C.ar 1 0.0000 12 C9 -4.9682 -7.2100 -3.4595 C.ar 1 0.0000 13 C10 -6.1277 -6.2331 -3.2041 C.ar 1 0.0000 14 C11 -5.8967 -5.5159 -1.8806 C.ar 1 0.0000 15 S2 -7.0625 -4.2060 -1.4672 S.2 1 0.0000 16 C12 -5.8671 -3.2020 -0.5637 C.ar 1 0.0000 17 N3 -4.5150 -3.8627 -0.7153 N.ar 1 0.0000 18 C13 -4.5701 -4.7748 -1.9181 C.ar 1 0.0000 19 C14 -3.3974 -5.7310 -2.0830 C.ar 1 0.0000 20 C15 -5.9996 -1.9452 0.2302 C.3 1 0.0000 21 O1 -1.1712 -5.0833 -3.8341 O.2 1 0.0000 22 C16 2.3960 -11.1960 -1.9990 C.ar 1 0.0000 23 C17 2.5106 -12.6017 -1.8243 C.ar 1 0.0000 24 C18 1.6338 -13.3061 -0.9905 C.ar 1 0.0000 25 C19 0.6215 -12.6300 -0.3043 C.ar 1 0.0000 26 C20 0.4933 -11.2444 -0.4550 C.ar 1 0.0000 27 C21 1.3624 -10.5337 -1.2820 C.ar 1 0.0000 28 Cl1 -0.7440 -10.4155 0.3857 Cl 1 0.0000 29 O2 3.9876 -9.1330 -2.4145 O.2 1 0.0000 30 O3 4.6120 -11.1226 -3.4289 O.2 1 0.0000 31 H1 2.9760 -10.2427 -5.3538 H 1 0.0000 32 H2 3.0223 -7.3400 -3.8549 H 1 0.0000 33 H3 1.1624 -5.7143 -3.7020 H 1 0.0000 34 H4 -1.6234 -8.7943 -4.7542 H 1 0.0000 35 H5 0.2398 -10.4340 -4.9164 H 1 0.0000 36 H6 -2.8531 -7.0422 -5.2829 H 1 0.0000 37 H7 -5.1814 -8.2423 -3.6940 H 1 0.0000 38 H8 -7.0063 -6.0078 -3.7891 H 1 0.0000 39 H9 -2.5095 -5.9044 -1.4923 H 1 0.0000 40 H10 -5.0240 -1.6586 0.6205 H 1 0.0000 41 H11 -6.6884 -2.1092 1.0597 H 1 0.0000 42 H12 -6.3852 -1.1511 -0.4083 H 1 0.0000 43 H13 3.2915 -13.1320 -2.3483 H 1 0.0000 44 H14 1.7371 -14.3743 -0.8748 H 1 0.0000 45 H15 -0.0623 -13.1639 0.3392 H 1 0.0000 46 H16 1.2458 -9.4638 -1.3775 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_1_6 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -60.766031 @ATOM 1 S1 3.5131 -10.2923 -3.0835 S.o2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.pl3 1 0.0000 3 C1 3.3704 -9.4283 -5.4852 C.ar 1 0.0000 4 C2 3.7449 -10.3353 -6.4785 C.ar 1 0.0000 5 C3 4.4702 -9.8861 -7.5880 C.ar 1 0.0000 6 C4 4.8141 -8.5366 -7.7039 C.ar 1 0.0000 7 C5 4.4251 -7.6383 -6.7030 C.ar 1 0.0000 8 C6 3.7012 -8.0758 -5.5937 C.ar 1 0.0000 9 C7 5.5253 -8.0831 -8.7832 C.2 1 0.0000 10 N2 5.8389 -6.8208 -8.8756 N.am 1 0.0000 11 C8 5.2001 -5.9839 -9.8849 C.ar 1 0.0000 12 C9 3.8174 -6.2802 -10.4007 C.ar 1 0.0000 13 C10 3.7730 -6.3027 -11.9374 C.ar 1 0.0000 14 C11 4.3921 -5.0196 -12.4757 C.ar 1 0.0000 15 S2 4.5850 -4.9141 -14.2639 S.2 1 0.0000 16 C12 6.0773 -3.9025 -14.2082 C.ar 1 0.0000 17 N3 6.4803 -3.7701 -12.7564 N.ar 1 0.0000 18 C13 5.8242 -4.8895 -11.9829 C.ar 1 0.0000 19 C14 5.8880 -4.7775 -10.4664 C.ar 1 0.0000 20 C15 6.8904 -3.2436 -15.2722 C.3 1 0.0000 21 O1 5.8698 -8.8687 -9.6661 O.2 1 0.0000 22 C16 2.3960 -11.1960 -1.9990 C.ar 1 0.0000 23 C17 2.7532 -12.4599 -1.4563 C.ar 1 0.0000 24 C18 1.8791 -13.1682 -0.6229 C.ar 1 0.0000 25 C19 0.6272 -12.6360 -0.3034 C.ar 1 0.0000 26 C20 0.2559 -11.3894 -0.8204 C.ar 1 0.0000 27 C21 1.1199 -10.6756 -1.6501 C.ar 1 0.0000 28 Cl1 -1.2752 -10.7360 -0.4286 Cl 1 0.0000 29 O2 3.9876 -9.1330 -2.4145 O.2 1 0.0000 30 O3 4.6120 -11.1226 -3.4289 O.2 1 0.0000 31 H1 1.6912 -9.8993 -4.4875 H 1 0.0000 32 H2 3.4817 -11.3793 -6.3992 H 1 0.0000 33 H3 4.7662 -10.5816 -8.3586 H 1 0.0000 34 H4 4.6903 -6.5948 -6.7920 H 1 0.0000 35 H5 3.3939 -7.3859 -4.8222 H 1 0.0000 36 H6 6.5305 -6.4179 -8.2432 H 1 0.0000 37 H7 2.9149 -6.4658 -9.8377 H 1 0.0000 38 H8 3.3948 -7.0442 -12.6246 H 1 0.0000 39 H9 6.3110 -4.0330 -9.8075 H 1 0.0000 40 H10 7.7271 -2.7172 -14.8151 H 1 0.0000 41 H11 6.2690 -2.5328 -15.8180 H 1 0.0000 42 H12 7.2668 -3.9986 -15.9617 H 1 0.0000 43 H13 3.7196 -12.8777 -1.6954 H 1 0.0000 44 H14 2.1697 -14.1283 -0.2241 H 1 0.0000 45 H15 -0.0562 -13.1752 0.3361 H 1 0.0000 46 H16 0.8119 -9.7131 -2.0322 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_1_7 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -60.727422 @ATOM 1 S1 3.5131 -10.2923 -3.0835 S.o2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.pl3 1 0.0000 3 C1 2.6968 -8.6044 -4.8213 C.ar 1 0.0000 4 C2 3.7548 -8.0985 -5.5789 C.ar 1 0.0000 5 C3 3.7475 -6.7537 -5.9665 C.ar 1 0.0000 6 C4 2.6852 -5.9223 -5.6013 C.ar 1 0.0000 7 C5 1.6283 -6.4463 -4.8475 C.ar 1 0.0000 8 C6 1.6256 -7.7856 -4.4570 C.ar 1 0.0000 9 C7 2.6656 -4.6038 -5.9719 C.2 1 0.0000 10 N2 1.6673 -3.8414 -5.6222 N.am 1 0.0000 11 C8 1.6250 -3.2660 -4.2826 C.ar 1 0.0000 12 C9 0.3304 -3.0949 -3.5341 C.ar 1 0.0000 13 C10 0.1701 -1.6668 -2.9876 C.ar 1 0.0000 14 C11 1.4168 -1.2891 -2.1985 C.ar 1 0.0000 15 S2 1.5025 0.4095 -1.6041 S.2 1 0.0000 16 C12 3.2980 0.5340 -1.7225 C.ar 1 0.0000 17 N3 3.7988 -0.7419 -2.3620 N.ar 1 0.0000 18 C13 2.6435 -1.3869 -3.0908 C.ar 1 0.0000 19 C14 2.8735 -2.8115 -3.5746 C.ar 1 0.0000 20 C15 4.2645 1.5991 -1.3239 C.3 1 0.0000 21 O1 3.5925 -4.1380 -6.6347 O.2 1 0.0000 22 C16 2.3960 -11.1960 -1.9990 C.ar 1 0.0000 23 C17 2.5621 -12.5868 -1.7588 C.ar 1 0.0000 24 C18 1.6858 -13.2919 -0.9251 C.ar 1 0.0000 25 C19 0.6224 -12.6312 -0.3043 C.ar 1 0.0000 26 C20 0.4427 -11.2601 -0.5202 C.ar 1 0.0000 27 C21 1.3109 -10.5486 -1.3476 C.ar 1 0.0000 28 Cl1 -0.8572 -10.4497 0.2405 Cl 1 0.0000 29 O2 3.9876 -9.1330 -2.4145 O.2 1 0.0000 30 O3 4.6120 -11.1226 -3.4289 O.2 1 0.0000 31 H1 2.2219 -10.5475 -5.0103 H 1 0.0000 32 H2 4.5786 -8.7335 -5.8680 H 1 0.0000 33 H3 4.5633 -6.3542 -6.5496 H 1 0.0000 34 H4 0.8065 -5.8044 -4.5651 H 1 0.0000 35 H5 0.8100 -8.1956 -3.8807 H 1 0.0000 36 H6 0.9157 -3.6470 -6.2840 H 1 0.0000 37 H7 -0.4444 -3.8254 -3.3545 H 1 0.0000 38 H8 -0.6386 -0.9583 -3.0826 H 1 0.0000 39 H9 3.7168 -3.4820 -3.4931 H 1 0.0000 40 H10 5.2765 1.2805 -1.5697 H 1 0.0000 41 H11 4.1901 1.7753 -0.2503 H 1 0.0000 42 H12 4.0315 2.5195 -1.8583 H 1 0.0000 43 H13 3.3826 -13.1050 -2.2320 H 1 0.0000 44 H14 1.8288 -14.3489 -0.7591 H 1 0.0000 45 H15 -0.0615 -13.1660 0.3383 H 1 0.0000 46 H16 1.1537 -9.4898 -1.4940 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_1_8 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -60.041475 @ATOM 1 S1 3.5131 -10.2923 -3.0835 S.o2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.pl3 1 0.0000 3 C1 1.8184 -8.9070 -4.4041 C.ar 1 0.0000 4 C2 0.4984 -9.2237 -4.0773 C.ar 1 0.0000 5 C3 -0.4666 -8.2108 -4.0364 C.ar 1 0.0000 6 C4 -0.1107 -6.8888 -4.3168 C.ar 1 0.0000 7 C5 1.2184 -6.5862 -4.6359 C.ar 1 0.0000 8 C6 2.1879 -7.5884 -4.6783 C.ar 1 0.0000 9 C7 -1.0448 -5.8875 -4.2824 C.2 1 0.0000 10 N2 -0.6963 -4.6592 -4.5474 N.am 1 0.0000 11 C8 -1.5850 -3.8014 -5.3230 C.ar 1 0.0000 12 C9 -1.6337 -2.3122 -5.1105 C.ar 1 0.0000 13 C10 -3.0735 -1.8090 -4.9162 C.ar 1 0.0000 14 C11 -3.9410 -2.3178 -6.0599 C.ar 1 0.0000 15 S2 -5.7053 -1.9733 -5.9393 S.2 1 0.0000 16 C12 -6.2239 -3.4742 -6.7948 C.ar 1 0.0000 17 N3 -4.9833 -4.3003 -7.0517 N.ar 1 0.0000 18 C13 -3.9052 -3.8369 -6.1005 C.ar 1 0.0000 19 C14 -2.5025 -4.3580 -6.3790 C.ar 1 0.0000 20 C15 -7.5583 -3.9715 -7.2416 C.3 1 0.0000 21 O1 -2.2148 -6.1481 -4.0024 O.2 1 0.0000 22 C16 2.3960 -11.1960 -1.9990 C.ar 1 0.0000 23 C17 1.9714 -12.5164 -2.3086 C.ar 1 0.0000 24 C18 1.0928 -13.2143 -1.4713 C.ar 1 0.0000 25 C19 0.6160 -12.6187 -0.3006 C.ar 1 0.0000 26 C20 1.0256 -11.3216 0.0290 C.ar 1 0.0000 27 C21 1.9015 -10.6188 -0.7976 C.ar 1 0.0000 28 Cl1 0.4443 -10.5922 1.4625 Cl 1 0.0000 29 O2 3.9876 -9.1330 -2.4145 O.2 1 0.0000 30 O3 4.6120 -11.1226 -3.4289 O.2 1 0.0000 31 H1 2.9132 -10.3088 -5.3385 H 1 0.0000 32 H2 0.2143 -10.2416 -3.8567 H 1 0.0000 33 H3 -1.4898 -8.4480 -3.7877 H 1 0.0000 34 H4 1.4945 -5.5644 -4.8523 H 1 0.0000 35 H5 3.2153 -7.3591 -4.9182 H 1 0.0000 36 H6 0.1971 -4.2975 -4.2132 H 1 0.0000 37 H7 -0.8142 -1.6095 -5.0828 H 1 0.0000 38 H8 -3.5120 -1.1971 -4.1427 H 1 0.0000 39 H9 -2.1042 -5.0043 -7.1477 H 1 0.0000 40 H10 -7.4399 -4.9378 -7.7299 H 1 0.0000 41 H11 -7.9953 -3.2610 -7.9441 H 1 0.0000 42 H12 -8.2146 -4.0765 -6.3784 H 1 0.0000 43 H13 2.3369 -12.9857 -3.2096 H 1 0.0000 44 H14 0.7808 -14.2154 -1.7275 H 1 0.0000 45 H15 -0.0646 -13.1469 0.3510 H 1 0.0000 46 H16 2.2068 -9.6207 -0.5184 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_1_9 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -59.855223 @ATOM 1 S1 3.5131 -10.2923 -3.0835 S.o2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.pl3 1 0.0000 3 C1 1.6777 -9.0667 -4.3735 C.ar 1 0.0000 4 C2 1.8616 -7.6867 -4.2673 C.ar 1 0.0000 5 C3 0.7474 -6.8455 -4.1691 C.ar 1 0.0000 6 C4 -0.5427 -7.3828 -4.1818 C.ar 1 0.0000 7 C5 -0.7107 -8.7679 -4.2959 C.ar 1 0.0000 8 C6 0.3933 -9.6148 -4.3954 C.ar 1 0.0000 9 C7 -1.6423 -6.5718 -4.0846 C.2 1 0.0000 10 N2 -1.4949 -5.2805 -3.9794 N.am 1 0.0000 11 C8 -0.7770 -4.7201 -2.8402 C.ar 1 0.0000 12 C9 -0.3906 -3.2664 -2.7842 C.ar 1 0.0000 13 C10 1.0971 -3.0830 -2.4420 C.ar 1 0.0000 14 C11 1.4241 -3.8778 -1.1847 C.ar 1 0.0000 15 S2 3.1583 -3.9279 -0.6991 S.2 1 0.0000 16 C12 3.0791 -5.5800 0.0205 C.ar 1 0.0000 17 N3 1.6961 -6.1272 -0.2538 N.ar 1 0.0000 18 C13 1.1017 -5.3472 -1.4027 C.ar 1 0.0000 19 C14 -0.3831 -5.5642 -1.6574 C.ar 1 0.0000 20 C15 4.0731 -6.4032 0.7699 C.3 1 0.0000 21 O1 -2.7710 -7.0630 -4.0980 O.2 1 0.0000 22 C16 2.3960 -11.1960 -1.9990 C.ar 1 0.0000 23 C17 2.5495 -12.5910 -1.7753 C.ar 1 0.0000 24 C18 1.6730 -13.2959 -0.9416 C.ar 1 0.0000 25 C19 0.6222 -12.6309 -0.3043 C.ar 1 0.0000 26 C20 0.4551 -11.2557 -0.5038 C.ar 1 0.0000 27 C21 1.3235 -10.5444 -1.3311 C.ar 1 0.0000 28 Cl1 -0.8295 -10.4401 0.2771 Cl 1 0.0000 29 O2 3.9876 -9.1330 -2.4145 O.2 1 0.0000 30 O3 4.6120 -11.1226 -3.4289 O.2 1 0.0000 31 H1 3.0239 -10.1831 -5.3625 H 1 0.0000 32 H2 2.8541 -7.2620 -4.2593 H 1 0.0000 33 H3 0.8813 -5.7778 -4.0836 H 1 0.0000 34 H4 -1.7077 -9.1840 -4.3062 H 1 0.0000 35 H5 0.2686 -10.6831 -4.4895 H 1 0.0000 36 H6 -1.8810 -4.6618 -4.6926 H 1 0.0000 37 H7 -1.0116 -2.3985 -2.9489 H 1 0.0000 38 H8 1.8725 -2.5155 -2.9336 H 1 0.0000 39 H9 -1.1261 -6.1737 -1.1635 H 1 0.0000 40 H10 3.6249 -7.3596 1.0354 H 1 0.0000 41 H11 4.3710 -5.8776 1.6778 H 1 0.0000 42 H12 4.9499 -6.5717 0.1455 H 1 0.0000 43 H13 3.3603 -13.1126 -2.2612 H 1 0.0000 44 H14 1.8064 -14.3560 -0.7882 H 1 0.0000 45 H15 -0.0617 -13.1655 0.3385 H 1 0.0000 46 H16 1.1763 -9.4825 -1.4647 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_1_10 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -59.300517 @ATOM 1 S1 3.5131 -10.2923 -3.0835 S.o2 1 0.0000 2 N1 2.7090 -9.8460 -4.4530 N.pl3 1 0.0000 3 C1 3.0365 -8.7554 -5.0699 C.ar 1 0.0000 4 C2 4.1373 -8.7518 -5.9287 C.ar 1 0.0000 5 C3 4.4986 -7.5701 -6.5859 C.ar 1 0.0000 6 C4 3.7592 -6.4009 -6.3875 C.ar 1 0.0000 7 C5 2.6538 -6.4224 -5.5288 C.ar 1 0.0000 8 C6 2.2849 -7.5953 -4.8698 C.ar 1 0.0000 9 C7 4.1022 -5.2366 -7.0226 C.2 1 0.0000 10 N2 5.1294 -5.2081 -7.8252 N.am 1 0.0000 11 C8 4.9634 -4.7646 -9.2047 C.ar 1 0.0000 12 C9 5.6696 -5.4452 -10.3465 C.ar 1 0.0000 13 C10 6.4090 -4.4386 -11.2431 C.ar 1 0.0000 14 C11 5.4456 -3.3344 -11.6577 C.ar 1 0.0000 15 S2 6.1543 -1.9617 -12.5846 S.2 1 0.0000 16 C12 5.0208 -0.7202 -11.9310 C.ar 1 0.0000 17 N3 4.1708 -1.3939 -10.8768 N.ar 1 0.0000 18 C13 4.8878 -2.6439 -10.4237 C.ar 1 0.0000 19 C14 4.0766 -3.6019 -9.5629 C.ar 1 0.0000 20 C15 4.8170 0.7249 -12.2435 C.3 1 0.0000 21 O1 3.4387 -4.2166 -6.8361 O.2 1 0.0000 22 C16 2.3960 -11.1960 -1.9990 C.ar 1 0.0000 23 C17 2.5868 -12.5775 -1.7256 C.ar 1 0.0000 24 C18 1.7106 -13.2830 -0.8921 C.ar 1 0.0000 25 C19 0.6229 -12.6318 -0.3043 C.ar 1 0.0000 26 C20 0.4185 -11.2697 -0.5531 C.ar 1 0.0000 27 C21 1.2863 -10.5579 -1.3807 C.ar 1 0.0000 28 Cl1 -0.9113 -10.4710 0.1671 Cl 1 0.0000 29 O2 3.9876 -9.1330 -2.4145 O.2 1 0.0000 30 O3 4.6120 -11.1226 -3.4289 O.2 1 0.0000 31 H1 1.9543 -10.4289 -4.8146 H 1 0.0000 32 H2 4.7131 -9.6505 -6.0903 H 1 0.0000 33 H3 5.3502 -7.5583 -7.2490 H 1 0.0000 34 H4 2.0814 -5.5190 -5.3752 H 1 0.0000 35 H5 1.4298 -7.6183 -4.2112 H 1 0.0000 36 H6 6.0488 -5.4958 -7.4898 H 1 0.0000 37 H7 5.7061 -6.4983 -10.5828 H 1 0.0000 38 H8 7.4321 -4.4134 -11.5862 H 1 0.0000 39 H9 3.0573 -3.5760 -9.2056 H 1 0.0000 40 H10 4.0193 1.1221 -11.6172 H 1 0.0000 41 H11 4.5433 0.8355 -13.2933 H 1 0.0000 42 H12 5.7393 1.2718 -12.0508 H 1 0.0000 43 H13 3.4262 -13.0882 -2.1731 H 1 0.0000 44 H14 1.8727 -14.3328 -0.7005 H 1 0.0000 45 H15 -0.0610 -13.1670 0.3379 H 1 0.0000 46 H16 1.1097 -9.5061 -1.5529 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_2_1 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -40.283305 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.pl3 1 0.0000 3 C1 2.4896 -7.8336 -6.2299 C.ar 1 0.0000 4 C2 1.3499 -7.9502 -7.0713 C.ar 1 0.0000 5 C3 0.6545 -6.8205 -7.5145 C.ar 1 0.0000 6 C4 1.0694 -5.5421 -7.1298 C.ar 1 0.0000 7 C5 2.1844 -5.4022 -6.2964 C.ar 1 0.0000 8 C6 2.8842 -6.5237 -5.8474 C.ar 1 0.0000 9 C7 0.3981 -4.4281 -7.5581 C.2 1 0.0000 10 N2 -0.6435 -4.5518 -8.3359 N.am 1 0.0000 11 C8 -1.8704 -5.1481 -7.8205 C.ar 1 0.0000 12 C9 -2.3375 -4.9044 -6.4097 C.ar 1 0.0000 13 C10 -2.6664 -6.2167 -5.6833 C.ar 1 0.0000 14 C11 -3.6224 -7.0387 -6.5370 C.ar 1 0.0000 15 S2 -4.0085 -8.6950 -5.9365 S.2 1 0.0000 16 C12 -4.2124 -9.4194 -7.5751 C.ar 1 0.0000 17 N3 -3.8387 -8.3591 -8.5889 N.ar 1 0.0000 18 C13 -2.9923 -7.3218 -7.8921 C.ar 1 0.0000 19 C14 -2.7370 -6.0386 -8.6692 C.ar 1 0.0000 20 C15 -4.6509 -10.7699 -8.0337 C.3 1 0.0000 21 O1 0.7764 -3.3108 -7.2112 O.2 1 0.0000 22 C16 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 23 C17 0.4707 -9.3072 -4.1164 C.ar 1 0.0000 24 C18 -0.8767 -9.6525 -4.2682 C.ar 1 0.0000 25 C19 -1.2291 -10.8438 -4.9093 C.ar 1 0.0000 26 C20 -0.2245 -11.6856 -5.3982 C.ar 1 0.0000 27 C21 1.1219 -11.3490 -5.2530 C.ar 1 0.0000 28 Cl1 -0.6532 -13.1437 -6.1828 Cl 1 0.0000 29 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 30 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 31 H1 4.0580 -9.3148 -6.2791 H 1 0.0000 32 H2 1.0186 -8.9333 -7.3705 H 1 0.0000 33 H3 -0.2075 -6.9321 -8.1564 H 1 0.0000 34 H4 2.5074 -4.4149 -5.9986 H 1 0.0000 35 H5 3.7390 -6.3898 -5.2005 H 1 0.0000 36 H6 -0.5985 -4.2304 -9.3029 H 1 0.0000 37 H7 -2.4560 -3.9638 -5.8937 H 1 0.0000 38 H8 -2.3367 -6.6013 -4.7291 H 1 0.0000 39 H9 -3.0559 -5.7014 -9.6456 H 1 0.0000 40 H10 -4.6387 -10.8054 -9.1237 H 1 0.0000 41 H11 -5.6618 -10.9658 -7.6762 H 1 0.0000 42 H12 -3.9724 -11.5255 -7.6373 H 1 0.0000 43 H13 0.7328 -8.3825 -3.6234 H 1 0.0000 44 H14 -1.6497 -8.9996 -3.8910 H 1 0.0000 45 H15 -2.2662 -11.1209 -5.0294 H 1 0.0000 46 H16 1.9012 -11.9930 -5.6337 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_2_2 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -39.816749 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.pl3 1 0.0000 3 C1 3.1517 -9.6189 -7.1002 C.ar 1 0.0000 4 C2 4.0121 -10.6880 -7.4707 C.ar 1 0.0000 5 C3 3.9507 -11.2632 -8.7441 C.ar 1 0.0000 6 C4 3.0283 -10.7953 -9.6846 C.ar 1 0.0000 7 C5 2.1660 -9.7484 -9.3410 C.ar 1 0.0000 8 C6 2.2185 -9.1687 -8.0721 C.ar 1 0.0000 9 C7 2.9592 -11.3489 -10.9352 C.2 1 0.0000 10 N2 3.7610 -12.3263 -11.2621 N.am 1 0.0000 11 C8 5.1736 -12.0585 -11.5064 C.ar 1 0.0000 12 C9 5.6493 -10.7267 -12.0239 C.ar 1 0.0000 13 C10 6.5736 -10.8847 -13.2398 C.ar 1 0.0000 14 C11 7.6846 -11.8700 -12.9030 C.ar 1 0.0000 15 S2 8.7901 -12.3217 -14.2546 S.2 1 0.0000 16 C12 9.0950 -13.9977 -13.6631 C.ar 1 0.0000 17 N3 8.2036 -14.2227 -12.4605 N.ar 1 0.0000 18 C13 7.0844 -13.2114 -12.5105 C.ar 1 0.0000 19 C14 6.2330 -13.0971 -11.2545 C.ar 1 0.0000 20 C15 10.0032 -15.0840 -14.1337 C.3 1 0.0000 21 O1 2.1427 -10.9251 -11.7510 O.2 1 0.0000 22 C16 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 23 C17 1.0795 -11.5034 -4.5669 C.ar 1 0.0000 24 C18 -0.2660 -11.8450 -4.7415 C.ar 1 0.0000 25 C19 -1.2237 -10.8474 -4.9471 C.ar 1 0.0000 26 C20 -0.8257 -9.5066 -4.9752 C.ar 1 0.0000 27 C21 0.5136 -9.1560 -4.8004 C.ar 1 0.0000 28 Cl1 -1.9954 -8.2843 -5.2266 Cl 1 0.0000 29 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 30 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 31 H1 3.5941 -8.0650 -5.6699 H 1 0.0000 32 H2 4.7251 -11.0598 -6.7501 H 1 0.0000 33 H3 4.6167 -12.0729 -9.0055 H 1 0.0000 34 H4 1.4529 -9.3845 -10.0669 H 1 0.0000 35 H5 1.5387 -8.3650 -7.8291 H 1 0.0000 36 H6 3.3992 -13.2763 -11.3452 H 1 0.0000 37 H7 5.4209 -9.7400 -11.6510 H 1 0.0000 38 H8 6.5421 -10.4292 -14.2190 H 1 0.0000 39 H9 6.2720 -13.6003 -10.2985 H 1 0.0000 40 H10 9.8865 -15.9586 -13.4926 H 1 0.0000 41 H11 11.0364 -14.7392 -14.0915 H 1 0.0000 42 H12 9.7501 -15.3489 -15.1604 H 1 0.0000 43 H13 1.8113 -12.2810 -4.4044 H 1 0.0000 44 H14 -0.5700 -12.8808 -4.7177 H 1 0.0000 45 H15 -2.2645 -11.1007 -5.0855 H 1 0.0000 46 H16 0.8250 -8.1217 -4.8158 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_2_3 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -38.978521 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.pl3 1 0.0000 3 C1 4.1148 -7.8677 -5.6139 C.ar 1 0.0000 4 C2 5.4382 -8.0261 -5.1199 C.ar 1 0.0000 5 C3 6.2885 -6.9282 -4.9529 C.ar 1 0.0000 6 C4 5.8490 -5.6412 -5.2769 C.ar 1 0.0000 7 C5 4.5527 -5.4608 -5.7714 C.ar 1 0.0000 8 C6 3.6970 -6.5505 -5.9432 C.ar 1 0.0000 9 C7 6.6712 -4.5580 -5.1165 C.2 1 0.0000 10 N2 7.8822 -4.7196 -4.6556 N.am 1 0.0000 11 C8 8.1358 -4.6166 -3.2232 C.ar 1 0.0000 12 C9 7.2647 -3.7810 -2.3227 C.ar 1 0.0000 13 C10 8.0950 -2.8298 -1.4487 C.ar 1 0.0000 14 C11 9.1777 -3.6230 -0.7295 C.ar 1 0.0000 15 S2 10.3693 -2.6647 0.2268 S.2 1 0.0000 16 C12 11.7471 -3.7948 -0.0493 C.ar 1 0.0000 17 N3 11.2727 -4.8597 -1.0151 N.ar 1 0.0000 18 C13 10.0648 -4.3258 -1.7456 C.ar 1 0.0000 19 C14 9.2807 -5.3393 -2.5664 C.ar 1 0.0000 20 C15 13.1419 -3.8333 0.4792 C.3 1 0.0000 21 O1 6.2689 -3.4325 -5.4055 O.2 1 0.0000 22 C16 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 23 C17 0.4711 -9.3175 -4.0979 C.ar 1 0.0000 24 C18 -0.8762 -9.6631 -4.2498 C.ar 1 0.0000 25 C19 -1.2290 -10.8442 -4.9093 C.ar 1 0.0000 26 C20 -0.2248 -11.6755 -5.4166 C.ar 1 0.0000 27 C21 1.1215 -11.3386 -5.2714 C.ar 1 0.0000 28 Cl1 -0.6539 -13.1212 -6.2238 Cl 1 0.0000 29 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 30 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 31 H1 2.9202 -9.2913 -6.7105 H 1 0.0000 32 H2 5.7889 -9.0165 -4.8710 H 1 0.0000 33 H3 7.2897 -7.0712 -4.5727 H 1 0.0000 34 H4 4.2106 -4.4667 -6.0216 H 1 0.0000 35 H5 2.7024 -6.3860 -6.3315 H 1 0.0000 36 H6 8.6494 -4.9188 -5.2974 H 1 0.0000 37 H7 6.1889 -3.7840 -2.2363 H 1 0.0000 38 H8 8.0197 -1.7637 -1.2909 H 1 0.0000 39 H9 9.4087 -6.4000 -2.7314 H 1 0.0000 40 H10 13.6657 -4.6934 0.0604 H 1 0.0000 41 H11 13.1178 -3.9177 1.5656 H 1 0.0000 42 H12 13.6619 -2.9176 0.1972 H 1 0.0000 43 H13 0.7334 -8.4007 -3.5906 H 1 0.0000 44 H14 -1.6489 -9.0182 -3.8584 H 1 0.0000 45 H15 -2.2661 -11.1213 -5.0297 H 1 0.0000 46 H16 1.9004 -11.9745 -5.6662 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_2_4 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -38.967681 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.pl3 1 0.0000 3 C1 4.1662 -7.9089 -5.6198 C.ar 1 0.0000 4 C2 5.5687 -8.1145 -5.7256 C.ar 1 0.0000 5 C3 6.4727 -7.0597 -5.5629 C.ar 1 0.0000 6 C4 6.0080 -5.7686 -5.2952 C.ar 1 0.0000 7 C5 4.6314 -5.5401 -5.1933 C.ar 1 0.0000 8 C6 3.7210 -6.5859 -5.3557 C.ar 1 0.0000 9 C7 6.8828 -4.7278 -5.1323 C.2 1 0.0000 10 N2 8.1687 -4.9344 -5.2264 N.am 1 0.0000 11 C8 8.7834 -5.1140 -6.5366 C.ar 1 0.0000 12 C9 8.4977 -4.1772 -7.6805 C.ar 1 0.0000 13 C10 8.0998 -4.9373 -8.9540 C.ar 1 0.0000 14 C11 9.1450 -6.0040 -9.2510 C.ar 1 0.0000 15 S2 8.7817 -7.1206 -10.6200 S.2 1 0.0000 16 C12 9.6313 -8.5402 -9.9028 C.ar 1 0.0000 17 N3 10.0834 -8.1431 -8.5137 N.ar 1 0.0000 18 C13 9.2583 -6.9589 -8.0726 C.ar 1 0.0000 19 C14 9.7366 -6.2440 -6.8174 C.ar 1 0.0000 20 C15 9.9259 -9.9077 -10.4220 C.3 1 0.0000 21 O1 6.4577 -3.5984 -4.8965 O.2 1 0.0000 22 C16 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 23 C17 0.4708 -9.2435 -4.2502 C.ar 1 0.0000 24 C18 -0.8770 -9.5875 -4.4015 C.ar 1 0.0000 25 C19 -1.2298 -10.8415 -4.9090 C.ar 1 0.0000 26 C20 -0.2250 -11.7473 -5.2651 C.ar 1 0.0000 27 C21 1.1218 -11.4127 -5.1194 C.ar 1 0.0000 28 Cl1 -0.6540 -13.2822 -5.8862 Cl 1 0.0000 29 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 30 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 31 H1 2.8843 -9.2625 -6.7064 H 1 0.0000 32 H2 5.9377 -9.1070 -5.9366 H 1 0.0000 33 H3 7.5351 -7.2392 -5.6443 H 1 0.0000 34 H4 4.2701 -4.5431 -4.9855 H 1 0.0000 35 H5 2.6628 -6.3831 -5.2774 H 1 0.0000 36 H6 8.7423 -4.9689 -4.3837 H 1 0.0000 37 H7 8.5418 -3.0989 -7.6936 H 1 0.0000 38 H8 7.2489 -4.8255 -9.6103 H 1 0.0000 39 H9 10.5793 -6.4086 -6.1604 H 1 0.0000 40 H10 10.4694 -10.4746 -9.6652 H 1 0.0000 41 H11 10.5335 -9.8321 -11.3238 H 1 0.0000 42 H12 8.9903 -10.4162 -10.6556 H 1 0.0000 43 H13 0.7332 -8.2706 -3.8612 H 1 0.0000 44 H14 -1.6500 -8.8853 -4.1271 H 1 0.0000 45 H15 -2.2672 -11.1178 -5.0274 H 1 0.0000 46 H16 1.9014 -12.1067 -5.3981 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_2_5 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -37.789184 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.pl3 1 0.0000 3 C1 2.7730 -9.3979 -7.1089 C.ar 1 0.0000 4 C2 3.5645 -10.2326 -7.9439 C.ar 1 0.0000 5 C3 3.1371 -10.5943 -9.2256 C.ar 1 0.0000 6 C4 1.9077 -10.1403 -9.7124 C.ar 1 0.0000 7 C5 1.1078 -9.3230 -8.9063 C.ar 1 0.0000 8 C6 1.5248 -8.9579 -7.6250 C.ar 1 0.0000 9 C7 1.4786 -10.4859 -10.9660 C.2 1 0.0000 10 N2 2.2204 -11.2485 -11.7232 N.am 1 0.0000 11 C8 2.4903 -10.8623 -13.1033 C.ar 1 0.0000 12 C9 3.0887 -9.5242 -13.4487 C.ar 1 0.0000 13 C10 2.2797 -8.8012 -14.5353 C.ar 1 0.0000 14 C11 2.0825 -9.7353 -15.7215 C.ar 1 0.0000 15 S2 1.0152 -9.1333 -17.0449 S.2 1 0.0000 16 C12 0.3911 -10.7614 -17.5048 C.ar 1 0.0000 17 N3 0.9429 -11.7566 -16.5064 N.ar 1 0.0000 18 C13 1.3634 -10.9977 -15.2714 C.ar 1 0.0000 19 C14 2.1864 -11.7789 -14.2574 C.ar 1 0.0000 20 C15 -0.4964 -11.2262 -18.6105 C.3 1 0.0000 21 O1 0.3950 -10.0775 -11.3794 O.2 1 0.0000 22 C16 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 23 C17 1.1167 -11.4707 -4.9433 C.ar 1 0.0000 24 C18 -0.2297 -11.8086 -5.1180 C.ar 1 0.0000 25 C19 -1.2249 -10.8415 -4.9487 C.ar 1 0.0000 26 C20 -0.8635 -9.5353 -4.6023 C.ar 1 0.0000 27 C21 0.4765 -9.1891 -4.4244 C.ar 1 0.0000 28 Cl1 -2.0793 -8.3502 -4.3947 Cl 1 0.0000 29 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 30 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 31 H1 3.8592 -8.2197 -5.6638 H 1 0.0000 32 H2 4.5136 -10.5923 -7.5756 H 1 0.0000 33 H3 3.7564 -11.2272 -9.8448 H 1 0.0000 34 H4 0.1576 -8.9702 -9.2810 H 1 0.0000 35 H5 0.8870 -8.3301 -7.0199 H 1 0.0000 36 H6 2.6113 -12.1129 -11.3487 H 1 0.0000 37 H7 3.9692 -9.0550 -13.0369 H 1 0.0000 38 H8 1.8665 -7.8034 -14.5664 H 1 0.0000 39 H9 2.5527 -12.7959 -14.2435 H 1 0.0000 40 H10 -0.6340 -12.3057 -18.5368 H 1 0.0000 41 H11 -0.0404 -10.9838 -19.5703 H 1 0.0000 42 H12 -1.4638 -10.7298 -18.5320 H 1 0.0000 43 H13 1.8780 -12.2260 -5.0721 H 1 0.0000 44 H14 -0.5053 -12.8183 -5.3838 H 1 0.0000 45 H15 -2.2671 -11.0915 -5.0836 H 1 0.0000 46 H16 0.7603 -8.1831 -4.1515 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_2_6 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -37.775777 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.pl3 1 0.0000 3 C1 2.5417 -7.7846 -6.1784 C.ar 1 0.0000 4 C2 2.0420 -7.6135 -7.4981 C.ar 1 0.0000 5 C3 1.3993 -6.4331 -7.8851 C.ar 1 0.0000 6 C4 1.2304 -5.3903 -6.9694 C.ar 1 0.0000 7 C5 1.7077 -5.5379 -5.6626 C.ar 1 0.0000 8 C6 2.3492 -6.7128 -5.2662 C.ar 1 0.0000 9 C7 0.6043 -4.2290 -7.3363 C.2 1 0.0000 10 N2 0.1564 -4.0850 -8.5544 N.am 1 0.0000 11 C8 -0.9957 -4.8587 -9.0027 C.ar 1 0.0000 12 C9 -1.8970 -5.5728 -8.0304 C.ar 1 0.0000 13 C10 -2.1119 -7.0411 -8.4251 C.ar 1 0.0000 14 C11 -2.5610 -7.1112 -9.8784 C.ar 1 0.0000 15 S2 -2.7130 -8.7615 -10.5899 S.2 1 0.0000 16 C12 -2.2573 -8.2614 -12.2614 C.ar 1 0.0000 17 N3 -1.8590 -6.8020 -12.2047 N.ar 1 0.0000 18 C13 -1.5155 -6.4649 -10.7743 C.ar 1 0.0000 19 C14 -1.3474 -4.9855 -10.4603 C.ar 1 0.0000 20 C15 -2.2195 -8.9964 -13.5594 C.3 1 0.0000 21 O1 0.4645 -3.3211 -6.5190 O.2 1 0.0000 22 C16 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 23 C17 0.5634 -9.9415 -3.5581 C.ar 1 0.0000 24 C18 -0.7818 -10.2925 -3.7159 C.ar 1 0.0000 25 C19 -1.2254 -10.8554 -4.9163 C.ar 1 0.0000 26 C20 -0.3141 -11.0630 -5.9572 C.ar 1 0.0000 27 C21 1.0290 -10.7148 -5.8098 C.ar 1 0.0000 28 Cl1 -0.8543 -11.7517 -7.4267 Cl 1 0.0000 29 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 30 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 31 H1 4.0215 -9.3492 -6.3151 H 1 0.0000 32 H2 2.1633 -8.4147 -8.2116 H 1 0.0000 33 H3 1.0300 -6.3232 -8.8945 H 1 0.0000 34 H4 1.5791 -4.7326 -4.9535 H 1 0.0000 35 H5 2.7044 -6.8046 -4.2501 H 1 0.0000 36 H6 0.6117 -3.4310 -9.1909 H 1 0.0000 37 H7 -2.3742 -5.1823 -7.1446 H 1 0.0000 38 H8 -1.9956 -7.9528 -7.8572 H 1 0.0000 39 H9 -1.4362 -4.0960 -11.0684 H 1 0.0000 40 H10 -1.8820 -8.3234 -14.3485 H 1 0.0000 41 H11 -3.2171 -9.3643 -13.7991 H 1 0.0000 42 H12 -1.5312 -9.8379 -13.4796 H 1 0.0000 43 H13 0.8955 -9.5032 -2.6285 H 1 0.0000 44 H14 -1.4828 -10.1293 -2.9110 H 1 0.0000 45 H15 -2.2612 -11.1322 -5.0474 H 1 0.0000 46 H16 1.7354 -10.8681 -6.6126 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_2_7 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -36.825648 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.pl3 1 0.0000 3 C1 4.3911 -8.1423 -5.6794 C.ar 1 0.0000 4 C2 4.2643 -6.7632 -5.3593 C.ar 1 0.0000 5 C3 5.3844 -5.9296 -5.2776 C.ar 1 0.0000 6 C4 6.6638 -6.4444 -5.5070 C.ar 1 0.0000 7 C5 6.8147 -7.8003 -5.8170 C.ar 1 0.0000 8 C6 5.7030 -8.6409 -5.8993 C.ar 1 0.0000 9 C7 7.7683 -5.6384 -5.4316 C.2 1 0.0000 10 N2 7.6344 -4.3721 -5.1426 N.am 1 0.0000 11 C8 7.0055 -3.4693 -6.0999 C.ar 1 0.0000 12 C9 6.3125 -2.2066 -5.6603 C.ar 1 0.0000 13 C10 4.9021 -2.0931 -6.2570 C.ar 1 0.0000 14 C11 4.9767 -2.2860 -7.7655 C.ar 1 0.0000 15 S2 3.4019 -2.3511 -8.6423 S.2 1 0.0000 16 C12 3.9731 -3.4880 -9.9200 C.ar 1 0.0000 17 N3 5.3812 -3.9081 -9.5559 N.ar 1 0.0000 18 C13 5.5834 -3.6439 -8.0837 C.ar 1 0.0000 19 C14 7.0149 -3.7492 -7.5784 C.ar 1 0.0000 20 C15 3.3308 -4.0208 -11.1569 C.3 1 0.0000 21 O1 8.8865 -6.1067 -5.6369 O.2 1 0.0000 22 C16 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 23 C17 1.1243 -11.3861 -5.1824 C.ar 1 0.0000 24 C18 -0.2229 -11.7217 -5.3564 C.ar 1 0.0000 25 C19 -1.2260 -10.8374 -4.9487 C.ar 1 0.0000 26 C20 -0.8716 -9.6166 -4.3648 C.ar 1 0.0000 27 C21 0.4691 -9.2738 -4.1856 C.ar 1 0.0000 28 Cl1 -2.0971 -8.5330 -3.8652 Cl 1 0.0000 29 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 30 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 31 H1 2.7268 -9.0991 -6.6647 H 1 0.0000 32 H2 3.2810 -6.3567 -5.1759 H 1 0.0000 33 H3 5.2647 -4.8833 -5.0360 H 1 0.0000 34 H4 7.8026 -8.2001 -5.9956 H 1 0.0000 35 H5 5.8459 -9.6854 -6.1352 H 1 0.0000 36 H6 7.9685 -4.0154 -4.2474 H 1 0.0000 37 H7 6.6829 -1.4270 -5.0123 H 1 0.0000 38 H8 3.9460 -1.9112 -5.7881 H 1 0.0000 39 H9 7.9492 -3.9715 -8.0747 H 1 0.0000 40 H10 4.0230 -4.6932 -11.6652 H 1 0.0000 41 H11 3.0758 -3.1944 -11.8202 H 1 0.0000 42 H12 2.4249 -4.5651 -10.8894 H 1 0.0000 43 H13 1.8919 -12.0779 -5.4968 H 1 0.0000 44 H14 -0.4929 -12.6656 -5.8060 H 1 0.0000 45 H15 -2.2688 -11.0859 -5.0808 H 1 0.0000 46 H16 0.7477 -8.3346 -3.7303 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_2_8 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -35.888898 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.pl3 1 0.0000 3 C1 3.1924 -9.6348 -7.0944 C.ar 1 0.0000 4 C2 4.1912 -10.5624 -7.4973 C.ar 1 0.0000 5 C3 4.1672 -11.1520 -8.7654 C.ar 1 0.0000 6 C4 3.1462 -10.8400 -9.6680 C.ar 1 0.0000 7 C5 2.1479 -9.9349 -9.2918 C.ar 1 0.0000 8 C6 2.1622 -9.3423 -8.0277 C.ar 1 0.0000 9 C7 3.1122 -11.4092 -10.9130 C.2 1 0.0000 10 N2 4.0409 -12.2548 -11.2702 N.am 1 0.0000 11 C8 4.5175 -12.2735 -12.6483 C.ar 1 0.0000 12 C9 4.4223 -11.0606 -13.5358 C.ar 1 0.0000 13 C10 3.7743 -11.3928 -14.8877 C.ar 1 0.0000 14 C11 4.4917 -12.5825 -15.5110 C.ar 1 0.0000 15 S2 3.7801 -13.2378 -17.0332 S.2 1 0.0000 16 C12 4.2720 -14.9445 -16.7220 C.ar 1 0.0000 17 N3 4.8849 -14.9941 -15.3387 N.ar 1 0.0000 18 C13 4.4178 -13.7791 -14.5750 C.ar 1 0.0000 19 C14 5.1307 -13.5046 -13.2590 C.ar 1 0.0000 20 C15 4.1758 -16.1876 -17.5417 C.3 1 0.0000 21 O1 2.2077 -11.1234 -11.6953 O.2 1 0.0000 22 C16 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 23 C17 0.4702 -9.2874 -4.1538 C.ar 1 0.0000 24 C18 -0.8772 -9.6324 -4.3055 C.ar 1 0.0000 25 C19 -1.2293 -10.8432 -4.9092 C.ar 1 0.0000 26 C20 -0.2241 -11.7048 -5.3609 C.ar 1 0.0000 27 C21 1.1224 -11.3688 -5.2156 C.ar 1 0.0000 28 Cl1 -0.6523 -13.1868 -6.0998 Cl 1 0.0000 29 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 30 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 31 H1 3.5656 -8.0538 -5.6740 H 1 0.0000 32 H2 4.9816 -10.8136 -6.8060 H 1 0.0000 33 H3 4.9386 -11.8522 -9.0521 H 1 0.0000 34 H4 1.3583 -9.6915 -9.9883 H 1 0.0000 35 H5 1.3773 -8.6504 -7.7589 H 1 0.0000 36 H6 4.4330 -12.9007 -10.5851 H 1 0.0000 37 H7 4.7421 -10.0504 -13.3304 H 1 0.0000 38 H8 2.9471 -10.9341 -15.4098 H 1 0.0000 39 H9 5.9363 -14.0113 -12.7462 H 1 0.0000 40 H10 4.5944 -17.0251 -16.9823 H 1 0.0000 41 H11 4.7332 -16.0567 -18.4692 H 1 0.0000 42 H12 3.1297 -16.3901 -17.7718 H 1 0.0000 43 H13 0.7320 -8.3477 -3.6900 H 1 0.0000 44 H14 -1.6506 -8.9641 -3.9570 H 1 0.0000 45 H15 -2.2665 -11.1200 -5.0288 H 1 0.0000 46 H16 1.9021 -12.0283 -5.5678 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_2_9 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -35.731755 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.pl3 1 0.0000 3 C1 4.6475 -8.7684 -5.9751 C.ar 1 0.0000 4 C2 5.5967 -9.8228 -5.8866 C.ar 1 0.0000 5 C3 6.9638 -9.5876 -6.0651 C.ar 1 0.0000 6 C4 7.4264 -8.2977 -6.3418 C.ar 1 0.0000 7 C5 6.5105 -7.2446 -6.4406 C.ar 1 0.0000 8 C6 5.1438 -7.4694 -6.2656 C.ar 1 0.0000 9 C7 8.7624 -8.0540 -6.5171 C.2 1 0.0000 10 N2 9.6223 -9.0325 -6.4264 N.am 1 0.0000 11 C8 9.7405 -10.0008 -7.5105 C.ar 1 0.0000 12 C9 9.7002 -9.5802 -8.9559 C.ar 1 0.0000 13 C10 8.6922 -10.4108 -9.7634 C.ar 1 0.0000 14 C11 8.9660 -11.8918 -9.5391 C.ar 1 0.0000 15 S2 7.7874 -13.0432 -10.2727 S.2 1 0.0000 16 C12 7.9592 -14.2948 -8.9861 C.ar 1 0.0000 17 N3 8.8591 -13.7205 -7.9128 N.ar 1 0.0000 18 C13 8.8613 -12.2181 -8.0572 C.ar 1 0.0000 19 C14 9.9098 -11.4723 -7.2448 C.ar 1 0.0000 20 C15 7.4044 -15.6720 -8.8377 C.3 1 0.0000 21 O1 9.1529 -6.9135 -6.7592 O.2 1 0.0000 22 C16 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 23 C17 0.4790 -9.4242 -3.9404 C.ar 1 0.0000 24 C18 -0.8678 -9.7714 -4.0932 C.ar 1 0.0000 25 C19 -1.2282 -10.8471 -4.9101 C.ar 1 0.0000 26 C20 -0.2321 -11.5714 -5.5736 C.ar 1 0.0000 27 C21 1.1135 -11.2318 -5.4286 C.ar 1 0.0000 28 Cl1 -0.6705 -12.8880 -6.5736 Cl 1 0.0000 29 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 30 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 31 H1 2.5471 -8.6608 -6.4577 H 1 0.0000 32 H2 5.2493 -10.8235 -5.6777 H 1 0.0000 33 H3 7.6682 -10.4035 -5.9902 H 1 0.0000 34 H4 6.8660 -6.2465 -6.6534 H 1 0.0000 35 H5 4.4561 -6.6408 -6.3518 H 1 0.0000 36 H6 10.2113 -9.1183 -5.5982 H 1 0.0000 37 H7 10.2700 -8.8063 -9.4471 H 1 0.0000 38 H8 7.8834 -10.1094 -10.4131 H 1 0.0000 39 H9 10.6856 -11.8083 -6.5711 H 1 0.0000 40 H10 7.7535 -16.1055 -7.8998 H 1 0.0000 41 H11 7.7389 -16.2914 -9.6698 H 1 0.0000 42 H12 6.3152 -15.6255 -8.8341 H 1 0.0000 43 H13 0.7470 -8.5888 -3.3104 H 1 0.0000 44 H14 -1.6342 -9.2091 -3.5809 H 1 0.0000 45 H15 -2.2648 -11.1248 -5.0329 H 1 0.0000 46 H16 1.8859 -11.7846 -5.9432 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Specs-AQ-750/42210767_2_10 46 49 0 0 0 SMALL NO_CHARGES VDW energy = -35.714479 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.pl3 1 0.0000 3 C1 3.0731 -7.5603 -5.8280 C.ar 1 0.0000 4 C2 3.9029 -6.7025 -5.0559 C.ar 1 0.0000 5 C3 3.7502 -5.3128 -5.0967 C.ar 1 0.0000 6 C4 2.7710 -4.7354 -5.9105 C.ar 1 0.0000 7 C5 1.9465 -5.5588 -6.6849 C.ar 1 0.0000 8 C6 2.0921 -6.9468 -6.6523 C.ar 1 0.0000 9 C7 2.6104 -3.3763 -5.9582 C.2 1 0.0000 10 N2 3.3767 -2.6023 -5.2379 N.am 1 0.0000 11 C8 3.8767 -1.3507 -5.7950 C.ar 1 0.0000 12 C9 3.0197 -0.4753 -6.6708 C.ar 1 0.0000 13 C10 3.7378 -0.0953 -7.9738 C.ar 1 0.0000 14 C11 5.1079 0.4814 -7.6440 C.ar 1 0.0000 15 S2 6.1825 0.8426 -9.0466 S.2 1 0.0000 16 C12 7.7186 0.4887 -8.1710 C.ar 1 0.0000 17 N3 7.3480 -0.0434 -6.8031 N.ar 1 0.0000 18 C13 5.9231 -0.5375 -6.8625 C.ar 1 0.0000 19 C14 5.2752 -0.8651 -5.5252 C.ar 1 0.0000 20 C15 9.1538 0.6292 -8.5543 C.3 1 0.0000 21 O1 1.7438 -2.8844 -6.6786 O.2 1 0.0000 22 C16 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 23 C17 0.4701 -9.2688 -4.1919 C.ar 1 0.0000 24 C18 -0.8774 -9.6135 -4.3434 C.ar 1 0.0000 25 C19 -1.2295 -10.8425 -4.9091 C.ar 1 0.0000 26 C20 -0.2242 -11.7228 -5.3230 C.ar 1 0.0000 27 C21 1.1225 -11.3873 -5.1776 C.ar 1 0.0000 28 Cl1 -0.6523 -13.2271 -6.0153 Cl 1 0.0000 29 O2 3.4766 -11.0301 -4.3093 O.2 1 0.0000 30 O3 2.8522 -9.0405 -3.2950 O.2 1 0.0000 31 H1 3.6496 -9.5063 -6.5605 H 1 0.0000 32 H2 4.6652 -7.1382 -4.4275 H 1 0.0000 33 H3 4.3899 -4.6796 -4.4989 H 1 0.0000 34 H4 1.1883 -5.1146 -7.3139 H 1 0.0000 35 H5 1.4467 -7.5610 -7.2633 H 1 0.0000 36 H6 3.6240 -2.8729 -4.2862 H 1 0.0000 37 H7 2.0198 -0.1132 -6.4865 H 1 0.0000 38 H8 3.4266 -0.1770 -9.0052 H 1 0.0000 39 H9 5.6335 -0.8053 -4.5069 H 1 0.0000 40 H10 9.7847 0.3012 -7.7273 H 1 0.0000 41 H11 9.3696 1.6729 -8.7828 H 1 0.0000 42 H12 9.3563 0.0155 -9.4323 H 1 0.0000 43 H13 0.7320 -8.3151 -3.7577 H 1 0.0000 44 H14 -1.6509 -8.9309 -4.0243 H 1 0.0000 45 H15 -2.2668 -11.1192 -5.0282 H 1 0.0000 46 H16 1.9023 -12.0614 -5.5007 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 14 18 ar 20 18 19 ar 21 11 19 ar 22 16 20 1 23 9 21 2 24 1 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 22 27 ar 31 26 28 1 32 1 29 2 33 1 30 2 34 2 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @MOLECULE Ambinter-A2270/0095660_1_1 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 31.605399 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.7895 -9.7796 -5.7676 C.ar 1 0.0000 5 C4 -0.5613 -10.1089 -5.9252 C.ar 1 0.0000 6 C5 -1.2331 -10.8189 -4.9269 C.ar 1 0.0000 7 C6 -0.5448 -11.2003 -3.7699 C.ar 1 0.0000 8 C7 0.8028 -10.8778 -3.6042 C.ar 1 0.0000 9 C8 -2.6742 -11.1755 -5.0801 C.3 1 0.0000 10 C9 -3.4316 -10.6588 -3.9936 C.2 1 0.0000 11 C10 -4.0682 -11.6270 -3.3252 C.2 1 0.0000 12 C11 -3.7566 -12.8810 -4.0800 C.2 1 0.0000 13 N1 -2.8422 -12.5739 -5.0282 N.am 1 0.0000 14 C12 -2.1578 -13.5557 -5.8443 C.ar 1 0.0000 15 C13 -2.3218 -13.5894 -7.2558 C.ar 1 0.0000 16 C14 -1.6705 -14.5445 -8.0413 C.ar 1 0.0000 17 C15 -0.8328 -15.4933 -7.4475 C.ar 1 0.0000 18 C16 -0.6500 -15.4754 -6.0602 C.ar 1 0.0000 19 C17 -1.2947 -14.5259 -5.2673 C.ar 1 0.0000 20 C18 -0.1338 -16.5213 -8.2736 C.3 1 0.0000 21 O2 -4.2270 -13.9916 -3.8946 O.2 1 0.0000 22 N2 -4.8195 -11.7200 -2.2749 N.pl3 1 0.0000 23 C19 -5.9799 -10.8486 -2.1295 C.ar 1 0.0000 24 C20 -5.9929 -9.7828 -1.1889 C.ar 1 0.0000 25 C21 -7.1093 -8.9549 -1.0428 C.ar 1 0.0000 26 C22 -8.2461 -9.1596 -1.8294 C.ar 1 0.0000 27 C23 -8.2552 -10.1972 -2.7677 C.ar 1 0.0000 28 C24 -7.1450 -11.0276 -2.9228 C.ar 1 0.0000 29 C25 -9.4476 -8.2858 -1.6812 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3010 -9.2325 -6.5461 H 1 0.0000 34 H5 -1.0891 -9.8149 -6.8200 H 1 0.0000 35 H6 -1.0626 -11.7500 -2.9981 H 1 0.0000 36 H7 1.3419 -11.1742 -2.7161 H 1 0.0000 37 H8 -3.0472 -10.7824 -6.0254 H 1 0.0000 38 H9 -3.5360 -9.6315 -3.6785 H 1 0.0000 39 H10 -2.9647 -12.8589 -7.7245 H 1 0.0000 40 H11 -1.8127 -14.5526 -9.1122 H 1 0.0000 41 H12 -0.0011 -16.2056 -5.5989 H 1 0.0000 42 H13 -1.1322 -14.5309 -4.1992 H 1 0.0000 43 H14 0.4658 -17.1609 -7.6252 H 1 0.0000 44 H15 0.5146 -16.0273 -8.9967 H 1 0.0000 45 H16 -0.8721 -17.1275 -8.8001 H 1 0.0000 46 H17 -4.5997 -12.4013 -1.5483 H 1 0.0000 47 H18 -5.1177 -9.6140 -0.5796 H 1 0.0000 48 H19 -7.0985 -8.1537 -0.3187 H 1 0.0000 49 H20 -9.1325 -10.3560 -3.3786 H 1 0.0000 50 H21 -7.1758 -11.8181 -3.6572 H 1 0.0000 51 H22 -10.2186 -8.6071 -2.3805 H 1 0.0000 52 H23 -9.1718 -7.2514 -1.8932 H 1 0.0000 53 H24 -9.8252 -8.3587 -0.6626 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_1_2 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 31.685830 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.7895 -9.7796 -5.7676 C.ar 1 0.0000 5 C4 -0.5613 -10.1089 -5.9252 C.ar 1 0.0000 6 C5 -1.2331 -10.8189 -4.9269 C.ar 1 0.0000 7 C6 -0.5448 -11.2003 -3.7699 C.ar 1 0.0000 8 C7 0.8028 -10.8778 -3.6042 C.ar 1 0.0000 9 C8 -2.6742 -11.1755 -5.0801 C.3 1 0.0000 10 C9 -3.4454 -10.5818 -4.0438 C.2 1 0.0000 11 C10 -4.1002 -11.4985 -3.3226 C.2 1 0.0000 12 C11 -3.7861 -12.8026 -3.9859 C.2 1 0.0000 13 N1 -2.8538 -12.5661 -4.9370 N.am 1 0.0000 14 C12 -2.1637 -13.6052 -5.6735 C.ar 1 0.0000 15 C13 -2.4905 -13.8961 -7.0259 C.ar 1 0.0000 16 C14 -1.8325 -14.9068 -7.7322 C.ar 1 0.0000 17 C15 -0.8262 -15.6570 -7.1163 C.ar 1 0.0000 18 C16 -0.4819 -15.3839 -5.7877 C.ar 1 0.0000 19 C17 -1.1319 -14.3767 -5.0742 C.ar 1 0.0000 20 C18 -0.1176 -16.7416 -7.8572 C.3 1 0.0000 21 O2 -4.2680 -13.8950 -3.7342 O.2 1 0.0000 22 N2 -4.8694 -11.5155 -2.2813 N.pl3 1 0.0000 23 C19 -4.7391 -10.4803 -1.2622 C.ar 1 0.0000 24 C20 -3.5427 -10.3276 -0.5099 C.ar 1 0.0000 25 C21 -3.4225 -9.3423 0.4739 C.ar 1 0.0000 26 C22 -4.4875 -8.4768 0.7380 C.ar 1 0.0000 27 C23 -5.6729 -8.6019 0.0059 C.ar 1 0.0000 28 C24 -5.8020 -9.5807 -0.9798 C.ar 1 0.0000 29 C25 -4.3749 -7.4222 1.7890 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3010 -9.2325 -6.5461 H 1 0.0000 34 H5 -1.0891 -9.8149 -6.8200 H 1 0.0000 35 H6 -1.0626 -11.7500 -2.9981 H 1 0.0000 36 H7 1.3419 -11.1742 -2.7161 H 1 0.0000 37 H8 -3.0286 -10.8445 -6.0559 H 1 0.0000 38 H9 -3.5470 -9.5349 -3.8003 H 1 0.0000 39 H10 -3.2647 -13.3204 -7.5116 H 1 0.0000 40 H11 -2.1000 -15.1121 -8.7586 H 1 0.0000 41 H12 0.2971 -15.9600 -5.3101 H 1 0.0000 42 H13 -0.8433 -14.1829 -4.0513 H 1 0.0000 43 H14 0.6249 -17.2014 -7.2043 H 1 0.0000 44 H15 0.3784 -16.3209 -8.7314 H 1 0.0000 45 H16 -0.8389 -17.4957 -8.1749 H 1 0.0000 46 H17 -5.5655 -12.2530 -2.1723 H 1 0.0000 47 H18 -2.7128 -10.9888 -0.7096 H 1 0.0000 48 H19 -2.5054 -9.2472 1.0362 H 1 0.0000 49 H20 -6.4971 -7.9322 0.2071 H 1 0.0000 50 H21 -6.7256 -9.6532 -1.5337 H 1 0.0000 51 H22 -5.3052 -6.8576 1.8377 H 1 0.0000 52 H23 -3.5528 -6.7490 1.5404 H 1 0.0000 53 H24 -4.1812 -7.8904 2.7527 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_1_3 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 32.101794 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.7895 -9.7796 -5.7676 C.ar 1 0.0000 5 C4 -0.5613 -10.1089 -5.9252 C.ar 1 0.0000 6 C5 -1.2331 -10.8189 -4.9269 C.ar 1 0.0000 7 C6 -0.5448 -11.2003 -3.7699 C.ar 1 0.0000 8 C7 0.8028 -10.8778 -3.6042 C.ar 1 0.0000 9 C8 -2.6742 -11.1755 -5.0801 C.3 1 0.0000 10 C9 -2.8650 -11.9874 -6.2314 C.2 1 0.0000 11 C10 -3.7159 -11.4289 -7.0993 C.2 1 0.0000 12 C11 -4.1769 -10.1732 -6.4285 C.2 1 0.0000 13 N1 -3.4458 -10.0170 -5.3012 N.am 1 0.0000 14 C12 -3.4732 -8.8281 -4.4742 C.ar 1 0.0000 15 C13 -3.9474 -8.8684 -3.1348 C.ar 1 0.0000 16 C14 -3.9847 -7.7185 -2.3412 C.ar 1 0.0000 17 C15 -3.5479 -6.4935 -2.8541 C.ar 1 0.0000 18 C16 -3.0698 -6.4303 -4.1678 C.ar 1 0.0000 19 C17 -3.0276 -7.5724 -4.9679 C.ar 1 0.0000 20 C18 -3.5854 -5.2568 -2.0194 C.3 1 0.0000 21 O2 -5.0507 -9.4105 -6.8076 O.2 1 0.0000 22 N2 -4.1868 -11.6987 -8.2748 N.pl3 1 0.0000 23 C19 -3.2830 -11.8093 -9.4141 C.ar 1 0.0000 24 C20 -2.3177 -10.8040 -9.6944 C.ar 1 0.0000 25 C21 -1.4593 -10.9055 -10.7925 C.ar 1 0.0000 26 C22 -1.5324 -12.0112 -11.6441 C.ar 1 0.0000 27 C23 -2.4688 -13.0177 -11.3852 C.ar 1 0.0000 28 C24 -3.3287 -12.9268 -10.2904 C.ar 1 0.0000 29 C25 -0.6246 -12.1310 -12.8235 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3010 -9.2325 -6.5461 H 1 0.0000 34 H5 -1.0891 -9.8149 -6.8200 H 1 0.0000 35 H6 -1.0626 -11.7500 -2.9981 H 1 0.0000 36 H7 1.3419 -11.1742 -2.7161 H 1 0.0000 37 H8 -3.0168 -11.6958 -4.1861 H 1 0.0000 38 H9 -2.4207 -12.9453 -6.4565 H 1 0.0000 39 H10 -4.2845 -9.8106 -2.7282 H 1 0.0000 40 H11 -4.3521 -7.7728 -1.3267 H 1 0.0000 41 H12 -2.7291 -5.4857 -4.5660 H 1 0.0000 42 H13 -2.6491 -7.4971 -5.9770 H 1 0.0000 43 H14 -3.2049 -4.4158 -2.5999 H 1 0.0000 44 H15 -2.9658 -5.3967 -1.1340 H 1 0.0000 45 H16 -4.6135 -5.0540 -1.7166 H 1 0.0000 46 H17 -5.1895 -11.8326 -8.4051 H 1 0.0000 47 H18 -2.2507 -9.9481 -9.0398 H 1 0.0000 48 H19 -0.7363 -10.1276 -10.9887 H 1 0.0000 49 H20 -2.5257 -13.8747 -12.0414 H 1 0.0000 50 H21 -4.0390 -13.7193 -10.1101 H 1 0.0000 51 H22 -0.8389 -13.0581 -13.3537 H 1 0.0000 52 H23 0.4123 -12.1372 -12.4835 H 1 0.0000 53 H24 -0.7826 -11.2845 -13.4897 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_1_4 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 33.279892 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.8050 -10.8780 -3.6010 C.ar 1 0.0000 5 C4 -0.5390 -11.2290 -3.7690 C.ar 1 0.0000 6 C5 -1.2220 -10.8610 -4.9310 C.ar 1 0.0000 7 C6 -0.5530 -10.1370 -5.9240 C.ar 1 0.0000 8 C7 0.7870 -9.7810 -5.7650 C.ar 1 0.0000 9 C8 -2.6550 -11.2300 -5.1250 C.3 1 0.0000 10 C9 -2.7783 -12.2333 -6.1247 C.2 1 0.0000 11 C10 -3.5535 -11.8334 -7.1388 C.2 1 0.0000 12 C11 -4.0370 -10.4751 -6.7378 C.2 1 0.0000 13 N1 -3.3859 -10.1247 -5.6051 N.am 1 0.0000 14 C12 -3.4496 -8.8071 -5.0067 C.ar 1 0.0000 15 C13 -4.0195 -8.6045 -3.7204 C.ar 1 0.0000 16 C14 -4.0914 -7.3312 -3.1487 C.ar 1 0.0000 17 C15 -3.5950 -6.2202 -3.8372 C.ar 1 0.0000 18 C16 -3.0226 -6.3958 -5.1021 C.ar 1 0.0000 19 C17 -2.9453 -7.6626 -5.6812 C.ar 1 0.0000 20 C18 -3.6683 -4.8542 -3.2405 C.3 1 0.0000 21 O2 -4.8663 -9.7868 -7.3102 O.2 1 0.0000 22 N2 -3.9439 -12.3057 -8.2793 N.pl3 1 0.0000 23 C19 -2.9593 -12.7463 -9.2610 C.ar 1 0.0000 24 C20 -2.9052 -14.0968 -9.7014 C.ar 1 0.0000 25 C21 -1.9546 -14.5205 -10.6341 C.ar 1 0.0000 26 C22 -1.0303 -13.6136 -11.1596 C.ar 1 0.0000 27 C23 -1.0678 -12.2772 -10.7478 C.ar 1 0.0000 28 C24 -2.0143 -11.8439 -9.8190 C.ar 1 0.0000 29 C25 -0.0064 -14.0529 -12.1535 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3240 -11.1650 -2.6980 H 1 0.0000 34 H5 -1.0530 -11.7860 -3.0000 H 1 0.0000 35 H6 -1.0800 -9.8510 -6.8220 H 1 0.0000 36 H7 1.3080 -9.2170 -6.5250 H 1 0.0000 37 H8 -3.0711 -11.5801 -4.1807 H 1 0.0000 38 H9 -2.3378 -13.2188 -6.1425 H 1 0.0000 39 H10 -4.4033 -9.4568 -3.1791 H 1 0.0000 40 H11 -4.5318 -7.2011 -2.1708 H 1 0.0000 41 H12 -2.6358 -5.5396 -5.6353 H 1 0.0000 42 H13 -2.4938 -7.7712 -6.6567 H 1 0.0000 43 H14 -3.2308 -4.1328 -3.9314 H 1 0.0000 44 H15 -3.1169 -4.8377 -2.3009 H 1 0.0000 45 H16 -4.7114 -4.5940 -3.0558 H 1 0.0000 46 H17 -4.9394 -12.3687 -8.4924 H 1 0.0000 47 H18 -3.6180 -14.8040 -9.3043 H 1 0.0000 48 H19 -1.9294 -15.5525 -10.9513 H 1 0.0000 49 H20 -0.3552 -11.5737 -11.1546 H 1 0.0000 50 H21 -2.0250 -10.8064 -9.5213 H 1 0.0000 51 H22 0.6122 -13.2023 -12.4374 H 1 0.0000 52 H23 -0.5070 -14.4505 -13.0380 H 1 0.0000 53 H24 0.6184 -14.8274 -11.7118 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_1_5 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 33.532508 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.7895 -9.7796 -5.7676 C.ar 1 0.0000 5 C4 -0.5613 -10.1089 -5.9252 C.ar 1 0.0000 6 C5 -1.2331 -10.8189 -4.9269 C.ar 1 0.0000 7 C6 -0.5448 -11.2003 -3.7699 C.ar 1 0.0000 8 C7 0.8028 -10.8778 -3.6042 C.ar 1 0.0000 9 C8 -2.6742 -11.1755 -5.0801 C.3 1 0.0000 10 C9 -3.4454 -10.5818 -4.0438 C.2 1 0.0000 11 C10 -4.1002 -11.4985 -3.3226 C.2 1 0.0000 12 C11 -3.7861 -12.8026 -3.9859 C.2 1 0.0000 13 N1 -2.8538 -12.5661 -4.9370 N.am 1 0.0000 14 C12 -2.1637 -13.6052 -5.6735 C.ar 1 0.0000 15 C13 -1.9884 -13.5231 -7.0817 C.ar 1 0.0000 16 C14 -1.3329 -14.5318 -7.7933 C.ar 1 0.0000 17 C15 -0.8281 -15.6516 -7.1257 C.ar 1 0.0000 18 C16 -0.9822 -15.7511 -5.7383 C.ar 1 0.0000 19 C17 -1.6340 -14.7495 -5.0186 C.ar 1 0.0000 20 C18 -0.1292 -16.7380 -7.8731 C.3 1 0.0000 21 O2 -4.2680 -13.8950 -3.7342 O.2 1 0.0000 22 N2 -4.8694 -11.5155 -2.2813 N.pl3 1 0.0000 23 C19 -4.3223 -11.2025 -0.9660 C.ar 1 0.0000 24 C20 -4.9100 -10.2090 -0.1364 C.ar 1 0.0000 25 C21 -4.3787 -9.9021 1.1193 C.ar 1 0.0000 26 C22 -3.2483 -10.5758 1.5897 C.ar 1 0.0000 27 C23 -2.6560 -11.5632 0.7952 C.ar 1 0.0000 28 C24 -3.1801 -11.8784 -0.4587 C.ar 1 0.0000 29 C25 -2.6672 -10.2556 2.9273 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3010 -9.2325 -6.5461 H 1 0.0000 34 H5 -1.0891 -9.8149 -6.8200 H 1 0.0000 35 H6 -1.0626 -11.7500 -2.9981 H 1 0.0000 36 H7 1.3419 -11.1742 -2.7161 H 1 0.0000 37 H8 -3.0286 -10.8445 -6.0559 H 1 0.0000 38 H9 -3.5470 -9.5349 -3.8003 H 1 0.0000 39 H10 -2.3724 -12.6606 -7.6064 H 1 0.0000 40 H11 -1.2141 -14.4491 -8.8639 H 1 0.0000 41 H12 -0.5907 -16.6140 -5.2194 H 1 0.0000 42 H13 -1.7349 -14.8486 -3.9476 H 1 0.0000 43 H14 0.1852 -17.5143 -7.1748 H 1 0.0000 44 H15 0.7450 -16.3279 -8.3779 H 1 0.0000 45 H16 -0.8088 -17.1665 -8.6110 H 1 0.0000 46 H17 -5.8575 -11.7489 -2.3797 H 1 0.0000 47 H18 -5.7862 -9.6860 -0.4894 H 1 0.0000 48 H19 -4.8393 -9.1405 1.7310 H 1 0.0000 49 H20 -1.7829 -12.0869 1.1580 H 1 0.0000 50 H21 -2.7072 -12.6475 -1.0501 H 1 0.0000 51 H22 -1.7977 -10.8870 3.1059 H 1 0.0000 52 H23 -3.4152 -10.4385 3.7006 H 1 0.0000 53 H24 -2.3693 -9.2086 2.9516 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_1_6 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 33.593182 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.7895 -9.7796 -5.7676 C.ar 1 0.0000 5 C4 -0.5613 -10.1089 -5.9252 C.ar 1 0.0000 6 C5 -1.2331 -10.8189 -4.9269 C.ar 1 0.0000 7 C6 -0.5448 -11.2003 -3.7699 C.ar 1 0.0000 8 C7 0.8028 -10.8778 -3.6042 C.ar 1 0.0000 9 C8 -2.6742 -11.1755 -5.0801 C.3 1 0.0000 10 C9 -2.8465 -12.0978 -6.1481 C.2 1 0.0000 11 C10 -3.6692 -11.6218 -7.0894 C.2 1 0.0000 12 C11 -4.1314 -10.3005 -6.5606 C.2 1 0.0000 13 N1 -3.4262 -10.0380 -5.4365 N.am 1 0.0000 14 C12 -3.4596 -8.7714 -4.7344 C.ar 1 0.0000 15 C13 -3.6069 -7.5416 -5.4319 C.ar 1 0.0000 16 C14 -3.6270 -6.3191 -4.7549 C.ar 1 0.0000 17 C15 -3.5051 -6.2821 -3.3626 C.ar 1 0.0000 18 C16 -3.3664 -7.4805 -2.6534 C.ar 1 0.0000 19 C17 -3.3459 -8.7060 -3.3196 C.ar 1 0.0000 20 C18 -3.5213 -4.9836 -2.6269 C.3 1 0.0000 21 O2 -4.9865 -9.5717 -7.0368 O.2 1 0.0000 22 N2 -4.1144 -12.0046 -8.2433 N.pl3 1 0.0000 23 C19 -4.4965 -13.3966 -8.4519 C.ar 1 0.0000 24 C20 -3.6357 -14.3089 -9.1207 C.ar 1 0.0000 25 C21 -4.0070 -15.6399 -9.3296 C.ar 1 0.0000 26 C22 -5.2447 -16.1053 -8.8773 C.ar 1 0.0000 27 C23 -6.1066 -15.2289 -8.2095 C.ar 1 0.0000 28 C24 -5.7442 -13.8990 -7.9940 C.ar 1 0.0000 29 C25 -5.6566 -17.5235 -9.0971 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3010 -9.2325 -6.5461 H 1 0.0000 34 H5 -1.0891 -9.8149 -6.8200 H 1 0.0000 35 H6 -1.0626 -11.7500 -2.9981 H 1 0.0000 36 H7 1.3419 -11.1742 -2.7161 H 1 0.0000 37 H8 -3.0448 -11.5995 -4.1472 H 1 0.0000 38 H9 -2.4084 -13.0777 -6.2642 H 1 0.0000 39 H10 -3.7046 -7.5597 -6.5075 H 1 0.0000 40 H11 -3.7370 -5.3968 -5.3066 H 1 0.0000 41 H12 -3.2747 -7.4552 -1.5774 H 1 0.0000 42 H13 -3.2429 -9.6168 -2.7477 H 1 0.0000 43 H14 -3.4139 -5.1712 -1.5581 H 1 0.0000 44 H15 -4.4653 -4.4721 -2.8127 H 1 0.0000 45 H16 -2.6950 -4.3606 -2.9714 H 1 0.0000 46 H17 -4.1970 -11.3336 -9.0072 H 1 0.0000 47 H18 -2.6755 -13.9598 -9.4701 H 1 0.0000 48 H19 -3.3387 -16.3145 -9.8440 H 1 0.0000 49 H20 -7.0634 -15.5873 -7.8570 H 1 0.0000 50 H21 -6.4253 -13.2444 -7.4719 H 1 0.0000 51 H22 -6.6466 -17.6840 -8.6718 H 1 0.0000 52 H23 -4.9398 -18.1884 -8.6124 H 1 0.0000 53 H24 -5.6799 -17.7326 -10.1654 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_1_7 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 34.392963 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.7895 -9.7796 -5.7676 C.ar 1 0.0000 5 C4 -0.5613 -10.1089 -5.9252 C.ar 1 0.0000 6 C5 -1.2331 -10.8189 -4.9269 C.ar 1 0.0000 7 C6 -0.5448 -11.2003 -3.7699 C.ar 1 0.0000 8 C7 0.8028 -10.8778 -3.6042 C.ar 1 0.0000 9 C8 -2.6742 -11.1755 -5.0801 C.3 1 0.0000 10 C9 -2.8337 -12.1831 -6.0702 C.2 1 0.0000 11 C10 -3.6323 -11.7815 -7.0654 C.2 1 0.0000 12 C11 -4.0921 -10.4166 -6.6595 C.2 1 0.0000 13 N1 -3.4075 -10.0660 -5.5467 N.am 1 0.0000 14 C12 -3.4428 -8.7445 -4.9545 C.ar 1 0.0000 15 C13 -3.6687 -7.5847 -5.7445 C.ar 1 0.0000 16 C14 -3.6907 -6.3089 -5.1742 C.ar 1 0.0000 17 C15 -3.4925 -6.1476 -3.7997 C.ar 1 0.0000 18 C16 -3.2756 -7.2754 -3.0002 C.ar 1 0.0000 19 C17 -3.2526 -8.5533 -3.5594 C.ar 1 0.0000 20 C18 -3.5099 -4.7910 -3.1776 C.3 1 0.0000 21 O2 -4.9301 -9.7237 -7.2133 O.2 1 0.0000 22 N2 -4.0576 -12.2565 -8.1923 N.pl3 1 0.0000 23 C19 -3.2273 -13.1844 -8.9517 C.ar 1 0.0000 24 C20 -2.0682 -12.7433 -9.6465 C.ar 1 0.0000 25 C21 -1.2792 -13.6313 -10.3828 C.ar 1 0.0000 26 C22 -1.6171 -14.9857 -10.4487 C.ar 1 0.0000 27 C23 -2.7489 -15.4459 -9.7674 C.ar 1 0.0000 28 C24 -3.5417 -14.5680 -9.0278 C.ar 1 0.0000 29 C25 -0.7860 -15.9451 -11.2349 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3010 -9.2325 -6.5461 H 1 0.0000 34 H5 -1.0891 -9.8149 -6.8200 H 1 0.0000 35 H6 -1.0626 -11.7500 -2.9981 H 1 0.0000 36 H7 1.3419 -11.1742 -2.7161 H 1 0.0000 37 H8 -3.0679 -11.5164 -4.1230 H 1 0.0000 38 H9 -2.4030 -13.1728 -6.0942 H 1 0.0000 39 H10 -3.8256 -7.6989 -6.8070 H 1 0.0000 40 H11 -3.8612 -5.4414 -5.7951 H 1 0.0000 41 H12 -3.1249 -7.1541 -1.9374 H 1 0.0000 42 H13 -3.0882 -9.4077 -2.9189 H 1 0.0000 43 H14 -3.3370 -4.8818 -2.1048 H 1 0.0000 44 H15 -4.4789 -4.3237 -3.3510 H 1 0.0000 45 H16 -2.7247 -4.1777 -3.6217 H 1 0.0000 46 H17 -4.9722 -11.9812 -8.5501 H 1 0.0000 47 H18 -1.7966 -11.6995 -9.5980 H 1 0.0000 48 H19 -0.4051 -13.2732 -10.9062 H 1 0.0000 49 H20 -3.0109 -16.4934 -9.8152 H 1 0.0000 50 H21 -4.4071 -14.9493 -8.5074 H 1 0.0000 51 H22 -1.2143 -16.9438 -11.1581 H 1 0.0000 52 H23 0.2307 -15.9533 -10.8384 H 1 0.0000 53 H24 -0.7655 -15.6358 -12.2786 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_1_8 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 34.988721 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.8050 -10.8780 -3.6010 C.ar 1 0.0000 5 C4 -0.5390 -11.2290 -3.7690 C.ar 1 0.0000 6 C5 -1.2220 -10.8610 -4.9310 C.ar 1 0.0000 7 C6 -0.5530 -10.1370 -5.9240 C.ar 1 0.0000 8 C7 0.7870 -9.7810 -5.7650 C.ar 1 0.0000 9 C8 -2.6550 -11.2300 -5.1250 C.3 1 0.0000 10 C9 -3.4760 -10.5402 -4.1916 C.2 1 0.0000 11 C10 -4.1724 -11.3839 -3.4220 C.2 1 0.0000 12 C11 -3.8311 -12.7453 -3.9411 C.2 1 0.0000 13 N1 -2.8492 -12.6006 -4.8602 N.am 1 0.0000 14 C12 -2.1272 -13.7053 -5.4576 C.ar 1 0.0000 15 C13 -1.7662 -14.8512 -4.6980 C.ar 1 0.0000 16 C14 -1.0591 -15.9114 -5.2721 C.ar 1 0.0000 17 C15 -0.6927 -15.8662 -6.6206 C.ar 1 0.0000 18 C16 -1.0435 -14.7516 -7.3905 C.ar 1 0.0000 19 C17 -1.7499 -13.6886 -6.8274 C.ar 1 0.0000 20 C18 0.0655 -16.9895 -7.2459 C.3 1 0.0000 21 O2 -4.3312 -13.8087 -3.6124 O.2 1 0.0000 22 N2 -4.9949 -11.3016 -2.4255 N.pl3 1 0.0000 23 C19 -6.1109 -10.3641 -2.4773 C.ar 1 0.0000 24 C20 -6.1750 -9.2398 -1.6096 C.ar 1 0.0000 25 C21 -7.2500 -8.3479 -1.6526 C.ar 1 0.0000 26 C22 -8.2931 -8.5450 -2.5615 C.ar 1 0.0000 27 C23 -8.2496 -9.6398 -3.4312 C.ar 1 0.0000 28 C24 -7.1798 -10.5346 -3.3978 C.ar 1 0.0000 29 C25 -9.4501 -7.6028 -2.6158 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3240 -11.1650 -2.6980 H 1 0.0000 34 H5 -1.0530 -11.7860 -3.0000 H 1 0.0000 35 H6 -1.0800 -9.8510 -6.8220 H 1 0.0000 36 H7 1.3080 -9.2170 -6.5250 H 1 0.0000 37 H8 -2.9563 -10.9932 -6.1451 H 1 0.0000 38 H9 -3.5846 -9.4748 -4.0542 H 1 0.0000 39 H10 -2.0470 -14.8969 -3.6561 H 1 0.0000 40 H11 -0.7929 -16.7709 -4.6743 H 1 0.0000 41 H12 -0.7641 -14.7152 -8.4334 H 1 0.0000 42 H13 -2.0127 -12.8422 -7.4453 H 1 0.0000 43 H14 0.2517 -16.7611 -8.2958 H 1 0.0000 44 H15 -0.5171 -17.9073 -7.1717 H 1 0.0000 45 H16 1.0167 -17.1185 -6.7278 H 1 0.0000 46 H17 -4.8623 -11.8909 -1.6035 H 1 0.0000 47 H18 -5.3717 -9.0767 -0.9069 H 1 0.0000 48 H19 -7.2799 -7.5027 -0.9810 H 1 0.0000 49 H20 -9.0542 -9.7930 -4.1364 H 1 0.0000 50 H21 -7.1678 -11.3687 -4.0827 H 1 0.0000 51 H22 -10.1482 -7.9291 -3.3858 H 1 0.0000 52 H23 -9.0900 -6.6000 -2.8519 H 1 0.0000 53 H24 -9.9521 -7.5894 -1.6497 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_1_9 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 35.139212 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.7895 -9.7796 -5.7676 C.ar 1 0.0000 5 C4 -0.5613 -10.1089 -5.9252 C.ar 1 0.0000 6 C5 -1.2331 -10.8189 -4.9269 C.ar 1 0.0000 7 C6 -0.5448 -11.2003 -3.7699 C.ar 1 0.0000 8 C7 0.8028 -10.8778 -3.6042 C.ar 1 0.0000 9 C8 -2.6742 -11.1755 -5.0801 C.3 1 0.0000 10 C9 -2.8385 -12.1497 -6.1023 C.2 1 0.0000 11 C10 -3.6468 -11.7178 -7.0767 C.2 1 0.0000 12 C11 -4.1079 -10.3691 -6.6212 C.2 1 0.0000 13 N1 -3.4152 -10.0537 -5.5030 N.am 1 0.0000 14 C12 -3.4501 -8.7530 -4.8662 C.ar 1 0.0000 15 C13 -3.2700 -8.6101 -3.4635 C.ar 1 0.0000 16 C14 -3.3157 -7.3560 -2.8483 C.ar 1 0.0000 17 C15 -3.5380 -6.2047 -3.6097 C.ar 1 0.0000 18 C16 -3.7107 -6.3196 -4.9937 C.ar 1 0.0000 19 C17 -3.6661 -7.5665 -5.6177 C.ar 1 0.0000 20 C18 -3.5927 -4.8595 -2.9656 C.3 1 0.0000 21 O2 -4.9529 -9.6611 -7.1444 O.2 1 0.0000 22 N2 -4.0799 -12.1562 -8.2154 N.pl3 1 0.0000 23 C19 -3.1847 -12.8914 -9.1015 C.ar 1 0.0000 24 C20 -3.5366 -14.1686 -9.6168 C.ar 1 0.0000 25 C21 -2.6737 -14.8772 -10.4572 C.ar 1 0.0000 26 C22 -1.4353 -14.3363 -10.8132 C.ar 1 0.0000 27 C23 -1.0689 -13.0775 -10.3252 C.ar 1 0.0000 28 C24 -1.9242 -12.3612 -9.4875 C.ar 1 0.0000 29 C25 -0.5013 -15.0837 -11.7067 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3010 -9.2325 -6.5461 H 1 0.0000 34 H5 -1.0891 -9.8149 -6.8200 H 1 0.0000 35 H6 -1.0626 -11.7500 -2.9981 H 1 0.0000 36 H7 1.3419 -11.1742 -2.7161 H 1 0.0000 37 H8 -3.0587 -11.5499 -4.1318 H 1 0.0000 38 H9 -2.4046 -13.1365 -6.1632 H 1 0.0000 39 H10 -3.0950 -9.4932 -2.8668 H 1 0.0000 40 H11 -3.1791 -7.2721 -1.7799 H 1 0.0000 41 H12 -3.8799 -5.4316 -5.5850 H 1 0.0000 42 H13 -3.7974 -7.6268 -6.6883 H 1 0.0000 43 H14 -3.7741 -4.1001 -3.7269 H 1 0.0000 44 H15 -2.6450 -4.6556 -2.4680 H 1 0.0000 45 H16 -4.4008 -4.8401 -2.2331 H 1 0.0000 46 H17 -5.0464 -11.9866 -8.4940 H 1 0.0000 47 H18 -4.4932 -14.5930 -9.3508 H 1 0.0000 48 H19 -2.9601 -15.8481 -10.8336 H 1 0.0000 49 H20 -0.1125 -12.6563 -10.6009 H 1 0.0000 50 H21 -1.6198 -11.3899 -9.1284 H 1 0.0000 51 H22 0.4016 -14.4944 -11.8624 H 1 0.0000 52 H23 -0.9868 -15.2668 -12.6667 H 1 0.0000 53 H24 -0.2414 -16.0348 -11.2448 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_1_10 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 35.333016 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.7895 -9.7796 -5.7676 C.ar 1 0.0000 5 C4 -0.5613 -10.1089 -5.9252 C.ar 1 0.0000 6 C5 -1.2331 -10.8189 -4.9269 C.ar 1 0.0000 7 C6 -0.5448 -11.2003 -3.7699 C.ar 1 0.0000 8 C7 0.8028 -10.8778 -3.6042 C.ar 1 0.0000 9 C8 -2.6742 -11.1755 -5.0801 C.3 1 0.0000 10 C9 -3.4605 -10.4904 -4.1140 C.2 1 0.0000 11 C10 -4.1390 -11.3377 -3.3323 C.2 1 0.0000 12 C11 -3.8241 -12.6956 -3.8768 C.2 1 0.0000 13 N1 -2.8703 -12.5476 -4.8245 N.am 1 0.0000 14 C12 -2.1756 -13.6506 -5.4562 C.ar 1 0.0000 15 C13 -1.9295 -14.8660 -4.7617 C.ar 1 0.0000 16 C14 -1.2486 -15.9254 -5.3679 C.ar 1 0.0000 17 C15 -0.7948 -15.8100 -6.6852 C.ar 1 0.0000 18 C16 -1.0318 -14.6256 -7.3918 C.ar 1 0.0000 19 C17 -1.7111 -13.5627 -6.7962 C.ar 1 0.0000 20 C18 -0.0632 -16.9318 -7.3440 C.3 1 0.0000 21 O2 -4.3218 -13.7590 -3.5444 O.2 1 0.0000 22 N2 -4.9294 -11.2607 -2.3098 N.pl3 1 0.0000 23 C19 -6.2005 -10.5546 -2.4228 C.ar 1 0.0000 24 C20 -6.4824 -9.4055 -1.6348 C.ar 1 0.0000 25 C21 -7.7048 -8.7358 -1.7360 C.ar 1 0.0000 26 C22 -8.6835 -9.1866 -2.6259 C.ar 1 0.0000 27 C23 -8.4273 -10.3108 -3.4180 C.ar 1 0.0000 28 C24 -7.2094 -10.9849 -3.3261 C.ar 1 0.0000 29 C25 -9.9957 -8.4837 -2.7417 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3010 -9.2325 -6.5461 H 1 0.0000 34 H5 -1.0891 -9.8149 -6.8200 H 1 0.0000 35 H6 -1.0626 -11.7500 -2.9981 H 1 0.0000 36 H7 1.3419 -11.1742 -2.7161 H 1 0.0000 37 H8 -3.0053 -10.9251 -6.0876 H 1 0.0000 38 H9 -3.5568 -9.4259 -3.9616 H 1 0.0000 39 H10 -2.2785 -14.9662 -3.7444 H 1 0.0000 40 H11 -1.0704 -16.8388 -4.8192 H 1 0.0000 41 H12 -0.6847 -14.5346 -8.4107 H 1 0.0000 42 H13 -1.8854 -12.6613 -7.3657 H 1 0.0000 43 H14 0.2023 -16.6435 -8.3615 H 1 0.0000 44 H15 -0.7006 -17.8152 -7.3715 H 1 0.0000 45 H16 0.8441 -17.1542 -6.7807 H 1 0.0000 46 H17 -4.6633 -11.6924 -1.4247 H 1 0.0000 47 H18 -5.7308 -9.0471 -0.9475 H 1 0.0000 48 H19 -7.8989 -7.8671 -1.1244 H 1 0.0000 49 H20 -9.1820 -10.6599 -4.1084 H 1 0.0000 50 H21 -7.0348 -11.8470 -3.9517 H 1 0.0000 51 H22 -10.6127 -8.9870 -3.4851 H 1 0.0000 52 H23 -9.8273 -7.4498 -3.0477 H 1 0.0000 53 H24 -10.5009 -8.4985 -1.7773 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_2_1 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 30.452900 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.7895 -9.7796 -5.7676 C.ar 1 0.0000 5 C4 -0.5613 -10.1089 -5.9252 C.ar 1 0.0000 6 C5 -1.2331 -10.8189 -4.9269 C.ar 1 0.0000 7 C6 -0.5448 -11.2003 -3.7699 C.ar 1 0.0000 8 C7 0.8028 -10.8778 -3.6042 C.ar 1 0.0000 9 C8 -2.6742 -11.1755 -5.0801 C.3 1 0.0000 10 C9 -2.8553 -12.0436 -6.1912 C.2 1 0.0000 11 C10 -3.6922 -11.5255 -7.0970 C.2 1 0.0000 12 C11 -4.1544 -10.2351 -6.4963 C.2 1 0.0000 13 N1 -3.4364 -10.0257 -5.3692 N.am 1 0.0000 14 C12 -3.4673 -8.7964 -4.6036 C.ar 1 0.0000 15 C13 -2.9886 -7.5733 -5.1470 C.ar 1 0.0000 16 C14 -3.0077 -6.3900 -4.4035 C.ar 1 0.0000 17 C15 -3.5072 -6.3858 -3.0977 C.ar 1 0.0000 18 C16 -3.9909 -7.5764 -2.5438 C.ar 1 0.0000 19 C17 -3.9770 -8.7627 -3.2777 C.ar 1 0.0000 20 C18 -3.5304 -5.1304 -2.2908 C.3 1 0.0000 21 O2 -5.0191 -9.4881 -6.9245 O.2 1 0.0000 22 N2 -4.1501 -11.8519 -8.2632 N.pl3 1 0.0000 23 C19 -3.2860 -11.7723 -9.4350 C.ar 1 0.0000 24 C20 -2.8510 -10.5215 -9.9499 C.ar 1 0.0000 25 C21 -2.0327 -10.4457 -11.0821 C.ar 1 0.0000 26 C22 -1.6189 -11.6126 -11.7306 C.ar 1 0.0000 27 C23 -2.0273 -12.8562 -11.2388 C.ar 1 0.0000 28 C24 -2.8429 -12.9433 -10.1084 C.ar 1 0.0000 29 C25 -0.7470 -11.5464 -12.9392 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3010 -9.2325 -6.5461 H 1 0.0000 34 H5 -1.0891 -9.8149 -6.8200 H 1 0.0000 35 H6 -1.0626 -11.7500 -2.9981 H 1 0.0000 36 H7 1.3419 -11.1742 -2.7161 H 1 0.0000 37 H8 -3.0308 -11.6482 -4.1654 H 1 0.0000 38 H9 -2.4138 -13.0139 -6.3621 H 1 0.0000 39 H10 -2.6032 -7.5654 -6.1560 H 1 0.0000 40 H11 -2.6356 -5.4728 -4.8364 H 1 0.0000 41 H12 -4.3799 -7.5757 -1.5360 H 1 0.0000 42 H13 -4.3612 -9.6669 -2.8282 H 1 0.0000 43 H14 -3.9543 -5.3389 -1.3080 H 1 0.0000 44 H15 -4.1400 -4.3832 -2.7982 H 1 0.0000 45 H16 -2.5131 -4.7539 -2.1755 H 1 0.0000 46 H17 -5.1161 -12.1660 -8.3625 H 1 0.0000 47 H18 -3.1615 -9.6161 -9.4521 H 1 0.0000 48 H19 -1.7172 -9.4832 -11.4585 H 1 0.0000 49 H20 -1.7095 -13.7576 -11.7386 H 1 0.0000 50 H21 -3.1411 -13.9149 -9.7450 H 1 0.0000 51 H22 -0.5378 -12.5552 -13.2923 H 1 0.0000 52 H23 0.1887 -11.0502 -12.6847 H 1 0.0000 53 H24 -1.2552 -10.9843 -13.7231 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_2_2 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 32.215244 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.7895 -9.7796 -5.7676 C.ar 1 0.0000 5 C4 -0.5613 -10.1089 -5.9252 C.ar 1 0.0000 6 C5 -1.2331 -10.8189 -4.9269 C.ar 1 0.0000 7 C6 -0.5448 -11.2003 -3.7699 C.ar 1 0.0000 8 C7 0.8028 -10.8778 -3.6042 C.ar 1 0.0000 9 C8 -2.6742 -11.1755 -5.0801 C.3 1 0.0000 10 C9 -3.4352 -10.6393 -4.0057 C.2 1 0.0000 11 C10 -4.0763 -11.5949 -3.3237 C.2 1 0.0000 12 C11 -3.7639 -12.8620 -4.0559 C.2 1 0.0000 13 N1 -2.8449 -12.5725 -5.0053 N.am 1 0.0000 14 C12 -2.1590 -13.5691 -5.8019 C.ar 1 0.0000 15 C13 -1.4527 -14.6436 -5.1961 C.ar 1 0.0000 16 C14 -0.7811 -15.5981 -5.9651 C.ar 1 0.0000 17 C15 -0.7945 -15.5156 -7.3607 C.ar 1 0.0000 18 C16 -1.4894 -14.4707 -7.9801 C.ar 1 0.0000 19 C17 -2.1636 -13.5134 -7.2218 C.ar 1 0.0000 20 C18 -0.0787 -16.5258 -8.1943 C.3 1 0.0000 21 O2 -4.2370 -13.9685 -3.8538 O.2 1 0.0000 22 N2 -4.8321 -11.6689 -2.2751 N.pl3 1 0.0000 23 C19 -4.7418 -10.6489 -1.2369 C.ar 1 0.0000 24 C20 -3.5687 -10.4960 -0.4500 C.ar 1 0.0000 25 C21 -3.4879 -9.5258 0.5547 C.ar 1 0.0000 26 C22 -4.5700 -8.6761 0.8009 C.ar 1 0.0000 27 C23 -5.7331 -8.8015 0.0348 C.ar 1 0.0000 28 C24 -5.8236 -9.7657 -0.9715 C.ar 1 0.0000 29 C25 -4.4978 -7.6377 1.8695 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3010 -9.2325 -6.5461 H 1 0.0000 34 H5 -1.0891 -9.8149 -6.8200 H 1 0.0000 35 H6 -1.0626 -11.7500 -2.9981 H 1 0.0000 36 H7 1.3419 -11.1742 -2.7161 H 1 0.0000 37 H8 -3.0426 -10.7977 -6.0335 H 1 0.0000 38 H9 -3.5390 -9.6066 -3.7083 H 1 0.0000 39 H10 -1.4386 -14.7178 -4.1187 H 1 0.0000 40 H11 -0.2482 -16.4045 -5.4824 H 1 0.0000 41 H12 -1.5038 -14.4059 -9.0583 H 1 0.0000 42 H13 -2.6967 -12.7199 -7.7251 H 1 0.0000 43 H14 -0.2109 -16.2843 -9.2494 H 1 0.0000 44 H15 -0.4861 -17.5165 -7.9946 H 1 0.0000 45 H16 0.9840 -16.5121 -7.9487 H 1 0.0000 46 H17 -5.4921 -12.4409 -2.1752 H 1 0.0000 47 H18 -2.7270 -11.1443 -0.6372 H 1 0.0000 48 H19 -2.5870 -9.4301 1.1436 H 1 0.0000 49 H20 -6.5693 -8.1471 0.2242 H 1 0.0000 50 H21 -6.7302 -9.8400 -1.5526 H 1 0.0000 51 H22 -5.4349 -7.0836 1.9019 H 1 0.0000 52 H23 -3.6788 -6.9525 1.6547 H 1 0.0000 53 H24 -4.3261 -8.1192 2.8325 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_2_3 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 33.677923 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.7895 -9.7796 -5.7676 C.ar 1 0.0000 5 C4 -0.5613 -10.1089 -5.9252 C.ar 1 0.0000 6 C5 -1.2331 -10.8189 -4.9269 C.ar 1 0.0000 7 C6 -0.5448 -11.2003 -3.7699 C.ar 1 0.0000 8 C7 0.8028 -10.8778 -3.6042 C.ar 1 0.0000 9 C8 -2.6742 -11.1755 -5.0801 C.3 1 0.0000 10 C9 -2.8337 -12.1831 -6.0702 C.2 1 0.0000 11 C10 -3.6323 -11.7815 -7.0654 C.2 1 0.0000 12 C11 -4.0921 -10.4166 -6.6595 C.2 1 0.0000 13 N1 -3.4075 -10.0660 -5.5467 N.am 1 0.0000 14 C12 -3.4428 -8.7445 -4.9545 C.ar 1 0.0000 15 C13 -3.4157 -7.5721 -5.7576 C.ar 1 0.0000 16 C14 -3.4377 -6.2973 -5.1850 C.ar 1 0.0000 17 C15 -3.4913 -6.1493 -3.7958 C.ar 1 0.0000 18 C16 -3.5262 -7.2891 -2.9847 C.ar 1 0.0000 19 C17 -3.5055 -8.5659 -3.5462 C.ar 1 0.0000 20 C18 -3.5117 -4.7942 -3.1704 C.3 1 0.0000 21 O2 -4.9301 -9.7237 -7.2133 O.2 1 0.0000 22 N2 -4.0576 -12.2565 -8.1923 N.pl3 1 0.0000 23 C19 -3.1103 -12.7935 -9.1620 C.ar 1 0.0000 24 C20 -3.2891 -14.0809 -9.7362 C.ar 1 0.0000 25 C21 -2.3726 -14.6007 -10.6566 C.ar 1 0.0000 26 C22 -1.2553 -13.8518 -11.0365 C.ar 1 0.0000 27 C23 -1.0610 -12.5789 -10.4914 C.ar 1 0.0000 28 C24 -1.9705 -12.0499 -9.5729 C.ar 1 0.0000 29 C25 -0.2697 -14.3941 -12.0163 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3010 -9.2325 -6.5461 H 1 0.0000 34 H5 -1.0891 -9.8149 -6.8200 H 1 0.0000 35 H6 -1.0626 -11.7500 -2.9981 H 1 0.0000 36 H7 1.3419 -11.1742 -2.7161 H 1 0.0000 37 H8 -3.0679 -11.5164 -4.1230 H 1 0.0000 38 H9 -2.4030 -13.1728 -6.0942 H 1 0.0000 39 H10 -3.3771 -7.6757 -6.8320 H 1 0.0000 40 H11 -3.4133 -5.4204 -5.8155 H 1 0.0000 41 H12 -3.5704 -7.1778 -1.9111 H 1 0.0000 42 H13 -3.5386 -9.4292 -2.8976 H 1 0.0000 43 H14 -3.5539 -4.8962 -2.0856 H 1 0.0000 44 H15 -4.3871 -4.2464 -3.5181 H 1 0.0000 45 H16 -2.6075 -4.2517 -3.4496 H 1 0.0000 46 H17 -5.0564 -12.2558 -8.4019 H 1 0.0000 47 H18 -4.1517 -14.6633 -9.4524 H 1 0.0000 48 H19 -2.5267 -15.5839 -11.0775 H 1 0.0000 49 H20 -0.1988 -12.0000 -10.7829 H 1 0.0000 50 H21 -1.8013 -11.0631 -9.1696 H 1 0.0000 51 H22 0.5214 -13.6632 -12.1785 H 1 0.0000 52 H23 -0.7724 -14.5995 -12.9605 H 1 0.0000 53 H24 0.1610 -15.3162 -11.6253 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_2_4 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 34.321223 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.8050 -10.8780 -3.6010 C.ar 1 0.0000 5 C4 -0.5390 -11.2290 -3.7690 C.ar 1 0.0000 6 C5 -1.2220 -10.8610 -4.9310 C.ar 1 0.0000 7 C6 -0.5530 -10.1370 -5.9240 C.ar 1 0.0000 8 C7 0.7870 -9.7810 -5.7650 C.ar 1 0.0000 9 C8 -2.6550 -11.2300 -5.1250 C.3 1 0.0000 10 C9 -2.7727 -12.2815 -6.0746 C.2 1 0.0000 11 C10 -3.5320 -11.9280 -7.1176 C.2 1 0.0000 12 C11 -4.0109 -10.5483 -6.7916 C.2 1 0.0000 13 N1 -3.3719 -10.1455 -5.6695 N.am 1 0.0000 14 C12 -3.4337 -8.7991 -5.1389 C.ar 1 0.0000 15 C13 -3.2102 -7.6657 -5.9671 C.ar 1 0.0000 16 C14 -3.2583 -6.3673 -5.4519 C.ar 1 0.0000 17 C15 -3.5341 -6.1559 -4.0977 C.ar 1 0.0000 18 C16 -3.7650 -7.2560 -3.2641 C.ar 1 0.0000 19 C17 -3.7201 -8.5559 -3.7685 C.ar 1 0.0000 20 C18 -3.5850 -4.7752 -3.5332 C.3 1 0.0000 21 O2 -4.8278 -9.8843 -7.4087 O.2 1 0.0000 22 N2 -3.9111 -12.4546 -8.2379 N.pl3 1 0.0000 23 C19 -4.2545 -13.8704 -8.2997 C.ar 1 0.0000 24 C20 -3.4517 -14.7957 -9.0197 C.ar 1 0.0000 25 C21 -3.7893 -16.1516 -9.0893 C.ar 1 0.0000 26 C22 -4.9320 -16.6265 -8.4395 C.ar 1 0.0000 27 C23 -5.7343 -15.7371 -7.7180 C.ar 1 0.0000 28 C24 -5.4057 -14.3819 -7.6408 C.ar 1 0.0000 29 C25 -5.3041 -18.0695 -8.5061 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3240 -11.1650 -2.6980 H 1 0.0000 34 H5 -1.0530 -11.7860 -3.0000 H 1 0.0000 35 H6 -1.0800 -9.8510 -6.8220 H 1 0.0000 36 H7 1.3080 -9.2170 -6.5250 H 1 0.0000 37 H8 -3.0856 -11.5295 -4.1699 H 1 0.0000 38 H9 -2.3390 -13.2695 -6.0371 H 1 0.0000 39 H10 -2.9990 -7.8183 -7.0153 H 1 0.0000 40 H11 -3.0820 -5.5211 -6.1000 H 1 0.0000 41 H12 -3.9810 -7.0956 -2.2179 H 1 0.0000 42 H13 -3.9072 -9.3873 -3.1045 H 1 0.0000 43 H14 -3.8126 -4.8272 -2.4680 H 1 0.0000 44 H15 -4.3596 -4.2025 -4.0425 H 1 0.0000 45 H16 -2.6190 -4.2889 -3.6752 H 1 0.0000 46 H17 -3.9705 -11.8785 -9.0783 H 1 0.0000 47 H18 -2.5651 -14.4383 -9.5197 H 1 0.0000 48 H19 -3.1661 -16.8366 -9.6461 H 1 0.0000 49 H20 -6.6169 -16.1019 -7.2167 H 1 0.0000 50 H21 -6.0381 -13.7159 -7.0739 H 1 0.0000 51 H22 -6.2190 -18.2356 -7.9389 H 1 0.0000 52 H23 -4.5010 -18.6712 -8.0826 H 1 0.0000 53 H24 -5.4634 -18.3558 -9.5460 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_2_5 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 34.375546 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.8050 -10.8780 -3.6010 C.ar 1 0.0000 5 C4 -0.5390 -11.2290 -3.7690 C.ar 1 0.0000 6 C5 -1.2220 -10.8610 -4.9310 C.ar 1 0.0000 7 C6 -0.5530 -10.1370 -5.9240 C.ar 1 0.0000 8 C7 0.7870 -9.7810 -5.7650 C.ar 1 0.0000 9 C8 -2.6550 -11.2300 -5.1250 C.3 1 0.0000 10 C9 -3.4593 -10.6495 -4.1066 C.2 1 0.0000 11 C10 -4.1247 -11.5764 -3.4084 C.2 1 0.0000 12 C11 -3.7805 -12.8736 -4.0702 C.2 1 0.0000 13 N1 -2.8253 -12.6230 -4.9946 N.am 1 0.0000 14 C12 -2.1059 -13.6513 -5.7179 C.ar 1 0.0000 15 C13 -1.9117 -13.5699 -7.1237 C.ar 1 0.0000 16 C14 -1.2278 -14.5684 -7.8227 C.ar 1 0.0000 17 C15 -0.7125 -15.6771 -7.1445 C.ar 1 0.0000 18 C16 -0.8848 -15.7757 -5.7593 C.ar 1 0.0000 19 C17 -1.5651 -14.7842 -5.0521 C.ar 1 0.0000 20 C18 0.0168 -16.7527 -7.8786 C.3 1 0.0000 21 O2 -4.2587 -13.9719 -3.8376 O.2 1 0.0000 22 N2 -4.9214 -11.6065 -2.3883 N.pl3 1 0.0000 23 C19 -4.4678 -12.1752 -1.1245 C.ar 1 0.0000 24 C20 -3.5366 -11.4913 -0.2974 C.ar 1 0.0000 25 C21 -3.0920 -12.0438 0.9086 C.ar 1 0.0000 26 C22 -3.5660 -13.2896 1.3288 C.ar 1 0.0000 27 C23 -4.4889 -13.9791 0.5362 C.ar 1 0.0000 28 C24 -4.9404 -13.4361 -0.6686 C.ar 1 0.0000 29 C25 -3.0998 -13.8908 2.6121 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3240 -11.1650 -2.6980 H 1 0.0000 34 H5 -1.0530 -11.7860 -3.0000 H 1 0.0000 35 H6 -1.0800 -9.8510 -6.8220 H 1 0.0000 36 H7 1.3080 -9.2170 -6.5250 H 1 0.0000 37 H8 -2.9862 -10.8967 -6.1082 H 1 0.0000 38 H9 -3.5773 -9.6050 -3.8602 H 1 0.0000 39 H10 -2.3036 -12.7159 -7.6564 H 1 0.0000 40 H11 -1.0950 -14.4865 -8.8917 H 1 0.0000 41 H12 -0.4854 -16.6299 -5.2322 H 1 0.0000 42 H13 -1.6797 -14.8821 -3.9823 H 1 0.0000 43 H14 0.3350 -17.5212 -7.1736 H 1 0.0000 44 H15 0.8907 -16.3281 -8.3719 H 1 0.0000 45 H16 -0.6441 -17.1954 -8.6250 H 1 0.0000 46 H17 -5.8673 -11.2315 -2.4682 H 1 0.0000 47 H18 -3.1698 -10.5267 -0.6119 H 1 0.0000 48 H19 -2.3803 -11.5076 1.5197 H 1 0.0000 49 H20 -4.8549 -14.9411 0.8588 H 1 0.0000 50 H21 -5.6566 -13.9852 -1.2608 H 1 0.0000 51 H22 -3.5831 -14.8559 2.7582 H 1 0.0000 52 H23 -3.3567 -13.2282 3.4375 H 1 0.0000 53 H24 -2.0186 -14.0265 2.5777 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_2_6 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 34.431696 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.7895 -9.7796 -5.7676 C.ar 1 0.0000 5 C4 -0.5613 -10.1089 -5.9252 C.ar 1 0.0000 6 C5 -1.2331 -10.8189 -4.9269 C.ar 1 0.0000 7 C6 -0.5448 -11.2003 -3.7699 C.ar 1 0.0000 8 C7 0.8028 -10.8778 -3.6042 C.ar 1 0.0000 9 C8 -2.6742 -11.1755 -5.0801 C.3 1 0.0000 10 C9 -2.8585 -12.0251 -6.2049 C.2 1 0.0000 11 C10 -3.7001 -11.4933 -7.0983 C.2 1 0.0000 12 C11 -4.1619 -10.2141 -6.4741 C.2 1 0.0000 13 N1 -3.4396 -10.0224 -5.3466 N.am 1 0.0000 14 C12 -3.4694 -8.8062 -4.5603 C.ar 1 0.0000 15 C13 -3.7946 -8.8266 -3.1767 C.ar 1 0.0000 16 C14 -3.8349 -7.6513 -2.4214 C.ar 1 0.0000 17 C15 -3.5491 -6.4197 -3.0181 C.ar 1 0.0000 18 C16 -3.2191 -6.3753 -4.3773 C.ar 1 0.0000 19 C17 -3.1753 -7.5426 -5.1398 C.ar 1 0.0000 20 C18 -3.5918 -5.1563 -2.2246 C.3 1 0.0000 21 O2 -5.0297 -9.4616 -6.8860 O.2 1 0.0000 22 N2 -4.1622 -11.8009 -8.2680 N.pl3 1 0.0000 23 C19 -4.1919 -13.1939 -8.6978 C.ar 1 0.0000 24 C20 -4.6680 -14.2226 -7.8410 C.ar 1 0.0000 25 C21 -4.6838 -15.5605 -8.2496 C.ar 1 0.0000 26 C22 -4.2318 -15.9123 -9.5245 C.ar 1 0.0000 27 C23 -3.7654 -14.9173 -10.3892 C.ar 1 0.0000 28 C24 -3.7468 -13.5785 -9.9920 C.ar 1 0.0000 29 C25 -4.2423 -17.3350 -9.9728 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3010 -9.2325 -6.5461 H 1 0.0000 34 H5 -1.0891 -9.8149 -6.8200 H 1 0.0000 35 H6 -1.0626 -11.7500 -2.9981 H 1 0.0000 36 H7 1.3419 -11.1742 -2.7161 H 1 0.0000 37 H8 -3.0261 -11.6642 -4.1720 H 1 0.0000 38 H9 -2.4159 -12.9916 -6.3940 H 1 0.0000 39 H10 -4.0143 -9.7735 -2.7058 H 1 0.0000 40 H11 -4.0876 -7.6910 -1.3718 H 1 0.0000 41 H12 -2.9952 -5.4254 -4.8404 H 1 0.0000 42 H13 -2.9126 -7.4810 -6.1860 H 1 0.0000 43 H14 -3.3399 -4.3142 -2.8699 H 1 0.0000 44 H15 -2.8731 -5.2155 -1.4077 H 1 0.0000 45 H16 -4.5945 -5.0160 -1.8187 H 1 0.0000 46 H17 -4.5068 -11.0683 -8.8894 H 1 0.0000 47 H18 -5.0237 -13.9589 -6.8572 H 1 0.0000 48 H19 -5.0466 -16.3268 -7.5797 H 1 0.0000 49 H20 -3.4155 -15.1873 -11.3732 H 1 0.0000 50 H21 -3.3866 -12.8280 -10.6791 H 1 0.0000 51 H22 -3.8545 -17.3990 -10.9886 H 1 0.0000 52 H23 -5.2628 -17.7151 -9.9499 H 1 0.0000 53 H24 -3.6174 -17.9302 -9.3065 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_2_7 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 34.901983 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.7895 -9.7796 -5.7676 C.ar 1 0.0000 5 C4 -0.5613 -10.1089 -5.9252 C.ar 1 0.0000 6 C5 -1.2331 -10.8189 -4.9269 C.ar 1 0.0000 7 C6 -0.5448 -11.2003 -3.7699 C.ar 1 0.0000 8 C7 0.8028 -10.8778 -3.6042 C.ar 1 0.0000 9 C8 -2.6742 -11.1755 -5.0801 C.3 1 0.0000 10 C9 -2.8411 -12.1327 -6.1179 C.2 1 0.0000 11 C10 -3.6542 -11.6859 -7.0815 C.2 1 0.0000 12 C11 -4.1158 -10.3459 -6.6014 C.2 1 0.0000 13 N1 -3.4190 -10.0481 -5.4809 N.am 1 0.0000 14 C12 -3.4534 -8.7584 -4.8222 C.ar 1 0.0000 15 C13 -3.5631 -8.6512 -3.4091 C.ar 1 0.0000 16 C14 -3.6083 -7.4064 -2.7752 C.ar 1 0.0000 17 C15 -3.5419 -6.2296 -3.5270 C.ar 1 0.0000 18 C16 -3.4262 -6.3098 -4.9193 C.ar 1 0.0000 19 C17 -3.3795 -7.5473 -5.5617 C.ar 1 0.0000 20 C18 -3.5927 -4.8935 -2.8638 C.3 1 0.0000 21 O2 -4.9642 -9.6307 -7.1091 O.2 1 0.0000 22 N2 -4.0913 -12.1058 -8.2256 N.pl3 1 0.0000 23 C19 -3.6261 -11.4814 -9.4585 C.ar 1 0.0000 24 C20 -2.2442 -11.2498 -9.6948 C.ar 1 0.0000 25 C21 -1.7999 -10.6387 -10.8722 C.ar 1 0.0000 26 C22 -2.7175 -10.2462 -11.8508 C.ar 1 0.0000 27 C23 -4.0823 -10.4701 -11.6452 C.ar 1 0.0000 28 C24 -4.5364 -11.0807 -10.4741 C.ar 1 0.0000 29 C25 -2.2576 -9.5929 -13.1106 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3010 -9.2325 -6.5461 H 1 0.0000 34 H5 -1.0891 -9.8149 -6.8200 H 1 0.0000 35 H6 -1.0626 -11.7500 -2.9981 H 1 0.0000 36 H7 1.3419 -11.1742 -2.7161 H 1 0.0000 37 H8 -3.0541 -11.5665 -4.1366 H 1 0.0000 38 H9 -2.4057 -13.1174 -6.1972 H 1 0.0000 39 H10 -3.6123 -9.5546 -2.8191 H 1 0.0000 40 H11 -3.6949 -7.3496 -1.6998 H 1 0.0000 41 H12 -3.3720 -5.4022 -5.5026 H 1 0.0000 42 H13 -3.2847 -7.5812 -6.6374 H 1 0.0000 43 H14 -3.5274 -4.1106 -3.6200 H 1 0.0000 44 H15 -2.7571 -4.7995 -2.1708 H 1 0.0000 45 H16 -4.5319 -4.7943 -2.3181 H 1 0.0000 46 H17 -4.7613 -12.8747 -8.2649 H 1 0.0000 47 H18 -1.5290 -11.5546 -8.9468 H 1 0.0000 48 H19 -0.7444 -10.4689 -11.0289 H 1 0.0000 49 H20 -4.7917 -10.1670 -12.3991 H 1 0.0000 50 H21 -5.5946 -11.2471 -10.3405 H 1 0.0000 51 H22 -3.1187 -9.3665 -13.7379 H 1 0.0000 52 H23 -1.5873 -10.2654 -13.6442 H 1 0.0000 53 H24 -1.7302 -8.6697 -12.8692 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_2_8 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 35.292292 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.7895 -9.7796 -5.7676 C.ar 1 0.0000 5 C4 -0.5613 -10.1089 -5.9252 C.ar 1 0.0000 6 C5 -1.2331 -10.8189 -4.9269 C.ar 1 0.0000 7 C6 -0.5448 -11.2003 -3.7699 C.ar 1 0.0000 8 C7 0.8028 -10.8778 -3.6042 C.ar 1 0.0000 9 C8 -2.6742 -11.1755 -5.0801 C.3 1 0.0000 10 C9 -3.4352 -10.6393 -4.0057 C.2 1 0.0000 11 C10 -4.0763 -11.5949 -3.3237 C.2 1 0.0000 12 C11 -3.7639 -12.8620 -4.0559 C.2 1 0.0000 13 N1 -2.8449 -12.5725 -5.0053 N.am 1 0.0000 14 C12 -2.1590 -13.5691 -5.8019 C.ar 1 0.0000 15 C13 -2.1107 -13.4792 -7.2197 C.ar 1 0.0000 16 C14 -1.4589 -14.4475 -7.9883 C.ar 1 0.0000 17 C15 -0.8315 -15.5334 -7.3703 C.ar 1 0.0000 18 C16 -0.8594 -15.6395 -5.9752 C.ar 1 0.0000 19 C17 -1.5065 -14.6780 -5.1988 C.ar 1 0.0000 20 C18 -0.1348 -16.5768 -8.1788 C.3 1 0.0000 21 O2 -4.2370 -13.9685 -3.8538 O.2 1 0.0000 22 N2 -4.8321 -11.6689 -2.2751 N.pl3 1 0.0000 23 C19 -4.4876 -12.5798 -1.1899 C.ar 1 0.0000 24 C20 -5.2087 -13.7859 -0.9793 C.ar 1 0.0000 25 C21 -4.8858 -14.6528 0.0702 C.ar 1 0.0000 26 C22 -3.8324 -14.3472 0.9365 C.ar 1 0.0000 27 C23 -3.1025 -13.1699 0.7456 C.ar 1 0.0000 28 C24 -3.4155 -12.2983 -0.2998 C.ar 1 0.0000 29 C25 -3.4778 -15.2621 2.0601 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3010 -9.2325 -6.5461 H 1 0.0000 34 H5 -1.0891 -9.8149 -6.8200 H 1 0.0000 35 H6 -1.0626 -11.7500 -2.9981 H 1 0.0000 36 H7 1.3419 -11.1742 -2.7161 H 1 0.0000 37 H8 -3.0426 -10.7977 -6.0335 H 1 0.0000 38 H9 -3.5390 -9.6066 -3.7083 H 1 0.0000 39 H10 -2.5900 -12.6426 -7.7065 H 1 0.0000 40 H11 -1.4378 -14.3598 -9.0649 H 1 0.0000 41 H12 -0.3732 -16.4760 -5.4948 H 1 0.0000 42 H13 -1.5087 -14.7810 -4.1234 H 1 0.0000 43 H14 0.2849 -17.3312 -7.5127 H 1 0.0000 44 H15 0.6663 -16.1153 -8.7554 H 1 0.0000 45 H16 -0.8481 -17.0471 -8.8570 H 1 0.0000 46 H17 -5.6691 -11.0888 -2.2074 H 1 0.0000 47 H18 -6.0199 -14.0319 -1.6467 H 1 0.0000 48 H19 -5.4505 -15.5628 0.2139 H 1 0.0000 49 H20 -2.2898 -12.9323 1.4138 H 1 0.0000 50 H21 -2.8344 -11.3979 -0.4296 H 1 0.0000 51 H22 -2.6356 -14.8489 2.6135 H 1 0.0000 52 H23 -3.2052 -16.2382 1.6609 H 1 0.0000 53 H24 -4.3345 -15.3680 2.7262 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_2_9 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 35.924991 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.8050 -10.8780 -3.6010 C.ar 1 0.0000 5 C4 -0.5390 -11.2290 -3.7690 C.ar 1 0.0000 6 C5 -1.2220 -10.8610 -4.9310 C.ar 1 0.0000 7 C6 -0.5530 -10.1370 -5.9240 C.ar 1 0.0000 8 C7 0.7870 -9.7810 -5.7650 C.ar 1 0.0000 9 C8 -2.6550 -11.2300 -5.1250 C.3 1 0.0000 10 C9 -2.7783 -12.2333 -6.1247 C.2 1 0.0000 11 C10 -3.5535 -11.8334 -7.1388 C.2 1 0.0000 12 C11 -4.0370 -10.4751 -6.7378 C.2 1 0.0000 13 N1 -3.3859 -10.1247 -5.6051 N.am 1 0.0000 14 C12 -3.4496 -8.8071 -5.0067 C.ar 1 0.0000 15 C13 -3.4466 -8.6334 -3.5959 C.ar 1 0.0000 16 C14 -3.5200 -7.3624 -3.0192 C.ar 1 0.0000 17 C15 -3.5949 -6.2245 -3.8279 C.ar 1 0.0000 18 C16 -3.5919 -6.3699 -5.2197 C.ar 1 0.0000 19 C17 -3.5181 -7.6338 -5.8054 C.ar 1 0.0000 20 C18 -3.6774 -4.8613 -3.2258 C.3 1 0.0000 21 O2 -4.8663 -9.7868 -7.3102 O.2 1 0.0000 22 N2 -3.9439 -12.3057 -8.2793 N.pl3 1 0.0000 23 C19 -4.1320 -13.7417 -8.4487 C.ar 1 0.0000 24 C20 -5.0773 -14.4611 -7.6691 C.ar 1 0.0000 25 C21 -5.2477 -15.8411 -7.8232 C.ar 1 0.0000 26 C22 -4.4867 -16.5436 -8.7617 C.ar 1 0.0000 27 C23 -3.5551 -15.8570 -9.5466 C.ar 1 0.0000 28 C24 -3.3781 -14.4793 -9.4019 C.ar 1 0.0000 29 C25 -4.6575 -18.0153 -8.9359 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3240 -11.1650 -2.6980 H 1 0.0000 34 H5 -1.0530 -11.7860 -3.0000 H 1 0.0000 35 H6 -1.0800 -9.8510 -6.8220 H 1 0.0000 36 H7 1.3080 -9.2170 -6.5250 H 1 0.0000 37 H8 -3.0711 -11.5801 -4.1807 H 1 0.0000 38 H9 -2.3378 -13.2188 -6.1425 H 1 0.0000 39 H10 -3.3863 -9.5061 -2.9624 H 1 0.0000 40 H11 -3.5193 -7.2551 -1.9442 H 1 0.0000 41 H12 -3.6469 -5.4922 -5.8472 H 1 0.0000 42 H13 -3.5123 -7.7178 -6.8825 H 1 0.0000 43 H14 -3.7278 -4.1164 -4.0205 H 1 0.0000 44 H15 -2.7944 -4.6801 -2.6136 H 1 0.0000 45 H16 -4.5718 -4.7919 -2.6052 H 1 0.0000 46 H17 -4.1208 -11.6728 -9.0602 H 1 0.0000 47 H18 -5.6726 -13.9255 -6.9461 H 1 0.0000 48 H19 -5.9699 -16.3684 -7.2165 H 1 0.0000 49 H20 -2.9664 -16.3979 -10.2707 H 1 0.0000 50 H21 -2.6561 -13.9708 -10.0226 H 1 0.0000 51 H22 -3.9787 -18.3710 -9.7099 H 1 0.0000 52 H23 -5.6847 -18.2291 -9.2287 H 1 0.0000 53 H24 -4.4346 -18.5204 -7.9958 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Ambinter-A2270/0095660_2_10 53 56 0 0 0 SMALL NO_CHARGES VDW energy = 36.090106 @ATOM 1 C1 2.9812 -9.1545 -5.6426 C.3 1 0.0000 2 O1 2.6366 -9.8645 -4.4621 0.3 1 0.0000 3 C2 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C3 0.7895 -9.7796 -5.7676 C.ar 1 0.0000 5 C4 -0.5613 -10.1089 -5.9252 C.ar 1 0.0000 6 C5 -1.2331 -10.8189 -4.9269 C.ar 1 0.0000 7 C6 -0.5448 -11.2003 -3.7699 C.ar 1 0.0000 8 C7 0.8028 -10.8778 -3.6042 C.ar 1 0.0000 9 C8 -2.6742 -11.1755 -5.0801 C.3 1 0.0000 10 C9 -3.4454 -10.5818 -4.0438 C.2 1 0.0000 11 C10 -4.1002 -11.4985 -3.3226 C.2 1 0.0000 12 C11 -3.7861 -12.8026 -3.9859 C.2 1 0.0000 13 N1 -2.8538 -12.5661 -4.9370 N.am 1 0.0000 14 C12 -2.1637 -13.6052 -5.6735 C.ar 1 0.0000 15 C13 -1.9855 -14.9057 -5.1284 C.ar 1 0.0000 16 C14 -1.3092 -15.9043 -5.8347 C.ar 1 0.0000 17 C15 -0.7924 -15.6413 -7.1068 C.ar 1 0.0000 18 C16 -0.9619 -14.3703 -7.6675 C.ar 1 0.0000 19 C17 -1.6361 -13.3669 -6.9712 C.ar 1 0.0000 20 C18 -0.0649 -16.6969 -7.8709 C.3 1 0.0000 21 O2 -4.2680 -13.8950 -3.7342 O.2 1 0.0000 22 N2 -4.8694 -11.5155 -2.2813 N.pl3 1 0.0000 23 C19 -5.7064 -10.3619 -1.9732 C.ar 1 0.0000 24 C20 -5.3044 -9.3903 -1.0175 C.ar 1 0.0000 25 C21 -6.1141 -8.2908 -0.7130 C.ar 1 0.0000 26 C22 -7.3442 -8.1236 -1.3552 C.ar 1 0.0000 27 C23 -7.7589 -9.0621 -2.3053 C.ar 1 0.0000 28 C24 -6.9576 -10.1624 -2.6178 C.ar 1 0.0000 29 C25 -8.2180 -6.9564 -1.0397 C.3 1 0.0000 30 H1 4.0271 -8.8518 -5.5923 H 1 0.0000 31 H2 2.3507 -8.2697 -5.7315 H 1 0.0000 32 H3 2.8301 -9.7969 -6.5101 H 1 0.0000 33 H4 1.3010 -9.2325 -6.5461 H 1 0.0000 34 H5 -1.0891 -9.8149 -6.8200 H 1 0.0000 35 H6 -1.0626 -11.7500 -2.9981 H 1 0.0000 36 H7 1.3419 -11.1742 -2.7161 H 1 0.0000 37 H8 -3.0286 -10.8445 -6.0559 H 1 0.0000 38 H9 -3.5470 -9.5349 -3.8003 H 1 0.0000 39 H10 -2.3835 -15.1198 -4.1473 H 1 0.0000 40 H11 -1.1833 -16.8847 -5.3987 H 1 0.0000 41 H12 -0.5661 -14.1650 -8.6514 H 1 0.0000 42 H13 -1.7576 -12.3960 -7.4291 H 1 0.0000 43 H14 0.2552 -16.2932 -8.8320 H 1 0.0000 44 H15 -0.7261 -17.5471 -8.0363 H 1 0.0000 45 H16 0.8087 -17.0194 -7.3030 H 1 0.0000 46 H17 -4.8907 -12.3369 -1.6759 H 1 0.0000 47 H18 -4.3539 -9.5090 -0.5211 H 1 0.0000 48 H19 -5.7899 -7.5663 0.0202 H 1 0.0000 49 H20 -8.7083 -8.9348 -2.8012 H 1 0.0000 50 H21 -7.2972 -10.8707 -3.3582 H 1 0.0000 51 H22 -9.1242 -7.0073 -1.6417 H 1 0.0000 52 H23 -7.6852 -6.0333 -1.2642 H 1 0.0000 53 H24 -8.4819 -6.9760 0.0180 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 6 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 14 19 ar 22 17 20 1 23 12 21 2 24 11 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 23 28 ar 32 26 29 1 33 1 30 1 34 1 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @MOLECULE Chembridge-5259331_1_1 43 46 0 0 0 SMALL NO_CHARGES VDW energy = 62.801051 @ATOM 1 C1 6.9424 -3.2230 -3.8352 C.ar 1 0.0000 2 N1 6.0474 -2.2016 -3.6562 N.ar 1 0.0000 3 C2 6.2655 -1.2142 -4.5933 C.ar 1 0.0000 4 C3 5.6084 0.0073 -4.7838 C.ar 1 0.0000 5 C4 6.0409 0.8184 -5.8374 C.ar 1 0.0000 6 C5 7.0865 0.4209 -6.6676 C.ar 1 0.0000 7 C6 7.7329 -0.8041 -6.4652 C.ar 1 0.0000 8 C7 7.3188 -1.6371 -5.4077 C.ar 1 0.0000 9 C8 7.7290 -2.9065 -4.9218 C.ar 1 0.0000 10 C9 8.7732 -3.8401 -5.4054 C.3 1 0.0000 11 C10 9.1623 -4.8177 -4.2808 C.3 1 0.0000 12 N2 7.9856 -5.4219 -3.5909 N.4 1 0.0000 13 C11 7.0064 -4.4601 -2.9920 C.3 1 0.0000 14 C12 8.4870 -6.2720 -2.5180 C.3 1 0.0000 15 C13 7.3888 -7.2432 -2.0811 C.ar 1 0.0000 16 C14 7.0640 -8.3910 -2.8537 C.ar 1 0.0000 17 C15 6.0503 -9.2714 -2.4584 C.ar 1 0.0000 18 C16 5.3329 -9.0371 -1.2828 C.ar 1 0.0000 19 C17 5.6389 -7.9166 -0.5023 C.ar 1 0.0000 20 C18 6.6492 -7.0332 -0.8853 C.ar 1 0.0000 21 O1 5.0137 -7.7123 0.5254 0.3 1 0.0000 22 C19 4.0849 -8.7826 0.6075 C.3 1 0.0000 23 H1 5.3346 -2.1805 -2.9410 H 1 0.0000 24 H2 4.7942 0.3359 -4.1549 H 1 0.0000 25 H3 5.5541 1.7674 -6.0070 H 1 0.0000 26 H4 7.4234 1.0432 -7.4835 H 1 0.0000 27 H5 8.5294 -1.0276 -7.1595 H 1 0.0000 28 H6 9.6521 -3.2725 -5.7111 H 1 0.0000 29 H7 8.3892 -4.4025 -6.2565 H 1 0.0000 30 H8 9.7560 -4.2777 -3.5432 H 1 0.0000 31 H9 9.7602 -5.6206 -4.7120 H 1 0.0000 32 H10 7.4847 -5.9926 -4.2719 H 1 0.0000 33 H11 7.3264 -4.1965 -1.9839 H 1 0.0000 34 H12 6.0206 -4.9234 -2.9514 H 1 0.0000 35 H13 8.7830 -5.6530 -1.6715 H 1 0.0000 36 H14 9.3496 -6.8362 -2.8741 H 1 0.0000 37 H15 7.6143 -8.5801 -3.7629 H 1 0.0000 38 H16 5.8203 -10.1369 -3.0624 H 1 0.0000 39 H17 4.5471 -9.7087 -0.9707 H 1 0.0000 40 H18 6.8693 -6.1804 -0.2617 H 1 0.0000 41 H19 3.4807 -8.6722 1.5097 H 1 0.0000 42 H20 4.6222 -9.7302 0.6450 H 1 0.0000 43 H21 3.4355 -8.7689 -0.2673 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 1 13 1 16 12 14 1 17 14 15 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 15 20 ar 24 19 21 1 25 21 22 1 26 2 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 7 27 1 31 10 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 22 41 1 45 22 42 1 46 22 43 1 @MOLECULE Chembridge-5259331_1_2 43 46 0 0 0 SMALL NO_CHARGES VDW energy = 62.803063 @ATOM 1 C1 6.9424 -3.2230 -3.8352 C.ar 1 0.0000 2 N1 6.0474 -2.2016 -3.6562 N.ar 1 0.0000 3 C2 6.2655 -1.2142 -4.5933 C.ar 1 0.0000 4 C3 5.6084 0.0073 -4.7838 C.ar 1 0.0000 5 C4 6.0409 0.8184 -5.8374 C.ar 1 0.0000 6 C5 7.0865 0.4209 -6.6676 C.ar 1 0.0000 7 C6 7.7329 -0.8041 -6.4652 C.ar 1 0.0000 8 C7 7.3188 -1.6371 -5.4077 C.ar 1 0.0000 9 C8 7.7290 -2.9065 -4.9218 C.ar 1 0.0000 10 C9 8.7732 -3.8401 -5.4054 C.3 1 0.0000 11 C10 9.1623 -4.8177 -4.2808 C.3 1 0.0000 12 N2 7.9856 -5.4219 -3.5909 N.4 1 0.0000 13 C11 7.0064 -4.4601 -2.9920 C.3 1 0.0000 14 C12 8.4870 -6.2720 -2.5180 C.3 1 0.0000 15 C13 7.3735 -7.2093 -2.0471 C.ar 1 0.0000 16 C14 6.7503 -7.0425 -0.7808 C.ar 1 0.0000 17 C15 5.7404 -7.9089 -0.3469 C.ar 1 0.0000 18 C16 5.3197 -8.9637 -1.1605 C.ar 1 0.0000 19 C17 5.9145 -9.1444 -2.4143 C.ar 1 0.0000 20 C18 6.9207 -8.2852 -2.8585 C.ar 1 0.0000 21 O1 5.5463 -10.0645 -3.1261 0.3 1 0.0000 22 C19 4.5329 -10.7213 -2.3801 C.3 1 0.0000 23 H1 5.3346 -2.1805 -2.9410 H 1 0.0000 24 H2 4.7942 0.3359 -4.1549 H 1 0.0000 25 H3 5.5541 1.7674 -6.0070 H 1 0.0000 26 H4 7.4234 1.0432 -7.4835 H 1 0.0000 27 H5 8.5294 -1.0276 -7.1595 H 1 0.0000 28 H6 9.6521 -3.2725 -5.7111 H 1 0.0000 29 H7 8.3892 -4.4025 -6.2565 H 1 0.0000 30 H8 9.7560 -4.2777 -3.5432 H 1 0.0000 31 H9 9.7602 -5.6206 -4.7120 H 1 0.0000 32 H10 7.4847 -5.9926 -4.2719 H 1 0.0000 33 H11 7.3264 -4.1965 -1.9839 H 1 0.0000 34 H12 6.0206 -4.9234 -2.9514 H 1 0.0000 35 H13 8.8161 -5.6509 -1.6853 H 1 0.0000 36 H14 9.3274 -6.8624 -2.8845 H 1 0.0000 37 H15 7.0685 -6.2292 -0.1463 H 1 0.0000 38 H16 5.2818 -7.7631 0.6203 H 1 0.0000 39 H17 4.5434 -9.6393 -0.8337 H 1 0.0000 40 H18 7.3578 -8.4431 -3.8323 H 1 0.0000 41 H19 4.1473 -11.5657 -2.9542 H 1 0.0000 42 H20 3.7216 -10.0234 -2.1731 H 1 0.0000 43 H21 4.9489 -11.0821 -1.4400 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 1 13 1 16 12 14 1 17 14 15 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 15 20 ar 24 19 21 1 25 21 22 1 26 2 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 7 27 1 31 10 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 22 41 1 45 22 42 1 46 22 43 1 @MOLECULE Chembridge-5259331_1_3 43 46 0 0 0 SMALL NO_CHARGES VDW energy = 63.003700 @ATOM 1 C1 6.9424 -3.2230 -3.8352 C.ar 1 0.0000 2 N1 6.0474 -2.2016 -3.6562 N.ar 1 0.0000 3 C2 6.2655 -1.2142 -4.5933 C.ar 1 0.0000 4 C3 5.6084 0.0073 -4.7838 C.ar 1 0.0000 5 C4 6.0409 0.8184 -5.8374 C.ar 1 0.0000 6 C5 7.0865 0.4209 -6.6676 C.ar 1 0.0000 7 C6 7.7329 -0.8041 -6.4652 C.ar 1 0.0000 8 C7 7.3188 -1.6371 -5.4077 C.ar 1 0.0000 9 C8 7.7290 -2.9065 -4.9218 C.ar 1 0.0000 10 C9 8.7732 -3.8401 -5.4054 C.3 1 0.0000 11 C10 9.1623 -4.8177 -4.2808 C.3 1 0.0000 12 N2 7.9856 -5.4219 -3.5909 N.4 1 0.0000 13 C11 7.0064 -4.4601 -2.9920 C.3 1 0.0000 14 C12 8.4870 -6.2720 -2.5180 C.3 1 0.0000 15 C13 7.3477 -7.1393 -1.9796 C.ar 1 0.0000 16 C14 6.8712 -6.9944 -0.6485 C.ar 1 0.0000 17 C15 5.8371 -7.7976 -0.1541 C.ar 1 0.0000 18 C16 5.2458 -8.7655 -0.9697 C.ar 1 0.0000 19 C17 5.6941 -8.9225 -2.2861 C.ar 1 0.0000 20 C18 6.7228 -8.1256 -2.7906 C.ar 1 0.0000 21 O1 5.1769 -9.7666 -2.9994 0.3 1 0.0000 22 C19 4.1890 -10.3789 -2.1845 C.3 1 0.0000 23 H1 5.3346 -2.1805 -2.9410 H 1 0.0000 24 H2 4.7942 0.3359 -4.1549 H 1 0.0000 25 H3 5.5541 1.7674 -6.0070 H 1 0.0000 26 H4 7.4234 1.0432 -7.4835 H 1 0.0000 27 H5 8.5294 -1.0276 -7.1595 H 1 0.0000 28 H6 9.6521 -3.2725 -5.7111 H 1 0.0000 29 H7 8.3892 -4.4025 -6.2565 H 1 0.0000 30 H8 9.7560 -4.2777 -3.5432 H 1 0.0000 31 H9 9.7602 -5.6206 -4.7120 H 1 0.0000 32 H10 7.4847 -5.9926 -4.2719 H 1 0.0000 33 H11 7.3264 -4.1965 -1.9839 H 1 0.0000 34 H12 6.0206 -4.9234 -2.9514 H 1 0.0000 35 H13 8.8813 -5.6499 -1.7150 H 1 0.0000 36 H14 9.2804 -6.9134 -2.9029 H 1 0.0000 37 H15 7.3218 -6.2480 -0.0119 H 1 0.0000 38 H16 5.4921 -7.6700 0.8615 H 1 0.0000 39 H17 4.4494 -9.3921 -0.5969 H 1 0.0000 40 H18 7.0449 -8.2630 -3.8113 H 1 0.0000 41 H19 3.6750 -11.1540 -2.7556 H 1 0.0000 42 H20 3.4673 -9.6291 -1.8602 H 1 0.0000 43 H21 4.6633 -10.8263 -1.3116 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 1 13 1 16 12 14 1 17 14 15 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 15 20 ar 24 19 21 1 25 21 22 1 26 2 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 7 27 1 31 10 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 22 41 1 45 22 42 1 46 22 43 1 @MOLECULE Chembridge-5259331_1_4 43 46 0 0 0 SMALL NO_CHARGES VDW energy = 63.258275 @ATOM 1 C1 6.9424 -3.2230 -3.8352 C.ar 1 0.0000 2 N1 6.0474 -2.2016 -3.6562 N.ar 1 0.0000 3 C2 6.2655 -1.2142 -4.5933 C.ar 1 0.0000 4 C3 5.6084 0.0073 -4.7838 C.ar 1 0.0000 5 C4 6.0409 0.8184 -5.8374 C.ar 1 0.0000 6 C5 7.0865 0.4209 -6.6676 C.ar 1 0.0000 7 C6 7.7329 -0.8041 -6.4652 C.ar 1 0.0000 8 C7 7.3188 -1.6371 -5.4077 C.ar 1 0.0000 9 C8 7.7290 -2.9065 -4.9218 C.ar 1 0.0000 10 C9 8.7732 -3.8401 -5.4054 C.3 1 0.0000 11 C10 9.1623 -4.8177 -4.2808 C.3 1 0.0000 12 N2 7.9856 -5.4219 -3.5909 N.4 1 0.0000 13 C11 7.0064 -4.4601 -2.9920 C.3 1 0.0000 14 C12 8.4870 -6.2720 -2.5180 C.3 1 0.0000 15 C13 8.8710 -7.6389 -3.0873 C.ar 1 0.0000 16 C14 10.2305 -8.0316 -3.2193 C.ar 1 0.0000 17 C15 10.5797 -9.2778 -3.7521 C.ar 1 0.0000 18 C16 9.5874 -10.1698 -4.1662 C.ar 1 0.0000 19 C17 8.2415 -9.8077 -4.0405 C.ar 1 0.0000 20 C18 7.8814 -8.5687 -3.5084 C.ar 1 0.0000 21 O1 7.3743 -10.5870 -4.4005 0.3 1 0.0000 22 C19 8.0787 -11.7228 -4.8786 C.3 1 0.0000 23 H1 5.3346 -2.1805 -2.9410 H 1 0.0000 24 H2 4.7942 0.3359 -4.1549 H 1 0.0000 25 H3 5.5541 1.7674 -6.0070 H 1 0.0000 26 H4 7.4234 1.0432 -7.4835 H 1 0.0000 27 H5 8.5294 -1.0276 -7.1595 H 1 0.0000 28 H6 9.6521 -3.2725 -5.7111 H 1 0.0000 29 H7 8.3892 -4.4025 -6.2565 H 1 0.0000 30 H8 9.7560 -4.2777 -3.5432 H 1 0.0000 31 H9 9.7602 -5.6206 -4.7120 H 1 0.0000 32 H10 7.4847 -5.9926 -4.2719 H 1 0.0000 33 H11 7.3264 -4.1965 -1.9839 H 1 0.0000 34 H12 6.0206 -4.9234 -2.9514 H 1 0.0000 35 H13 7.7130 -6.3975 -1.7614 H 1 0.0000 36 H14 9.3642 -5.8079 -2.0661 H 1 0.0000 37 H15 11.0035 -7.3489 -2.9006 H 1 0.0000 38 H16 11.6199 -9.5541 -3.8437 H 1 0.0000 39 H17 9.8465 -11.1323 -4.5812 H 1 0.0000 40 H18 6.8361 -8.3173 -3.4165 H 1 0.0000 41 H19 7.3666 -12.4748 -5.2227 H 1 0.0000 42 H20 8.6865 -12.1401 -4.0757 H 1 0.0000 43 H21 8.7239 -11.4293 -5.7060 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 1 13 1 16 12 14 1 17 14 15 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 15 20 ar 24 19 21 1 25 21 22 1 26 2 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 7 27 1 31 10 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 22 41 1 45 22 42 1 46 22 43 1 @MOLECULE Chembridge-5259331_1_5 43 46 0 0 0 SMALL NO_CHARGES VDW energy = 63.258306 @ATOM 1 C1 6.9424 -3.2230 -3.8352 C.ar 1 0.0000 2 N1 6.0474 -2.2016 -3.6562 N.ar 1 0.0000 3 C2 6.2655 -1.2142 -4.5933 C.ar 1 0.0000 4 C3 5.6084 0.0073 -4.7838 C.ar 1 0.0000 5 C4 6.0409 0.8184 -5.8374 C.ar 1 0.0000 6 C5 7.0865 0.4209 -6.6676 C.ar 1 0.0000 7 C6 7.7329 -0.8041 -6.4652 C.ar 1 0.0000 8 C7 7.3188 -1.6371 -5.4077 C.ar 1 0.0000 9 C8 7.7290 -2.9065 -4.9218 C.ar 1 0.0000 10 C9 8.7732 -3.8401 -5.4054 C.3 1 0.0000 11 C10 9.1623 -4.8177 -4.2808 C.3 1 0.0000 12 N2 7.9856 -5.4219 -3.5909 N.4 1 0.0000 13 C11 7.0064 -4.4601 -2.9920 C.3 1 0.0000 14 C12 8.4870 -6.2720 -2.5180 C.3 1 0.0000 15 C13 8.8943 -7.6304 -3.0915 C.ar 1 0.0000 16 C14 10.2605 -7.9965 -3.2313 C.ar 1 0.0000 17 C15 10.6308 -9.2350 -3.7679 C.ar 1 0.0000 18 C16 9.6538 -10.1454 -4.1781 C.ar 1 0.0000 19 C17 8.3018 -9.8096 -4.0446 C.ar 1 0.0000 20 C18 7.9206 -8.5786 -3.5087 C.ar 1 0.0000 21 O1 7.4480 -10.6050 -4.4011 0.3 1 0.0000 22 C19 8.1716 -11.7263 -4.8848 C.3 1 0.0000 23 H1 5.3346 -2.1805 -2.9410 H 1 0.0000 24 H2 4.7942 0.3359 -4.1549 H 1 0.0000 25 H3 5.5541 1.7674 -6.0070 H 1 0.0000 26 H4 7.4234 1.0432 -7.4835 H 1 0.0000 27 H5 8.5294 -1.0276 -7.1595 H 1 0.0000 28 H6 9.6521 -3.2725 -5.7111 H 1 0.0000 29 H7 8.3892 -4.4025 -6.2565 H 1 0.0000 30 H8 9.7560 -4.2777 -3.5432 H 1 0.0000 31 H9 9.7602 -5.6206 -4.7120 H 1 0.0000 32 H10 7.4847 -5.9926 -4.2719 H 1 0.0000 33 H11 7.3264 -4.1965 -1.9839 H 1 0.0000 34 H12 6.0206 -4.9234 -2.9514 H 1 0.0000 35 H13 7.7070 -6.4120 -1.7701 H 1 0.0000 36 H14 9.3536 -5.7994 -2.0544 H 1 0.0000 37 H15 11.0218 -7.2994 -2.9157 H 1 0.0000 38 H16 11.6757 -9.4909 -3.8655 H 1 0.0000 39 H17 9.9292 -11.1021 -4.5959 H 1 0.0000 40 H18 6.8711 -8.3476 -3.4108 H 1 0.0000 41 H19 7.4723 -12.4915 -5.2262 H 1 0.0000 42 H20 8.7917 -12.1329 -4.0858 H 1 0.0000 43 H21 8.8066 -11.4192 -5.7152 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 1 13 1 16 12 14 1 17 14 15 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 15 20 ar 24 19 21 1 25 21 22 1 26 2 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 7 27 1 31 10 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 22 41 1 45 22 42 1 46 22 43 1 @MOLECULE Chembridge-5259331_1_6 43 46 0 0 0 SMALL NO_CHARGES VDW energy = 63.479811 @ATOM 1 C1 6.9424 -3.2230 -3.8352 C.ar 1 0.0000 2 N1 6.0474 -2.2016 -3.6562 N.ar 1 0.0000 3 C2 6.2655 -1.2142 -4.5933 C.ar 1 0.0000 4 C3 5.6084 0.0073 -4.7838 C.ar 1 0.0000 5 C4 6.0409 0.8184 -5.8374 C.ar 1 0.0000 6 C5 7.0865 0.4209 -6.6676 C.ar 1 0.0000 7 C6 7.7329 -0.8041 -6.4652 C.ar 1 0.0000 8 C7 7.3188 -1.6371 -5.4077 C.ar 1 0.0000 9 C8 7.7290 -2.9065 -4.9218 C.ar 1 0.0000 10 C9 8.7732 -3.8401 -5.4054 C.3 1 0.0000 11 C10 9.1623 -4.8177 -4.2808 C.3 1 0.0000 12 N2 7.9856 -5.4219 -3.5909 N.4 1 0.0000 13 C11 7.0064 -4.4601 -2.9920 C.3 1 0.0000 14 C12 8.4870 -6.2720 -2.5180 C.3 1 0.0000 15 C13 8.8710 -7.6389 -3.0873 C.ar 1 0.0000 16 C14 7.8844 -8.6033 -3.4289 C.ar 1 0.0000 17 C15 8.2387 -9.8580 -3.9380 C.ar 1 0.0000 18 C16 9.5832 -10.1884 -4.1244 C.ar 1 0.0000 19 C17 10.5723 -9.2528 -3.8008 C.ar 1 0.0000 20 C18 10.2308 -7.9977 -3.2948 C.ar 1 0.0000 21 O1 11.7468 -9.5402 -3.9649 0.3 1 0.0000 22 C19 11.7312 -10.8619 -4.4823 C.3 1 0.0000 23 H1 5.3346 -2.1805 -2.9410 H 1 0.0000 24 H2 4.7942 0.3359 -4.1549 H 1 0.0000 25 H3 5.5541 1.7674 -6.0070 H 1 0.0000 26 H4 7.4234 1.0432 -7.4835 H 1 0.0000 27 H5 8.5294 -1.0276 -7.1595 H 1 0.0000 28 H6 9.6521 -3.2725 -5.7111 H 1 0.0000 29 H7 8.3892 -4.4025 -6.2565 H 1 0.0000 30 H8 9.7560 -4.2777 -3.5432 H 1 0.0000 31 H9 9.7602 -5.6206 -4.7120 H 1 0.0000 32 H10 7.4847 -5.9926 -4.2719 H 1 0.0000 33 H11 7.3264 -4.1965 -1.9839 H 1 0.0000 34 H12 6.0206 -4.9234 -2.9514 H 1 0.0000 35 H13 7.7130 -6.3975 -1.7614 H 1 0.0000 36 H14 9.3642 -5.8079 -2.0661 H 1 0.0000 37 H15 6.8431 -8.3557 -3.2892 H 1 0.0000 38 H16 7.4713 -10.5754 -4.1896 H 1 0.0000 39 H17 9.8670 -11.1547 -4.5137 H 1 0.0000 40 H18 11.0131 -7.2926 -3.0597 H 1 0.0000 41 H19 12.7551 -11.1963 -4.6584 H 1 0.0000 42 H20 11.1776 -10.8799 -5.4211 H 1 0.0000 43 H21 11.2509 -11.5276 -3.7659 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 1 13 1 16 12 14 1 17 14 15 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 15 20 ar 24 19 21 1 25 21 22 1 26 2 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 7 27 1 31 10 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 22 41 1 45 22 42 1 46 22 43 1 @MOLECULE Chembridge-5259331_1_7 43 46 0 0 0 SMALL NO_CHARGES VDW energy = 65.917189 @ATOM 1 C1 6.9424 -3.2230 -3.8352 C.ar 1 0.0000 2 N1 6.0474 -2.2016 -3.6562 N.ar 1 0.0000 3 C2 6.2655 -1.2142 -4.5933 C.ar 1 0.0000 4 C3 5.6084 0.0073 -4.7838 C.ar 1 0.0000 5 C4 6.0409 0.8184 -5.8374 C.ar 1 0.0000 6 C5 7.0865 0.4209 -6.6676 C.ar 1 0.0000 7 C6 7.7329 -0.8041 -6.4652 C.ar 1 0.0000 8 C7 7.3188 -1.6371 -5.4077 C.ar 1 0.0000 9 C8 7.7290 -2.9065 -4.9218 C.ar 1 0.0000 10 C9 8.7732 -3.8401 -5.4054 C.3 1 0.0000 11 C10 9.1623 -4.8177 -4.2808 C.3 1 0.0000 12 N2 7.9856 -5.4219 -3.5909 N.4 1 0.0000 13 C11 7.0064 -4.4601 -2.9920 C.3 1 0.0000 14 C12 8.4870 -6.2720 -2.5180 C.3 1 0.0000 15 C13 7.3810 -7.2263 -2.0641 C.ar 1 0.0000 16 C14 6.9762 -8.3271 -2.8668 C.ar 1 0.0000 17 C15 5.9554 -9.1917 -2.4551 C.ar 1 0.0000 18 C16 5.3102 -8.9880 -1.2329 C.ar 1 0.0000 19 C17 5.6956 -7.9141 -0.4225 C.ar 1 0.0000 20 C18 6.7139 -7.0470 -0.8216 C.ar 1 0.0000 21 O1 5.1335 -7.7366 0.6458 0.3 1 0.0000 22 C19 5.7718 -6.6017 1.2110 C.3 1 0.0000 23 H1 5.3346 -2.1805 -2.9410 H 1 0.0000 24 H2 4.7942 0.3359 -4.1549 H 1 0.0000 25 H3 5.5541 1.7674 -6.0070 H 1 0.0000 26 H4 7.4234 1.0432 -7.4835 H 1 0.0000 27 H5 8.5294 -1.0276 -7.1595 H 1 0.0000 28 H6 9.6521 -3.2725 -5.7111 H 1 0.0000 29 H7 8.3892 -4.4025 -6.2565 H 1 0.0000 30 H8 9.7560 -4.2777 -3.5432 H 1 0.0000 31 H9 9.7602 -5.6206 -4.7120 H 1 0.0000 32 H10 7.4847 -5.9926 -4.2719 H 1 0.0000 33 H11 7.3264 -4.1965 -1.9839 H 1 0.0000 34 H12 6.0206 -4.9234 -2.9514 H 1 0.0000 35 H13 8.7996 -5.6518 -1.6784 H 1 0.0000 36 H14 9.3386 -6.8494 -2.8794 H 1 0.0000 37 H15 7.4704 -8.4925 -3.8121 H 1 0.0000 38 H16 5.6640 -10.0213 -3.0825 H 1 0.0000 39 H17 4.5196 -9.6475 -0.9076 H 1 0.0000 40 H18 6.9960 -6.2308 -0.1746 H 1 0.0000 41 H19 5.3215 -6.3748 2.1789 H 1 0.0000 42 H20 5.6514 -5.7464 0.5461 H 1 0.0000 43 H21 6.8329 -6.8098 1.3448 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 1 13 1 16 12 14 1 17 14 15 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 15 20 ar 24 19 21 1 25 21 22 1 26 2 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 7 27 1 31 10 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 22 41 1 45 22 42 1 46 22 43 1 @MOLECULE Chembridge-5259331_1_8 43 46 0 0 0 SMALL NO_CHARGES VDW energy = 66.220564 @ATOM 1 C1 6.9424 -3.2230 -3.8352 C.ar 1 0.0000 2 N1 6.0474 -2.2016 -3.6562 N.ar 1 0.0000 3 C2 6.2655 -1.2142 -4.5933 C.ar 1 0.0000 4 C3 5.6084 0.0073 -4.7838 C.ar 1 0.0000 5 C4 6.0409 0.8184 -5.8374 C.ar 1 0.0000 6 C5 7.0865 0.4209 -6.6676 C.ar 1 0.0000 7 C6 7.7329 -0.8041 -6.4652 C.ar 1 0.0000 8 C7 7.3188 -1.6371 -5.4077 C.ar 1 0.0000 9 C8 7.7290 -2.9065 -4.9218 C.ar 1 0.0000 10 C9 8.7732 -3.8401 -5.4054 C.3 1 0.0000 11 C10 9.1623 -4.8177 -4.2808 C.3 1 0.0000 12 N2 7.9856 -5.4219 -3.5909 N.4 1 0.0000 13 C11 7.0064 -4.4601 -2.9920 C.3 1 0.0000 14 C12 8.4870 -6.2720 -2.5180 C.3 1 0.0000 15 C13 7.3888 -7.2432 -2.0811 C.ar 1 0.0000 16 C14 6.6637 -7.0479 -0.8745 C.ar 1 0.0000 17 C15 5.6679 -7.9447 -0.4705 C.ar 1 0.0000 18 C16 5.3630 -9.0591 -1.2559 C.ar 1 0.0000 19 C17 6.0596 -9.2691 -2.4513 C.ar 1 0.0000 20 C18 7.0528 -8.3803 -2.8654 C.ar 1 0.0000 21 O1 5.7926 -10.2414 -3.1385 0.3 1 0.0000 22 C19 6.6659 -10.1520 -4.2540 C.3 1 0.0000 23 H1 5.3346 -2.1805 -2.9410 H 1 0.0000 24 H2 4.7942 0.3359 -4.1549 H 1 0.0000 25 H3 5.5541 1.7674 -6.0070 H 1 0.0000 26 H4 7.4234 1.0432 -7.4835 H 1 0.0000 27 H5 8.5294 -1.0276 -7.1595 H 1 0.0000 28 H6 9.6521 -3.2725 -5.7111 H 1 0.0000 29 H7 8.3892 -4.4025 -6.2565 H 1 0.0000 30 H8 9.7560 -4.2777 -3.5432 H 1 0.0000 31 H9 9.7602 -5.6206 -4.7120 H 1 0.0000 32 H10 7.4847 -5.9926 -4.2719 H 1 0.0000 33 H11 7.3264 -4.1965 -1.9839 H 1 0.0000 34 H12 6.0206 -4.9234 -2.9514 H 1 0.0000 35 H13 8.7830 -5.6530 -1.6715 H 1 0.0000 36 H14 9.3496 -6.8362 -2.8741 H 1 0.0000 37 H15 6.8921 -6.1886 -0.2623 H 1 0.0000 38 H16 5.1305 -7.7762 0.4513 H 1 0.0000 39 H17 4.5986 -9.7583 -0.9516 H 1 0.0000 40 H18 7.5700 -8.5622 -3.7948 H 1 0.0000 41 H19 6.4884 -10.9949 -4.9241 H 1 0.0000 42 H20 7.7001 -10.1738 -3.9105 H 1 0.0000 43 H21 6.4810 -9.2200 -4.7872 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 1 13 1 16 12 14 1 17 14 15 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 15 20 ar 24 19 21 1 25 21 22 1 26 2 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 7 27 1 31 10 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 22 41 1 45 22 42 1 46 22 43 1 @MOLECULE Chembridge-5259331_1_9 43 46 0 0 0 SMALL NO_CHARGES VDW energy = 66.223590 @ATOM 1 C1 6.9424 -3.2230 -3.8352 C.ar 1 0.0000 2 N1 6.0474 -2.2016 -3.6562 N.ar 1 0.0000 3 C2 6.2655 -1.2142 -4.5933 C.ar 1 0.0000 4 C3 5.6084 0.0073 -4.7838 C.ar 1 0.0000 5 C4 6.0409 0.8184 -5.8374 C.ar 1 0.0000 6 C5 7.0865 0.4209 -6.6676 C.ar 1 0.0000 7 C6 7.7329 -0.8041 -6.4652 C.ar 1 0.0000 8 C7 7.3188 -1.6371 -5.4077 C.ar 1 0.0000 9 C8 7.7290 -2.9065 -4.9218 C.ar 1 0.0000 10 C9 8.7732 -3.8401 -5.4054 C.3 1 0.0000 11 C10 9.1623 -4.8177 -4.2808 C.3 1 0.0000 12 N2 7.9856 -5.4219 -3.5909 N.4 1 0.0000 13 C11 7.0064 -4.4601 -2.9920 C.3 1 0.0000 14 C12 8.4870 -6.2720 -2.5180 C.3 1 0.0000 15 C13 7.3888 -7.2432 -2.0811 C.ar 1 0.0000 16 C14 6.6494 -7.0365 -0.8851 C.ar 1 0.0000 17 C15 5.6535 -7.9332 -0.4810 C.ar 1 0.0000 18 C16 5.3629 -9.0589 -1.2556 C.ar 1 0.0000 19 C17 6.0737 -9.2803 -2.4405 C.ar 1 0.0000 20 C18 7.0671 -8.3917 -2.8547 C.ar 1 0.0000 21 O1 5.8192 -10.2624 -3.1183 0.3 1 0.0000 22 C19 6.7044 -10.1825 -4.2251 C.3 1 0.0000 23 H1 5.3346 -2.1805 -2.9410 H 1 0.0000 24 H2 4.7942 0.3359 -4.1549 H 1 0.0000 25 H3 5.5541 1.7674 -6.0070 H 1 0.0000 26 H4 7.4234 1.0432 -7.4835 H 1 0.0000 27 H5 8.5294 -1.0276 -7.1595 H 1 0.0000 28 H6 9.6521 -3.2725 -5.7111 H 1 0.0000 29 H7 8.3892 -4.4025 -6.2565 H 1 0.0000 30 H8 9.7560 -4.2777 -3.5432 H 1 0.0000 31 H9 9.7602 -5.6206 -4.7120 H 1 0.0000 32 H10 7.4847 -5.9926 -4.2719 H 1 0.0000 33 H11 7.3264 -4.1965 -1.9839 H 1 0.0000 34 H12 6.0206 -4.9234 -2.9514 H 1 0.0000 35 H13 8.7830 -5.6530 -1.6715 H 1 0.0000 36 H14 9.3496 -6.8362 -2.8741 H 1 0.0000 37 H15 6.8667 -6.1685 -0.2813 H 1 0.0000 38 H16 5.1052 -7.7559 0.4327 H 1 0.0000 39 H17 4.5986 -9.7581 -0.9510 H 1 0.0000 40 H18 7.5955 -8.5826 -3.7760 H 1 0.0000 41 H19 6.5385 -11.0347 -4.8865 H 1 0.0000 42 H20 7.7349 -10.1948 -3.8700 H 1 0.0000 43 H21 6.5208 -9.2583 -4.7720 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 1 13 1 16 12 14 1 17 14 15 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 15 20 ar 24 19 21 1 25 21 22 1 26 2 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 7 27 1 31 10 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 22 41 1 45 22 42 1 46 22 43 1 @MOLECULE Chembridge-5259331_1_10 43 46 0 0 0 SMALL NO_CHARGES VDW energy = 66.493972 @ATOM 1 C1 6.9424 -3.2230 -3.8352 C.ar 1 0.0000 2 N1 6.0474 -2.2016 -3.6562 N.ar 1 0.0000 3 C2 6.2655 -1.2142 -4.5933 C.ar 1 0.0000 4 C3 5.6084 0.0073 -4.7838 C.ar 1 0.0000 5 C4 6.0409 0.8184 -5.8374 C.ar 1 0.0000 6 C5 7.0865 0.4209 -6.6676 C.ar 1 0.0000 7 C6 7.7329 -0.8041 -6.4652 C.ar 1 0.0000 8 C7 7.3188 -1.6371 -5.4077 C.ar 1 0.0000 9 C8 7.7290 -2.9065 -4.9218 C.ar 1 0.0000 10 C9 8.7732 -3.8401 -5.4054 C.3 1 0.0000 11 C10 9.1623 -4.8177 -4.2808 C.3 1 0.0000 12 N2 7.9856 -5.4219 -3.5909 N.4 1 0.0000 13 C11 7.0064 -4.4601 -2.9920 C.3 1 0.0000 14 C12 8.4870 -6.2720 -2.5180 C.3 1 0.0000 15 C13 8.8710 -7.6389 -3.0873 C.ar 1 0.0000 16 C14 7.8832 -8.5873 -3.4681 C.ar 1 0.0000 17 C15 8.2371 -9.8421 -3.9771 C.ar 1 0.0000 18 C16 9.5824 -10.1886 -4.1245 C.ar 1 0.0000 19 C17 10.5729 -9.2688 -3.7619 C.ar 1 0.0000 20 C18 10.2319 -8.0137 -3.2556 C.ar 1 0.0000 21 O1 11.7481 -9.5702 -3.8919 0.3 1 0.0000 22 C19 12.4693 -8.4340 -3.4405 C.3 1 0.0000 23 H1 5.3346 -2.1805 -2.9410 H 1 0.0000 24 H2 4.7942 0.3359 -4.1549 H 1 0.0000 25 H3 5.5541 1.7674 -6.0070 H 1 0.0000 26 H4 7.4234 1.0432 -7.4835 H 1 0.0000 27 H5 8.5294 -1.0276 -7.1595 H 1 0.0000 28 H6 9.6521 -3.2725 -5.7111 H 1 0.0000 29 H7 8.3892 -4.4025 -6.2565 H 1 0.0000 30 H8 9.7560 -4.2777 -3.5432 H 1 0.0000 31 H9 9.7602 -5.6206 -4.7120 H 1 0.0000 32 H10 7.4847 -5.9926 -4.2719 H 1 0.0000 33 H11 7.3264 -4.1965 -1.9839 H 1 0.0000 34 H12 6.0206 -4.9234 -2.9514 H 1 0.0000 35 H13 7.7130 -6.3975 -1.7614 H 1 0.0000 36 H14 9.3642 -5.8079 -2.0661 H 1 0.0000 37 H15 6.8413 -8.3272 -3.3587 H 1 0.0000 38 H16 7.4688 -10.5472 -4.2590 H 1 0.0000 39 H17 9.8658 -11.1551 -4.5135 H 1 0.0000 40 H18 11.0155 -7.3210 -2.9900 H 1 0.0000 41 H19 13.5405 -8.6252 -3.5252 H 1 0.0000 42 H20 12.2185 -8.2326 -2.3990 H 1 0.0000 43 H21 12.2062 -7.5701 -4.0499 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 ar 10 1 9 ar 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 1 13 1 16 12 14 1 17 14 15 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 15 20 ar 24 19 21 1 25 21 22 1 26 2 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 7 27 1 31 10 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 22 41 1 45 22 42 1 46 22 43 1 @MOLECULE Ambinter-7112880045_1_1 47 50 0 0 0 SMALL NO_CHARGES VDW energy = -39.834355 @ATOM 1 C1 1.9482 -0.7485 0.7846 C.ar 1 0.0000 2 C2 2.0141 0.4684 1.4585 C.ar 1 0.0000 3 S1 1.0030 0.5215 2.8186 S.2 1 0.0000 4 C3 0.4422 -1.0534 2.5524 C.ar 1 0.0000 5 C4 0.9920 -1.6339 1.4241 C.ar 1 0.0000 6 C5 0.6139 -3.0317 1.0109 C.3 1 0.0000 7 C6 -0.6443 -3.5386 1.7341 C.3 1 0.0000 8 C7 -0.6179 -3.2026 3.2292 C.3 1 0.0000 9 C8 -0.5687 -1.6864 3.4585 C.3 1 0.0000 10 N1 2.7390 1.4960 1.1500 N.am 1 0.0000 11 C9 2.6910 2.5730 1.8860 C.2 1 0.0000 12 C10 1.7588 3.6917 1.5197 C.ar 1 0.0000 13 S2 1.3143 4.0242 -0.0644 S.2 1 0.0000 14 C11 0.3048 5.3001 0.3967 C.ar 1 0.0000 15 C12 0.2781 5.4824 1.7716 C.ar 1 0.0000 16 C13 1.1764 4.5558 2.4449 C.ar 1 0.0000 17 O1 3.4084 2.6711 2.8801 O.2 1 0.0000 18 C14 2.6090 -1.2080 -0.3240 C.2 1 0.0000 19 N2 3.4765 -0.4437 -0.9301 N.am 1 0.0000 20 C15 4.9045 -0.6556 -0.7228 C.ar 1 0.0000 21 C16 5.8704 0.2342 -1.2666 C.ar 1 0.0000 22 C17 7.2414 0.0237 -1.0784 C.ar 1 0.0000 23 C18 7.6892 -1.0758 -0.3404 C.ar 1 0.0000 24 C19 6.7568 -1.9624 0.2100 C.ar 1 0.0000 25 C20 5.3875 -1.7594 0.0294 C.ar 1 0.0000 26 C21 8.2322 0.9738 -1.6640 C.3 1 0.0000 27 O2 2.3834 -2.3396 -0.7496 O.2 1 0.0000 28 H1 1.4430 -3.7007 1.2414 H 1 0.0000 29 H2 0.4272 -3.0403 -0.0630 H 1 0.0000 30 H3 -0.7061 -4.6205 1.6171 H 1 0.0000 31 H4 -1.5211 -3.0733 1.2838 H 1 0.0000 32 H5 0.2635 -3.6586 3.6801 H 1 0.0000 33 H6 -1.5158 -3.6038 3.6992 H 1 0.0000 34 H7 -0.2953 -1.4888 4.4950 H 1 0.0000 35 H8 -1.5509 -1.2603 3.2538 H 1 0.0000 36 H9 3.3470 1.4640 0.3320 H 1 0.0000 37 H10 -0.2801 5.9428 -0.2447 H 1 0.0000 38 H11 -0.2973 6.1867 2.3526 H 1 0.0000 39 H12 1.4257 4.4651 3.4912 H 1 0.0000 40 H13 3.1561 0.3014 -1.5481 H 1 0.0000 41 H14 5.5330 1.0882 -1.8355 H 1 0.0000 42 H15 8.7439 -1.2485 -0.1907 H 1 0.0000 43 H16 7.1008 -2.8118 0.7811 H 1 0.0000 44 H17 4.6876 -2.4545 0.4702 H 1 0.0000 45 H18 9.2409 0.6457 -1.4129 H 1 0.0000 46 H19 8.0625 1.9711 -1.2598 H 1 0.0000 47 H20 8.1185 0.9958 -2.7472 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 4 9 1 11 2 10 1 12 10 11 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 12 16 ar 19 11 17 2 20 1 18 1 21 18 19 1 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 22 26 1 30 18 27 2 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 19 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 @MOLECULE Ambinter-7112880045_1_2 47 50 0 0 0 SMALL NO_CHARGES VDW energy = -34.400928 @ATOM 1 C1 1.9482 -0.7485 0.7846 C.ar 1 0.0000 2 C2 2.0141 0.4684 1.4585 C.ar 1 0.0000 3 S1 1.0030 0.5215 2.8186 S.2 1 0.0000 4 C3 0.4422 -1.0534 2.5524 C.ar 1 0.0000 5 C4 0.9920 -1.6339 1.4241 C.ar 1 0.0000 6 C5 0.6139 -3.0317 1.0109 C.3 1 0.0000 7 C6 -0.6443 -3.5386 1.7341 C.3 1 0.0000 8 C7 -0.6179 -3.2026 3.2292 C.3 1 0.0000 9 C8 -0.5687 -1.6864 3.4585 C.3 1 0.0000 10 N1 2.7390 1.4960 1.1500 N.am 1 0.0000 11 C9 2.6910 2.5730 1.8860 C.2 1 0.0000 12 C10 1.3917 3.3049 2.0618 C.ar 1 0.0000 13 S2 0.1429 3.2237 0.9432 S.2 1 0.0000 14 C11 -0.8621 4.2235 1.8652 C.ar 1 0.0000 15 C12 -0.2651 4.6227 3.0521 C.ar 1 0.0000 16 C13 1.0951 4.1150 3.1562 C.ar 1 0.0000 17 O1 3.7096 2.9878 2.4365 O.2 1 0.0000 18 C14 2.6090 -1.2080 -0.3240 C.2 1 0.0000 19 N2 3.4765 -0.4437 -0.9301 N.am 1 0.0000 20 C15 4.8921 -0.5379 -0.5921 C.ar 1 0.0000 21 C16 5.7956 0.5173 -0.8927 C.ar 1 0.0000 22 C17 7.1567 0.4216 -0.5799 C.ar 1 0.0000 23 C18 7.6556 -0.7253 0.0444 C.ar 1 0.0000 24 C19 6.7842 -1.7751 0.3558 C.ar 1 0.0000 25 C20 5.4249 -1.6876 0.0495 C.ar 1 0.0000 26 C21 8.0818 1.5450 -0.9104 C.3 1 0.0000 27 O2 2.3834 -2.3396 -0.7496 O.2 1 0.0000 28 H1 1.4430 -3.7007 1.2414 H 1 0.0000 29 H2 0.4272 -3.0403 -0.0630 H 1 0.0000 30 H3 -0.7061 -4.6205 1.6171 H 1 0.0000 31 H4 -1.5211 -3.0733 1.2838 H 1 0.0000 32 H5 0.2635 -3.6586 3.6801 H 1 0.0000 33 H6 -1.5158 -3.6038 3.6992 H 1 0.0000 34 H7 -0.2953 -1.4888 4.4950 H 1 0.0000 35 H8 -1.5509 -1.2603 3.2538 H 1 0.0000 36 H9 3.3470 1.4640 0.3320 H 1 0.0000 37 H10 -1.8609 4.5566 1.6244 H 1 0.0000 38 H11 -0.6735 5.2250 3.8490 H 1 0.0000 39 H12 1.8419 4.2779 3.9183 H 1 0.0000 40 H13 3.1647 0.2192 -1.6394 H 1 0.0000 41 H14 5.4179 1.4086 -1.3722 H 1 0.0000 42 H15 8.7034 -0.8103 0.2884 H 1 0.0000 43 H16 7.1677 -2.6614 0.8388 H 1 0.0000 44 H17 4.7716 -2.5088 0.3064 H 1 0.0000 45 H18 9.0924 1.2873 -0.5935 H 1 0.0000 46 H19 7.7573 2.4474 -0.3935 H 1 0.0000 47 H20 8.0735 1.7186 -1.9858 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 4 9 1 11 2 10 1 12 10 11 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 12 16 ar 19 11 17 2 20 1 18 1 21 18 19 1 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 22 26 1 30 18 27 2 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 19 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 @MOLECULE Ambinter-7112880045_1_3 47 50 0 0 0 SMALL NO_CHARGES VDW energy = -24.179090 @ATOM 1 C1 1.9482 -0.7485 0.7846 C.ar 1 0.0000 2 C2 2.0141 0.4684 1.4585 C.ar 1 0.0000 3 S1 1.0030 0.5215 2.8186 S.2 1 0.0000 4 C3 0.4422 -1.0534 2.5524 C.ar 1 0.0000 5 C4 0.9920 -1.6339 1.4241 C.ar 1 0.0000 6 C5 0.6139 -3.0317 1.0109 C.3 1 0.0000 7 C6 -0.6443 -3.5386 1.7341 C.3 1 0.0000 8 C7 -0.6179 -3.2026 3.2292 C.3 1 0.0000 9 C8 -0.5687 -1.6864 3.4585 C.3 1 0.0000 10 N1 2.7390 1.4960 1.1500 N.am 1 0.0000 11 C9 2.6910 2.5730 1.8860 C.2 1 0.0000 12 C10 2.5250 3.9177 1.2389 C.ar 1 0.0000 13 S2 3.2124 5.3176 1.8597 S.2 1 0.0000 14 C11 2.6082 6.2736 0.6025 C.ar 1 0.0000 15 C12 1.8844 5.5350 -0.3221 C.ar 1 0.0000 16 C13 1.7931 4.1371 0.0735 C.ar 1 0.0000 17 O1 2.7806 2.4864 3.1095 O.2 1 0.0000 18 C14 2.6090 -1.2080 -0.3240 C.2 1 0.0000 19 N2 3.4765 -0.4437 -0.9301 N.am 1 0.0000 20 C15 4.8989 -0.5834 -0.6397 C.ar 1 0.0000 21 C16 5.7919 0.5143 -0.7736 C.ar 1 0.0000 22 C17 7.1593 0.3771 -0.5072 C.ar 1 0.0000 23 C18 7.6752 -0.8554 -0.0963 C.ar 1 0.0000 24 C19 6.8145 -1.9493 0.0485 C.ar 1 0.0000 25 C20 5.4491 -1.8213 -0.2128 C.ar 1 0.0000 26 C21 8.0730 1.5472 -0.6594 C.3 1 0.0000 27 O2 2.3834 -2.3396 -0.7496 O.2 1 0.0000 28 H1 1.4430 -3.7007 1.2414 H 1 0.0000 29 H2 0.4272 -3.0403 -0.0630 H 1 0.0000 30 H3 -0.7061 -4.6205 1.6171 H 1 0.0000 31 H4 -1.5211 -3.0733 1.2838 H 1 0.0000 32 H5 0.2635 -3.6586 3.6801 H 1 0.0000 33 H6 -1.5158 -3.6038 3.6992 H 1 0.0000 34 H7 -0.2953 -1.4888 4.4950 H 1 0.0000 35 H8 -1.5509 -1.2603 3.2538 H 1 0.0000 36 H9 3.3470 1.4640 0.3320 H 1 0.0000 37 H10 2.7282 7.3385 0.4679 H 1 0.0000 38 H11 1.4169 5.8632 -1.2377 H 1 0.0000 39 H12 1.2683 3.3159 -0.3904 H 1 0.0000 40 H13 3.1600 0.2509 -1.6061 H 1 0.0000 41 H14 5.4011 1.4712 -1.0875 H 1 0.0000 42 H15 8.7280 -0.9728 0.1100 H 1 0.0000 43 H16 7.2111 -2.9019 0.3666 H 1 0.0000 44 H17 4.8044 -2.6790 -0.0870 H 1 0.0000 45 H18 9.0907 1.2469 -0.4099 H 1 0.0000 46 H19 7.7550 2.3462 0.0093 H 1 0.0000 47 H20 8.0426 1.9007 -1.6893 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 4 9 1 11 2 10 1 12 10 11 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 12 16 ar 19 11 17 2 20 1 18 1 21 18 19 1 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 22 26 1 30 18 27 2 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 19 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 @MOLECULE Ambinter-7112880045_1_4 47 50 0 0 0 SMALL NO_CHARGES VDW energy = -22.344694 @ATOM 1 C1 1.9482 -0.7485 0.7846 C.ar 1 0.0000 2 C2 2.0141 0.4684 1.4585 C.ar 1 0.0000 3 S1 1.0030 0.5215 2.8186 S.2 1 0.0000 4 C3 0.4422 -1.0534 2.5524 C.ar 1 0.0000 5 C4 0.9920 -1.6339 1.4241 C.ar 1 0.0000 6 C5 0.6139 -3.0317 1.0109 C.3 1 0.0000 7 C6 -0.6443 -3.5386 1.7341 C.3 1 0.0000 8 C7 -0.6179 -3.2026 3.2292 C.3 1 0.0000 9 C8 -0.5687 -1.6864 3.4585 C.3 1 0.0000 10 N1 2.7390 1.4960 1.1500 N.am 1 0.0000 11 C9 2.6910 2.5730 1.8860 C.2 1 0.0000 12 C10 1.3733 3.2412 2.1538 C.ar 1 0.0000 13 S2 0.9379 3.8210 3.6676 S.2 1 0.0000 14 C11 -0.5506 4.4000 3.1119 C.ar 1 0.0000 15 C12 -0.7323 4.1741 1.7553 C.ar 1 0.0000 16 C13 0.3913 3.4446 1.1861 C.ar 1 0.0000 17 O1 3.7248 3.0399 2.3611 O.2 1 0.0000 18 C14 2.6090 -1.2080 -0.3240 C.2 1 0.0000 19 N2 2.3710 -2.4100 -0.7740 N.am 1 0.0000 20 C15 1.8410 -2.5923 -2.1205 C.ar 1 0.0000 21 C16 2.2530 -3.6812 -2.9358 C.ar 1 0.0000 22 C17 1.7539 -3.8491 -4.2328 C.ar 1 0.0000 23 C18 0.8279 -2.9402 -4.7529 C.ar 1 0.0000 24 C19 0.4026 -1.8634 -3.9668 C.ar 1 0.0000 25 C20 0.8933 -1.6892 -2.6714 C.ar 1 0.0000 26 C21 2.2073 -5.0009 -5.0665 C.3 1 0.0000 27 O2 3.4280 -0.4890 -0.8940 O.2 1 0.0000 28 H1 1.4430 -3.7007 1.2414 H 1 0.0000 29 H2 0.4272 -3.0403 -0.0630 H 1 0.0000 30 H3 -0.7061 -4.6205 1.6171 H 1 0.0000 31 H4 -1.5211 -3.0733 1.2838 H 1 0.0000 32 H5 0.2635 -3.6586 3.6801 H 1 0.0000 33 H6 -1.5158 -3.6038 3.6992 H 1 0.0000 34 H7 -0.2953 -1.4888 4.4950 H 1 0.0000 35 H8 -1.5509 -1.2603 3.2538 H 1 0.0000 36 H9 3.3470 1.4640 0.3320 H 1 0.0000 37 H10 -1.3206 4.8956 3.6847 H 1 0.0000 38 H11 -1.5581 4.4622 1.1232 H 1 0.0000 39 H12 0.5430 3.0719 0.1846 H 1 0.0000 40 H13 2.5553 -3.2214 -0.1845 H 1 0.0000 41 H14 2.9658 -4.3902 -2.5406 H 1 0.0000 42 H15 0.4380 -3.0591 -5.7522 H 1 0.0000 43 H16 -0.3133 -1.1608 -4.3665 H 1 0.0000 44 H17 0.5441 -0.8537 -2.0820 H 1 0.0000 45 H18 1.7129 -4.9623 -6.0372 H 1 0.0000 46 H19 1.9537 -5.9344 -4.5656 H 1 0.0000 47 H20 3.2861 -4.9450 -5.2078 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 4 9 1 11 2 10 1 12 10 11 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 12 16 ar 19 11 17 2 20 1 18 1 21 18 19 1 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 22 26 1 30 18 27 2 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 19 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 @MOLECULE Ambinter-7112880045_1_5 47 50 0 0 0 SMALL NO_CHARGES VDW energy = -21.930970 @ATOM 1 C1 1.9482 -0.7485 0.7846 C.ar 1 0.0000 2 C2 2.0141 0.4684 1.4585 C.ar 1 0.0000 3 S1 1.0030 0.5215 2.8186 S.2 1 0.0000 4 C3 0.4422 -1.0534 2.5524 C.ar 1 0.0000 5 C4 0.9920 -1.6339 1.4241 C.ar 1 0.0000 6 C5 0.6139 -3.0317 1.0109 C.3 1 0.0000 7 C6 -0.6443 -3.5386 1.7341 C.3 1 0.0000 8 C7 -0.6179 -3.2026 3.2292 C.3 1 0.0000 9 C8 -0.5687 -1.6864 3.4585 C.3 1 0.0000 10 N1 2.7390 1.4960 1.1500 N.am 1 0.0000 11 C9 2.6910 2.5730 1.8860 C.2 1 0.0000 12 C10 3.1943 2.5389 3.3003 C.ar 1 0.0000 13 S2 4.6072 1.7491 3.7446 S.2 1 0.0000 14 C11 4.4538 2.2062 5.3655 C.ar 1 0.0000 15 C12 3.3279 2.9846 5.5907 C.ar 1 0.0000 16 C13 2.5483 3.1507 4.3727 C.ar 1 0.0000 17 O1 2.2346 3.6160 1.4209 O.2 1 0.0000 18 C14 2.6090 -1.2080 -0.3240 C.2 1 0.0000 19 N2 3.4765 -0.4437 -0.9301 N.am 1 0.0000 20 C15 4.5076 -1.0380 -1.7732 C.ar 1 0.0000 21 C16 4.8442 -0.4775 -3.0353 C.ar 1 0.0000 22 C17 5.8249 -1.0552 -3.8501 C.ar 1 0.0000 23 C18 6.5005 -2.2045 -3.4298 C.ar 1 0.0000 24 C19 6.1907 -2.7711 -2.1883 C.ar 1 0.0000 25 C20 5.2157 -2.2006 -1.3680 C.ar 1 0.0000 26 C21 6.1547 -0.4456 -5.1717 C.3 1 0.0000 27 O2 2.3834 -2.3396 -0.7496 O.2 1 0.0000 28 H1 1.4430 -3.7007 1.2414 H 1 0.0000 29 H2 0.4272 -3.0403 -0.0630 H 1 0.0000 30 H3 -0.7061 -4.6205 1.6171 H 1 0.0000 31 H4 -1.5211 -3.0733 1.2838 H 1 0.0000 32 H5 0.2635 -3.6586 3.6801 H 1 0.0000 33 H6 -1.5158 -3.6038 3.6992 H 1 0.0000 34 H7 -0.2953 -1.4888 4.4950 H 1 0.0000 35 H8 -1.5509 -1.2603 3.2538 H 1 0.0000 36 H9 3.3470 1.4640 0.3320 H 1 0.0000 37 H10 5.1122 1.9591 6.1852 H 1 0.0000 38 H11 2.9939 3.4473 6.5066 H 1 0.0000 39 H12 1.6050 3.6507 4.2135 H 1 0.0000 40 H13 3.4336 0.5685 -0.8141 H 1 0.0000 41 H14 4.3291 0.4125 -3.3664 H 1 0.0000 42 H15 7.2571 -2.6591 -4.0508 H 1 0.0000 43 H16 6.7122 -3.6584 -1.8616 H 1 0.0000 44 H17 4.9995 -2.6531 -0.4110 H 1 0.0000 45 H18 6.9352 -1.0321 -5.6566 H 1 0.0000 46 H19 6.5053 0.5752 -5.0239 H 1 0.0000 47 H20 5.2653 -0.4376 -5.8006 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 4 9 1 11 2 10 1 12 10 11 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 12 16 ar 19 11 17 2 20 1 18 1 21 18 19 1 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 22 26 1 30 18 27 2 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 19 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 @MOLECULE Ambinter-7112880045_1_6 47 50 0 0 0 SMALL NO_CHARGES VDW energy = -20.874744 @ATOM 1 C1 1.9482 -0.7485 0.7846 C.ar 1 0.0000 2 C2 2.0141 0.4684 1.4585 C.ar 1 0.0000 3 S1 1.0030 0.5215 2.8186 S.2 1 0.0000 4 C3 0.4422 -1.0534 2.5524 C.ar 1 0.0000 5 C4 0.9920 -1.6339 1.4241 C.ar 1 0.0000 6 C5 0.6139 -3.0317 1.0109 C.3 1 0.0000 7 C6 -0.6443 -3.5386 1.7341 C.3 1 0.0000 8 C7 -0.6179 -3.2026 3.2292 C.3 1 0.0000 9 C8 -0.5687 -1.6864 3.4585 C.3 1 0.0000 10 N1 2.7390 1.4960 1.1500 N.am 1 0.0000 11 C9 2.6910 2.5730 1.8860 C.2 1 0.0000 12 C10 1.3795 3.2667 2.1168 C.ar 1 0.0000 13 S2 0.3441 3.6951 0.8670 S.2 1 0.0000 14 C11 -0.8078 4.3353 1.9266 C.ar 1 0.0000 15 C12 -0.4269 4.2171 3.2553 C.ar 1 0.0000 16 C13 0.8956 3.6209 3.3747 C.ar 1 0.0000 17 O1 3.7197 3.0190 2.3914 O.2 1 0.0000 18 C14 2.6090 -1.2080 -0.3240 C.2 1 0.0000 19 N2 2.3710 -2.4100 -0.7740 N.am 1 0.0000 20 C15 2.1591 -2.6252 -2.2009 C.ar 1 0.0000 21 C16 1.8083 -1.5534 -3.0660 C.ar 1 0.0000 22 C17 1.5925 -1.7623 -4.4332 C.ar 1 0.0000 23 C18 1.7236 -3.0429 -4.9781 C.ar 1 0.0000 24 C19 2.0742 -4.1130 -4.1473 C.ar 1 0.0000 25 C20 2.2935 -3.9138 -2.7829 C.ar 1 0.0000 26 C21 1.2224 -0.6176 -5.3163 C.3 1 0.0000 27 O2 3.4280 -0.4890 -0.8940 O.2 1 0.0000 28 H1 1.4430 -3.7007 1.2414 H 1 0.0000 29 H2 0.4272 -3.0403 -0.0630 H 1 0.0000 30 H3 -0.7061 -4.6205 1.6171 H 1 0.0000 31 H4 -1.5211 -3.0733 1.2838 H 1 0.0000 32 H5 0.2635 -3.6586 3.6801 H 1 0.0000 33 H6 -1.5158 -3.6038 3.6992 H 1 0.0000 34 H7 -0.2953 -1.4888 4.4950 H 1 0.0000 35 H8 -1.5509 -1.2603 3.2538 H 1 0.0000 36 H9 3.3470 1.4640 0.3320 H 1 0.0000 37 H10 -1.7502 4.7986 1.6742 H 1 0.0000 38 H11 -0.9687 4.4990 4.1450 H 1 0.0000 39 H12 1.4982 3.4352 4.2507 H 1 0.0000 40 H13 2.3330 -3.1984 -0.1283 H 1 0.0000 41 H14 1.7079 -0.5600 -2.6538 H 1 0.0000 42 H15 1.5578 -3.2154 -6.0304 H 1 0.0000 43 H16 2.1769 -5.1027 -4.5665 H 1 0.0000 44 H17 2.5699 -4.7550 -2.1639 H 1 0.0000 45 H18 1.0965 -0.9746 -6.3385 H 1 0.0000 46 H19 2.0108 0.1336 -5.2875 H 1 0.0000 47 H20 0.2879 -0.1780 -4.9694 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 4 9 1 11 2 10 1 12 10 11 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 12 16 ar 19 11 17 2 20 1 18 1 21 18 19 1 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 22 26 1 30 18 27 2 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 19 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 @MOLECULE Ambinter-7112880045_1_7 47 50 0 0 0 SMALL NO_CHARGES VDW energy = -18.371622 @ATOM 1 C1 1.9482 -0.7485 0.7846 C.ar 1 0.0000 2 C2 2.0141 0.4684 1.4585 C.ar 1 0.0000 3 S1 1.0030 0.5215 2.8186 S.2 1 0.0000 4 C3 0.4422 -1.0534 2.5524 C.ar 1 0.0000 5 C4 0.9920 -1.6339 1.4241 C.ar 1 0.0000 6 C5 0.6139 -3.0317 1.0109 C.3 1 0.0000 7 C6 -0.6443 -3.5386 1.7341 C.3 1 0.0000 8 C7 -0.6179 -3.2026 3.2292 C.3 1 0.0000 9 C8 -0.5687 -1.6864 3.4585 C.3 1 0.0000 10 N1 2.7390 1.4960 1.1500 N.am 1 0.0000 11 C9 2.6910 2.5730 1.8860 C.2 1 0.0000 12 C10 1.3669 3.2027 2.2096 C.ar 1 0.0000 13 S2 1.0484 3.9478 3.6797 S.2 1 0.0000 14 C11 -0.5215 4.3759 3.2196 C.ar 1 0.0000 15 C12 -0.8226 3.9704 1.9275 C.ar 1 0.0000 16 C13 0.2827 3.2318 1.3346 C.ar 1 0.0000 17 O1 3.7301 3.0714 2.3154 O.2 1 0.0000 18 C14 2.6090 -1.2080 -0.3240 C.2 1 0.0000 19 N2 3.4765 -0.4437 -0.9301 N.am 1 0.0000 20 C15 3.5088 -0.3913 -2.3872 C.ar 1 0.0000 21 C16 2.3339 -0.5965 -3.1605 C.ar 1 0.0000 22 C17 2.3674 -0.5588 -4.5594 C.ar 1 0.0000 23 C18 3.5702 -0.3120 -5.2275 C.ar 1 0.0000 24 C19 4.7390 -0.1008 -4.4875 C.ar 1 0.0000 25 C20 4.7148 -0.1344 -3.0920 C.ar 1 0.0000 26 C21 1.1178 -0.7809 -5.3446 C.3 1 0.0000 27 O2 2.3834 -2.3396 -0.7496 O.2 1 0.0000 28 H1 1.4430 -3.7007 1.2414 H 1 0.0000 29 H2 0.4272 -3.0403 -0.0630 H 1 0.0000 30 H3 -0.7061 -4.6205 1.6171 H 1 0.0000 31 H4 -1.5211 -3.0733 1.2838 H 1 0.0000 32 H5 0.2635 -3.6586 3.6801 H 1 0.0000 33 H6 -1.5158 -3.6038 3.6992 H 1 0.0000 34 H7 -0.2953 -1.4888 4.4950 H 1 0.0000 35 H8 -1.5509 -1.2603 3.2538 H 1 0.0000 36 H9 3.3470 1.4640 0.3320 H 1 0.0000 37 H10 -1.2605 4.9010 3.8067 H 1 0.0000 38 H11 -1.7237 4.1340 1.3567 H 1 0.0000 39 H12 0.3572 2.7429 0.3752 H 1 0.0000 40 H13 4.1316 0.1164 -0.3851 H 1 0.0000 41 H14 1.3995 -0.7848 -2.6522 H 1 0.0000 42 H15 3.6076 -0.2824 -6.3056 H 1 0.0000 43 H16 5.6689 0.0909 -5.0018 H 1 0.0000 44 H17 5.6294 0.0385 -2.5434 H 1 0.0000 45 H18 1.3424 -0.7147 -6.4092 H 1 0.0000 46 H19 0.3823 -0.0221 -5.0798 H 1 0.0000 47 H20 0.7182 -1.7692 -5.1202 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 4 9 1 11 2 10 1 12 10 11 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 12 16 ar 19 11 17 2 20 1 18 1 21 18 19 1 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 22 26 1 30 18 27 2 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 19 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 @MOLECULE Ambinter-7112880045_1_8 47 50 0 0 0 SMALL NO_CHARGES VDW energy = -17.833518 @ATOM 1 C1 1.9482 -0.7485 0.7846 C.ar 1 0.0000 2 C2 2.0141 0.4684 1.4585 C.ar 1 0.0000 3 S1 1.0030 0.5215 2.8186 S.2 1 0.0000 4 C3 0.4422 -1.0534 2.5524 C.ar 1 0.0000 5 C4 0.9920 -1.6339 1.4241 C.ar 1 0.0000 6 C5 0.6139 -3.0317 1.0109 C.3 1 0.0000 7 C6 -0.6443 -3.5386 1.7341 C.3 1 0.0000 8 C7 -0.6179 -3.2026 3.2292 C.3 1 0.0000 9 C8 -0.5687 -1.6864 3.4585 C.3 1 0.0000 10 N1 2.7390 1.4960 1.1500 N.am 1 0.0000 11 C9 2.6910 2.5730 1.8860 C.2 1 0.0000 12 C10 1.4493 3.4171 1.9013 C.ar 1 0.0000 13 S2 0.8838 4.1791 3.2859 S.2 1 0.0000 14 C11 -0.4200 4.8816 2.4698 C.ar 1 0.0000 15 C12 -0.4351 4.5583 1.1208 C.ar 1 0.0000 16 C13 0.6510 3.6500 0.7831 C.ar 1 0.0000 17 O1 3.6623 2.8959 2.5678 O.2 1 0.0000 18 C14 2.6090 -1.2080 -0.3240 C.2 1 0.0000 19 N2 2.3710 -2.4100 -0.7740 N.am 1 0.0000 20 C15 2.4186 -2.6741 -2.2076 C.ar 1 0.0000 21 C16 1.4513 -2.1253 -3.0928 C.ar 1 0.0000 22 C17 1.4896 -2.3892 -4.4670 C.ar 1 0.0000 23 C18 2.4937 -3.2032 -4.9989 C.ar 1 0.0000 24 C19 3.4608 -3.7501 -4.1480 C.ar 1 0.0000 25 C20 3.4319 -3.4906 -2.7765 C.ar 1 0.0000 26 C21 0.4584 -1.8010 -5.3714 C.3 1 0.0000 27 O2 3.4280 -0.4890 -0.8940 O.2 1 0.0000 28 H1 1.4430 -3.7007 1.2414 H 1 0.0000 29 H2 0.4272 -3.0403 -0.0630 H 1 0.0000 30 H3 -0.7061 -4.6205 1.6171 H 1 0.0000 31 H4 -1.5211 -3.0733 1.2838 H 1 0.0000 32 H5 0.2635 -3.6586 3.6801 H 1 0.0000 33 H6 -1.5158 -3.6038 3.6992 H 1 0.0000 34 H7 -0.2953 -1.4888 4.4950 H 1 0.0000 35 H8 -1.5509 -1.2603 3.2538 H 1 0.0000 36 H9 3.3470 1.4640 0.3320 H 1 0.0000 37 H10 -1.1908 5.5163 2.8816 H 1 0.0000 38 H11 -1.1168 4.8863 0.3512 H 1 0.0000 39 H12 0.8927 3.1731 -0.1546 H 1 0.0000 40 H13 2.1516 -3.1642 -0.1237 H 1 0.0000 41 H14 0.6737 -1.4926 -2.6906 H 1 0.0000 42 H15 2.5316 -3.4146 -6.0565 H 1 0.0000 43 H16 4.2378 -4.3784 -4.5572 H 1 0.0000 44 H17 4.1939 -3.9191 -2.1416 H 1 0.0000 45 H18 0.6522 -2.1178 -6.3962 H 1 0.0000 46 H19 0.5003 -0.7140 -5.3123 H 1 0.0000 47 H20 -0.5299 -2.1442 -5.0678 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 4 9 1 11 2 10 1 12 10 11 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 12 16 ar 19 11 17 2 20 1 18 1 21 18 19 1 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 22 26 1 30 18 27 2 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 19 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 @MOLECULE Ambinter-7112880045_1_9 47 50 0 0 0 SMALL NO_CHARGES VDW energy = -15.855471 @ATOM 1 C1 1.9482 -0.7485 0.7846 C.ar 1 0.0000 2 C2 2.0141 0.4684 1.4585 C.ar 1 0.0000 3 S1 1.0030 0.5215 2.8186 S.2 1 0.0000 4 C3 0.4422 -1.0534 2.5524 C.ar 1 0.0000 5 C4 0.9920 -1.6339 1.4241 C.ar 1 0.0000 6 C5 0.6139 -3.0317 1.0109 C.3 1 0.0000 7 C6 -0.6443 -3.5386 1.7341 C.3 1 0.0000 8 C7 -0.6179 -3.2026 3.2292 C.3 1 0.0000 9 C8 -0.5687 -1.6864 3.4585 C.3 1 0.0000 10 N1 2.7390 1.4960 1.1500 N.am 1 0.0000 11 C9 2.6910 2.5730 1.8860 C.2 1 0.0000 12 C10 2.4575 3.9106 1.2449 C.ar 1 0.0000 13 S2 3.3789 5.2663 1.6064 S.2 1 0.0000 14 C11 2.5379 6.2364 0.5059 C.ar 1 0.0000 15 C12 1.5490 5.5352 -0.1685 C.ar 1 0.0000 16 C13 1.4656 4.1589 0.2982 C.ar 1 0.0000 17 O1 2.8358 2.4922 3.1046 O.2 1 0.0000 18 C14 2.6090 -1.2080 -0.3240 C.2 1 0.0000 19 N2 3.4765 -0.4437 -0.9301 N.am 1 0.0000 20 C15 3.6285 -0.5203 -2.3786 C.ar 1 0.0000 21 C16 2.5379 -0.8741 -3.2186 C.ar 1 0.0000 22 C17 2.6870 -0.9600 -4.6078 C.ar 1 0.0000 23 C18 3.9247 -0.6925 -5.1999 C.ar 1 0.0000 24 C19 5.0119 -0.3362 -4.3939 C.ar 1 0.0000 25 C20 4.8719 -0.2459 -3.0077 C.ar 1 0.0000 26 C21 1.5241 -1.3367 -5.4639 C.3 1 0.0000 27 O2 2.3834 -2.3396 -0.7496 O.2 1 0.0000 28 H1 1.4430 -3.7007 1.2414 H 1 0.0000 29 H2 0.4272 -3.0403 -0.0630 H 1 0.0000 30 H3 -0.7061 -4.6205 1.6171 H 1 0.0000 31 H4 -1.5211 -3.0733 1.2838 H 1 0.0000 32 H5 0.2635 -3.6586 3.6801 H 1 0.0000 33 H6 -1.5158 -3.6038 3.6992 H 1 0.0000 34 H7 -0.2953 -1.4888 4.4950 H 1 0.0000 35 H8 -1.5509 -1.2603 3.2538 H 1 0.0000 36 H9 3.3470 1.4640 0.3320 H 1 0.0000 37 H10 2.6933 7.2849 0.2984 H 1 0.0000 38 H11 0.8842 5.8771 -0.9468 H 1 0.0000 39 H12 0.7822 3.3708 0.0211 H 1 0.0000 40 H13 4.0479 0.2066 -0.3912 H 1 0.0000 41 H14 1.5771 -1.0794 -2.7696 H 1 0.0000 42 H15 4.0513 -0.7575 -6.2696 H 1 0.0000 43 H16 5.9685 -0.1283 -4.8495 H 1 0.0000 44 H17 5.7247 0.0378 -2.4080 H 1 0.0000 45 H18 1.8334 -1.3512 -6.5091 H 1 0.0000 46 H19 0.7241 -0.6093 -5.3310 H 1 0.0000 47 H20 1.1679 -2.3258 -5.1786 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 4 9 1 11 2 10 1 12 10 11 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 12 16 ar 19 11 17 2 20 1 18 1 21 18 19 1 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 22 26 1 30 18 27 2 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 19 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 @MOLECULE Ambinter-7112880045_1_10 47 50 0 0 0 SMALL NO_CHARGES VDW energy = -13.395357 @ATOM 1 C1 1.9482 -0.7485 0.7846 C.ar 1 0.0000 2 C2 2.0141 0.4684 1.4585 C.ar 1 0.0000 3 S1 1.0030 0.5215 2.8186 S.2 1 0.0000 4 C3 0.4422 -1.0534 2.5524 C.ar 1 0.0000 5 C4 0.9920 -1.6339 1.4241 C.ar 1 0.0000 6 C5 0.6139 -3.0317 1.0109 C.3 1 0.0000 7 C6 -0.6443 -3.5386 1.7341 C.3 1 0.0000 8 C7 -0.6179 -3.2026 3.2292 C.3 1 0.0000 9 C8 -0.5687 -1.6864 3.4585 C.3 1 0.0000 10 N1 2.7390 1.4960 1.1500 N.am 1 0.0000 11 C9 2.6910 2.5730 1.8860 C.2 1 0.0000 12 C10 1.3658 3.1131 2.3407 C.ar 1 0.0000 13 S2 0.1052 3.4414 1.2821 S.2 1 0.0000 14 C11 -0.9260 3.9343 2.5284 C.ar 1 0.0000 15 C12 -0.3286 3.8403 3.7769 C.ar 1 0.0000 16 C13 1.0524 3.3932 3.6693 C.ar 1 0.0000 17 O1 3.7311 3.1448 2.2081 O.2 1 0.0000 18 C14 2.6090 -1.2080 -0.3240 C.2 1 0.0000 19 N2 2.3710 -2.4100 -0.7740 N.am 1 0.0000 20 C15 2.0943 -2.6161 -2.1911 C.ar 1 0.0000 21 C16 2.5527 -3.7761 -2.8726 C.ar 1 0.0000 22 C17 2.2981 -3.9678 -4.2357 C.ar 1 0.0000 23 C18 1.5770 -3.0123 -4.9574 C.ar 1 0.0000 24 C19 1.1101 -1.8647 -4.3067 C.ar 1 0.0000 25 C20 1.3573 -1.6661 -2.9471 C.ar 1 0.0000 26 C21 2.7947 -5.1949 -4.9249 C.3 1 0.0000 27 O2 3.4280 -0.4890 -0.8940 O.2 1 0.0000 28 H1 1.4430 -3.7007 1.2414 H 1 0.0000 29 H2 0.4272 -3.0403 -0.0630 H 1 0.0000 30 H3 -0.7061 -4.6205 1.6171 H 1 0.0000 31 H4 -1.5211 -3.0733 1.2838 H 1 0.0000 32 H5 0.2635 -3.6586 3.6801 H 1 0.0000 33 H6 -1.5158 -3.6038 3.6992 H 1 0.0000 34 H7 -0.2953 -1.4888 4.4950 H 1 0.0000 35 H8 -1.5509 -1.2603 3.2538 H 1 0.0000 36 H9 3.3470 1.4640 0.3320 H 1 0.0000 37 H10 -1.9409 4.2935 2.4411 H 1 0.0000 38 H11 -0.7495 4.0473 4.7488 H 1 0.0000 39 H12 1.8029 3.2632 4.4341 H 1 0.0000 40 H13 2.3782 -3.2048 -0.1352 H 1 0.0000 41 H14 3.1080 -4.5212 -2.3218 H 1 0.0000 42 H15 1.3765 -3.1492 -6.0089 H 1 0.0000 43 H16 0.5521 -1.1259 -4.8623 H 1 0.0000 44 H17 0.9803 -0.7750 -2.4662 H 1 0.0000 45 H18 2.5012 -5.1648 -5.9742 H 1 0.0000 46 H19 2.3647 -6.0769 -4.4517 H 1 0.0000 47 H20 3.8810 -5.2371 -4.8545 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 4 9 1 11 2 10 1 12 10 11 1 13 11 12 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 12 16 ar 19 11 17 2 20 1 18 1 21 18 19 1 22 19 20 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 20 25 ar 29 22 26 1 30 18 27 2 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 19 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 @MOLECULE Chembridge-9000929_1_1 37 37 0 0 0 SMALL NO_CHARGES VDW energy = 76.657869 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 3 C1 4.4111 -8.2396 -5.4297 C.3 1 0.0000 4 C2 4.0853 -6.7736 -5.4624 C.2 1 0.0000 5 O1 2.9490 -6.4025 -5.7533 O.2 1 0.0000 6 N2 5.0084 -5.8933 -5.1834 N.am 1 0.0000 7 C3 5.3322 -5.5922 -3.7949 C.3 1 0.0000 8 C4 3.5458 -9.9445 -6.8482 C.3 1 0.0000 9 C5 3.5407 -9.2072 -8.1890 C.3 1 0.0000 10 C6 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 11 C7 0.5317 -9.1671 -4.9141 C.ar 1 0.0000 12 C8 -0.8177 -9.5046 -5.0652 C.ar 1 0.0000 13 C9 -1.2321 -10.8309 -4.9116 C.ar 1 0.0000 14 C10 -0.2870 -11.8164 -4.6073 C.ar 1 0.0000 15 C11 1.0612 -11.4898 -4.4563 C.ar 1 0.0000 16 O2 -2.4066 -11.1369 -5.0384 0.3 1 0.0000 17 C12 -3.0731 -9.9191 -5.3381 C.3 1 0.0000 18 O3 3.4766 -11.0301 -4.3093 O.2 1 0.0000 19 O4 2.8522 -9.0405 -3.2950 O.2 1 0.0000 20 H1 5.2035 -8.4513 -6.1478 H 1 0.0000 21 H2 4.7440 -8.5155 -4.4299 H 1 0.0000 22 H3 5.5030 -5.4170 -5.9380 H 1 0.0000 23 H4 6.1206 -4.8400 -3.7598 H 1 0.0000 24 H5 5.6738 -6.4988 -3.2961 H 1 0.0000 25 H6 4.4446 -5.2119 -3.2896 H 1 0.0000 26 H7 2.8032 -10.7426 -6.8705 H 1 0.0000 27 H8 4.5332 -10.3717 -6.6724 H 1 0.0000 28 H9 3.7817 -9.9059 -8.9892 H 1 0.0000 29 H10 4.2832 -8.4090 -8.1667 H 1 0.0000 30 H11 2.5533 -8.7800 -8.3648 H 1 0.0000 31 H12 0.8426 -8.1402 -5.0390 H 1 0.0000 32 H13 -1.5444 -8.7417 -5.3016 H 1 0.0000 33 H14 -0.6064 -12.8418 -4.4880 H 1 0.0000 34 H15 1.7956 -12.2481 -4.2268 H 1 0.0000 35 H16 -4.1378 -10.1097 -5.4660 H 1 0.0000 36 H17 -2.6648 -9.4987 -6.2573 H 1 0.0000 37 H18 -2.9259 -9.2133 -4.5195 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 2 8 1 8 8 9 1 9 1 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 10 15 ar 16 13 16 1 17 16 17 1 18 1 18 2 19 1 19 2 20 3 20 1 21 3 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 11 31 1 32 12 32 1 33 14 33 1 34 15 34 1 35 17 35 1 36 17 36 1 37 17 37 1 @MOLECULE Chembridge-9000929_1_2 37 37 0 0 0 SMALL NO_CHARGES VDW energy = 77.929928 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 3 C1 2.8350 -7.6103 -5.6497 C.3 1 0.0000 4 C2 2.5917 -7.0314 -7.0143 C.2 1 0.0000 5 O1 2.2523 -5.8547 -7.1315 O.2 1 0.0000 6 N2 2.7392 -7.7775 -8.0756 N.am 1 0.0000 7 C3 3.5457 -7.3037 -9.1929 C.3 1 0.0000 8 C4 4.6743 -9.1050 -5.8741 C.3 1 0.0000 9 C5 5.0504 -10.2718 -6.7900 C.3 1 0.0000 10 C6 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 11 C7 0.5075 -9.6384 -3.7291 C.ar 1 0.0000 12 C8 -0.8385 -9.9876 -3.8840 C.ar 1 0.0000 13 C9 -1.2269 -10.8513 -4.9124 C.ar 1 0.0000 14 C10 -0.2596 -11.3615 -5.7848 C.ar 1 0.0000 15 C11 1.0849 -11.0177 -5.6394 C.ar 1 0.0000 16 O2 -2.3974 -11.1651 -5.0557 0.3 1 0.0000 17 C12 -3.0901 -10.4822 -4.0208 C.3 1 0.0000 18 O3 3.4766 -11.0301 -4.3093 O.2 1 0.0000 19 O4 2.8522 -9.0405 -3.2950 O.2 1 0.0000 20 H1 3.6340 -7.0557 -5.1573 H 1 0.0000 21 H2 1.9241 -7.5381 -5.0568 H 1 0.0000 22 H3 2.2897 -8.6922 -8.1219 H 1 0.0000 23 H4 3.5533 -8.0565 -9.9815 H 1 0.0000 24 H5 4.5657 -7.1232 -8.8546 H 1 0.0000 25 H6 3.1218 -6.3771 -9.5794 H 1 0.0000 26 H7 5.0950 -9.2726 -4.8822 H 1 0.0000 27 H8 5.0724 -8.1774 -6.2856 H 1 0.0000 28 H9 6.1350 -10.3425 -6.8620 H 1 0.0000 29 H10 4.6298 -10.1042 -7.7818 H 1 0.0000 30 H11 4.6523 -11.1994 -6.3784 H 1 0.0000 31 H12 0.7971 -8.9669 -2.9342 H 1 0.0000 32 H13 -1.5827 -9.5907 -3.2098 H 1 0.0000 33 H14 -0.5588 -12.0295 -6.5798 H 1 0.0000 34 H15 1.8348 -11.4047 -6.3139 H 1 0.0000 35 H16 -4.1527 -10.7139 -4.0806 H 1 0.0000 36 H17 -2.9442 -9.4078 -4.1342 H 1 0.0000 37 H18 -2.7023 -10.8009 -3.0523 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 2 8 1 8 8 9 1 9 1 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 10 15 ar 16 13 16 1 17 16 17 1 18 1 18 2 19 1 19 2 20 3 20 1 21 3 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 11 31 1 32 12 32 1 33 14 33 1 34 15 34 1 35 17 35 1 36 17 36 1 37 17 37 1 @MOLECULE Chembridge-9000929_1_3 37 37 0 0 0 SMALL NO_CHARGES VDW energy = 78.679231 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 3 C1 2.7736 -7.6261 -5.6838 C.3 1 0.0000 4 C2 2.3337 -7.1495 -7.0386 C.2 1 0.0000 5 O1 2.3917 -7.9075 -8.0059 O.2 1 0.0000 6 N2 1.8913 -5.9303 -7.1898 N.am 1 0.0000 7 C3 0.4622 -5.6869 -7.3374 C.3 1 0.0000 8 C4 4.6791 -9.0452 -5.8344 C.3 1 0.0000 9 C5 5.1266 -10.1462 -6.7983 C.3 1 0.0000 10 C6 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 11 C7 1.0191 -10.6594 -5.8308 C.ar 1 0.0000 12 C8 -0.3305 -10.9885 -5.9979 C.ar 1 0.0000 13 C9 -1.2303 -10.8240 -4.9407 C.ar 1 0.0000 14 C10 -0.7700 -10.3297 -3.7157 C.ar 1 0.0000 15 C11 0.5744 -10.0003 -3.5389 C.ar 1 0.0000 16 O2 -2.4101 -11.1051 -5.0754 0.3 1 0.0000 17 C12 -2.5272 -11.5669 -6.4134 C.3 1 0.0000 18 O3 3.4766 -11.0301 -4.3093 O.2 1 0.0000 19 O4 2.8522 -9.0405 -3.2950 O.2 1 0.0000 20 H1 3.5933 -7.0017 -5.3278 H 1 0.0000 21 H2 1.9388 -7.5611 -4.9871 H 1 0.0000 22 H3 2.5467 -5.1486 -7.2041 H 1 0.0000 23 H4 0.2849 -4.6172 -7.4511 H 1 0.0000 24 H5 -0.0618 -6.0492 -6.4533 H 1 0.0000 25 H6 0.0939 -6.2118 -8.2186 H 1 0.0000 26 H7 5.0774 -9.2499 -4.8402 H 1 0.0000 27 H8 5.0523 -8.0825 -6.1842 H 1 0.0000 28 H9 6.2147 -10.1723 -6.8407 H 1 0.0000 29 H10 4.7283 -9.9415 -7.7925 H 1 0.0000 30 H11 4.7534 -11.1089 -6.4485 H 1 0.0000 31 H12 1.7074 -10.7941 -6.6523 H 1 0.0000 32 H13 -0.6821 -11.3713 -6.9444 H 1 0.0000 33 H14 -1.4649 -10.2019 -2.8981 H 1 0.0000 34 H15 0.9357 -9.6234 -2.5932 H 1 0.0000 35 H16 -3.5625 -11.8394 -6.6144 H 1 0.0000 36 H17 -1.8869 -12.4379 -6.5541 H 1 0.0000 37 H18 -2.2198 -10.7760 -7.0990 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 2 8 1 8 8 9 1 9 1 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 10 15 ar 16 13 16 1 17 16 17 1 18 1 18 2 19 1 19 2 20 3 20 1 21 3 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 11 31 1 32 12 32 1 33 14 33 1 34 15 34 1 35 17 35 1 36 17 36 1 37 17 37 1 @MOLECULE Chembridge-9000929_1_4 37 37 0 0 0 SMALL NO_CHARGES VDW energy = 79.104505 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 3 C1 4.4248 -8.2582 -5.4361 C.3 1 0.0000 4 C2 4.0514 -6.8440 -5.0939 C.2 1 0.0000 5 O1 2.8730 -6.4928 -5.1323 O.2 1 0.0000 6 N2 4.9776 -5.9875 -4.7572 N.am 1 0.0000 7 C3 4.6447 -4.8502 -3.9093 C.3 1 0.0000 8 C4 3.5232 -9.9429 -6.8560 C.3 1 0.0000 9 C5 3.1148 -9.3249 -8.1950 C.3 1 0.0000 10 C6 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 11 C7 0.5163 -9.1551 -4.8122 C.ar 1 0.0000 12 C8 -0.8328 -9.4936 -4.9631 C.ar 1 0.0000 13 C9 -1.2318 -10.8324 -4.9108 C.ar 1 0.0000 14 C10 -0.2716 -11.8293 -4.7081 C.ar 1 0.0000 15 C11 1.0765 -11.5017 -4.5581 C.ar 1 0.0000 16 O2 -2.4059 -11.1396 -5.0384 0.3 1 0.0000 17 C12 -3.0896 -9.9086 -5.2232 C.3 1 0.0000 18 O3 3.4766 -11.0301 -4.3093 O.2 1 0.0000 19 O4 2.8522 -9.0405 -3.2950 O.2 1 0.0000 20 H1 5.1061 -8.2578 -6.2872 H 1 0.0000 21 H2 4.9133 -8.7221 -4.5802 H 1 0.0000 22 H3 5.9343 -6.1154 -5.0879 H 1 0.0000 23 H4 5.5389 -4.2510 -3.7363 H 1 0.0000 24 H5 4.2582 -5.2083 -2.9554 H 1 0.0000 25 H6 3.8880 -4.2396 -4.4017 H 1 0.0000 26 H7 2.9695 -10.8693 -6.7005 H 1 0.0000 27 H8 4.5923 -10.1558 -6.8654 H 1 0.0000 28 H9 3.3390 -10.0225 -9.0010 H 1 0.0000 29 H10 3.6684 -8.3986 -8.3506 H 1 0.0000 30 H11 2.0457 -9.1120 -8.1857 H 1 0.0000 31 H12 0.8152 -8.1181 -4.8584 H 1 0.0000 32 H13 -1.5712 -8.7217 -5.1210 H 1 0.0000 33 H14 -0.5790 -12.8644 -4.6671 H 1 0.0000 34 H15 1.8224 -12.2683 -4.4068 H 1 0.0000 35 H16 -4.1551 -10.0995 -5.3447 H 1 0.0000 36 H17 -2.7047 -9.4097 -6.1128 H 1 0.0000 37 H18 -2.9315 -9.2709 -4.3524 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 2 8 1 8 8 9 1 9 1 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 10 15 ar 16 13 16 1 17 16 17 1 18 1 18 2 19 1 19 2 20 3 20 1 21 3 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 11 31 1 32 12 32 1 33 14 33 1 34 15 34 1 35 17 35 1 36 17 36 1 37 17 37 1 @MOLECULE Chembridge-9000929_1_5 37 37 0 0 0 SMALL NO_CHARGES VDW energy = 79.128216 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 3 C1 4.5116 -8.3925 -5.4871 C.3 1 0.0000 4 C2 4.4995 -6.9646 -5.9533 C.2 1 0.0000 5 O1 3.4925 -6.5002 -6.4861 O.2 1 0.0000 6 N2 5.5581 -6.2170 -5.7943 N.am 1 0.0000 7 C3 5.6230 -5.2719 -4.6871 C.3 1 0.0000 8 C4 3.3641 -9.9221 -6.9053 C.3 1 0.0000 9 C5 3.3261 -9.1281 -8.2128 C.3 1 0.0000 10 C6 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 11 C7 1.0538 -11.4808 -4.4010 C.ar 1 0.0000 12 C8 -0.2914 -11.8240 -4.5753 C.ar 1 0.0000 13 C9 -1.2232 -10.8499 -4.9458 C.ar 1 0.0000 14 C10 -0.7998 -9.5306 -5.1390 C.ar 1 0.0000 15 C11 0.5393 -9.1784 -4.9660 C.ar 1 0.0000 16 O2 -2.3985 -11.1378 -5.1032 0.3 1 0.0000 17 C12 -2.4752 -12.5298 -4.8318 C.3 1 0.0000 18 O3 3.4766 -11.0301 -4.3093 O.2 1 0.0000 19 O4 2.8522 -9.0405 -3.2950 O.2 1 0.0000 20 H1 5.3001 -8.9373 -6.0067 H 1 0.0000 21 H2 4.6960 -8.4227 -4.4140 H 1 0.0000 22 H3 6.3396 -6.2953 -6.4454 H 1 0.0000 23 H4 6.5751 -4.7415 -4.7165 H 1 0.0000 24 H5 5.5370 -5.8103 -3.7436 H 1 0.0000 25 H6 4.8057 -4.5561 -4.7727 H 1 0.0000 26 H7 2.5460 -10.6428 -6.8948 H 1 0.0000 27 H8 4.3146 -10.4504 -6.8287 H 1 0.0000 28 H9 3.4313 -9.8101 -9.0556 H 1 0.0000 29 H10 4.1442 -8.4074 -8.2232 H 1 0.0000 30 H11 2.3756 -8.5998 -8.2894 H 1 0.0000 31 H12 1.7653 -12.2397 -4.1105 H 1 0.0000 32 H13 -0.6151 -12.8429 -4.4238 H 1 0.0000 33 H14 -1.5193 -8.7771 -5.4257 H 1 0.0000 34 H15 0.8701 -8.1599 -5.1087 H 1 0.0000 35 H16 -3.5036 -12.8675 -4.9532 H 1 0.0000 36 H17 -2.1476 -12.7187 -3.8093 H 1 0.0000 37 H18 -1.8304 -13.0713 -5.5253 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 2 8 1 8 8 9 1 9 1 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 10 15 ar 16 13 16 1 17 16 17 1 18 1 18 2 19 1 19 2 20 3 20 1 21 3 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 11 31 1 32 12 32 1 33 14 33 1 34 15 34 1 35 17 35 1 36 17 36 1 37 17 37 1 @MOLECULE Chembridge-9000929_1_6 37 37 0 0 0 SMALL NO_CHARGES VDW energy = 79.223225 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 3 C1 2.8979 -7.5977 -5.6170 C.3 1 0.0000 4 C2 2.5957 -6.9975 -6.9605 C.2 1 0.0000 5 O1 2.2958 -5.8077 -7.0491 O.2 1 0.0000 6 N2 2.6501 -7.7390 -8.0339 N.am 1 0.0000 7 C3 3.0936 -7.1620 -9.2963 C.3 1 0.0000 8 C4 4.6660 -9.1639 -5.9146 C.3 1 0.0000 9 C5 4.9684 -10.3295 -6.8587 C.3 1 0.0000 10 C6 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 11 C7 1.1060 -11.1512 -5.5218 C.ar 1 0.0000 12 C8 -0.2423 -11.4834 -5.6937 C.ar 1 0.0000 13 C9 -1.2278 -10.8311 -4.9469 C.ar 1 0.0000 14 C10 -0.8546 -9.8459 -4.0266 C.ar 1 0.0000 15 C11 0.4875 -9.5088 -3.8470 C.ar 1 0.0000 16 O2 -2.4070 -11.1105 -5.0900 0.3 1 0.0000 17 C12 -2.4258 -12.1276 -6.0812 C.3 1 0.0000 18 O3 3.4766 -11.0301 -4.3093 O.2 1 0.0000 19 O4 2.8522 -9.0405 -3.2950 O.2 1 0.0000 20 H1 3.7459 -7.0786 -5.1700 H 1 0.0000 21 H2 2.0277 -7.4960 -4.9698 H 1 0.0000 22 H3 2.3824 -8.7225 -7.9879 H 1 0.0000 23 H4 3.0737 -7.9268 -10.0730 H 1 0.0000 24 H5 4.1094 -6.7834 -9.1864 H 1 0.0000 25 H6 2.4292 -6.3442 -9.5747 H 1 0.0000 26 H7 5.1051 -9.3657 -4.9372 H 1 0.0000 27 H8 5.0919 -8.2468 -6.3219 H 1 0.0000 28 H9 6.0467 -10.4443 -6.9611 H 1 0.0000 29 H10 4.5293 -10.1277 -7.8361 H 1 0.0000 30 H11 4.5424 -11.2466 -6.4514 H 1 0.0000 31 H12 1.8603 -11.6638 -6.1004 H 1 0.0000 32 H13 -0.5267 -12.2455 -6.4038 H 1 0.0000 33 H14 -1.6157 -9.3409 -3.4491 H 1 0.0000 34 H15 0.7811 -8.7526 -3.1336 H 1 0.0000 35 H16 -3.4543 -12.4334 -6.2684 H 1 0.0000 36 H17 -1.8482 -12.9841 -5.7331 H 1 0.0000 37 H18 -1.9869 -11.7444 -7.0034 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 2 8 1 8 8 9 1 9 1 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 10 15 ar 16 13 16 1 17 16 17 1 18 1 18 2 19 1 19 2 20 3 20 1 21 3 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 11 31 1 32 12 32 1 33 14 33 1 34 15 34 1 35 17 35 1 36 17 36 1 37 17 37 1 @MOLECULE Chembridge-9000929_1_7 37 37 0 0 0 SMALL NO_CHARGES VDW energy = 79.379791 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 3 C1 4.5002 -8.3729 -5.4792 C.3 1 0.0000 4 C2 4.2661 -6.9456 -5.0740 C.2 1 0.0000 5 O1 5.2192 -6.2258 -4.7789 O.2 1 0.0000 6 N2 3.0509 -6.4694 -5.0337 N.am 1 0.0000 7 C3 2.5638 -5.8170 -3.8252 C.3 1 0.0000 8 C4 3.3869 -9.9261 -6.8989 C.3 1 0.0000 9 C5 2.8799 -9.2613 -8.1805 C.3 1 0.0000 10 C6 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 11 C7 0.4811 -9.1752 -4.4789 C.ar 1 0.0000 12 C8 -0.8672 -9.5170 -4.6297 C.ar 1 0.0000 13 C9 -1.2307 -10.8376 -4.9092 C.ar 1 0.0000 14 C10 -0.2359 -11.8127 -5.0380 C.ar 1 0.0000 15 C11 1.1115 -11.4812 -4.8910 C.ar 1 0.0000 16 O2 -2.4035 -11.1482 -5.0403 0.3 1 0.0000 17 C12 -3.1267 -9.9408 -4.8493 C.3 1 0.0000 18 O3 3.4766 -11.0301 -4.3093 O.2 1 0.0000 19 O4 2.8522 -9.0405 -3.2950 O.2 1 0.0000 20 H1 5.1342 -8.3992 -6.3656 H 1 0.0000 21 H2 4.9912 -8.9056 -4.6658 H 1 0.0000 22 H3 2.4432 -6.5540 -5.8488 H 1 0.0000 23 H4 1.5363 -5.4864 -3.9789 H 1 0.0000 24 H5 3.1915 -4.9557 -3.5983 H 1 0.0000 25 H6 2.5984 -6.5208 -2.9938 H 1 0.0000 26 H7 2.8157 -10.8359 -6.7120 H 1 0.0000 27 H8 4.4418 -10.1764 -7.0125 H 1 0.0000 28 H9 3.0023 -9.9464 -9.0185 H 1 0.0000 29 H10 3.4511 -8.3516 -8.3674 H 1 0.0000 30 H11 1.8249 -9.0111 -8.0669 H 1 0.0000 31 H12 0.7522 -8.1512 -4.2674 H 1 0.0000 32 H13 -1.6324 -8.7615 -4.5312 H 1 0.0000 33 H14 -0.5159 -12.8339 -5.2537 H 1 0.0000 34 H15 1.8837 -12.2295 -4.9950 H 1 0.0000 35 H16 -4.1934 -10.1364 -4.9504 H 1 0.0000 36 H17 -2.8173 -9.2104 -5.5972 H 1 0.0000 37 H18 -2.9219 -9.5484 -3.8523 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 2 8 1 8 8 9 1 9 1 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 10 15 ar 16 13 16 1 17 16 17 1 18 1 18 2 19 1 19 2 20 3 20 1 21 3 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 11 31 1 32 12 32 1 33 14 33 1 34 15 34 1 35 17 35 1 36 17 36 1 37 17 37 1 @MOLECULE Chembridge-9000929_1_8 37 37 0 0 0 SMALL NO_CHARGES VDW energy = 79.433076 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 3 C1 2.7535 -7.6321 -5.6954 C.3 1 0.0000 4 C2 2.6914 -7.0410 -7.0750 C.2 1 0.0000 5 O1 3.0145 -7.7189 -8.0495 O.2 1 0.0000 6 N2 2.2960 -5.8076 -7.2396 N.am 1 0.0000 7 C3 2.6643 -4.7883 -6.2655 C.3 1 0.0000 8 C4 4.6799 -9.0251 -5.8213 C.3 1 0.0000 9 C5 5.1513 -10.1249 -6.7752 C.3 1 0.0000 10 C6 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 11 C7 0.5769 -10.0061 -3.5352 C.ar 1 0.0000 12 C8 -0.7681 -10.3574 -3.6937 C.ar 1 0.0000 13 C9 -1.2251 -10.8561 -4.9172 C.ar 1 0.0000 14 C10 -0.3274 -10.9993 -5.9805 C.ar 1 0.0000 15 C11 1.0155 -10.6502 -5.8326 C.ar 1 0.0000 16 O2 -2.3953 -11.1682 -5.0664 0.3 1 0.0000 17 C12 -3.0094 -10.9004 -3.8141 C.3 1 0.0000 18 O3 3.4766 -11.0301 -4.3093 O.2 1 0.0000 19 O4 2.8522 -9.0405 -3.2950 O.2 1 0.0000 20 H1 3.4415 -7.0501 -5.0819 H 1 0.0000 21 H2 1.7612 -7.6121 -5.2467 H 1 0.0000 22 H3 1.7294 -5.5581 -8.0505 H 1 0.0000 23 H4 2.2474 -3.8276 -6.5686 H 1 0.0000 24 H5 3.7500 -4.7115 -6.2120 H 1 0.0000 25 H6 2.2708 -5.0625 -5.2869 H 1 0.0000 26 H7 5.0722 -9.2188 -4.8226 H 1 0.0000 27 H8 5.0427 -8.0592 -6.1732 H 1 0.0000 28 H9 6.2400 -10.1360 -6.8078 H 1 0.0000 29 H10 4.7590 -9.9312 -7.7739 H 1 0.0000 30 H11 4.7885 -11.0908 -6.4233 H 1 0.0000 31 H12 0.9194 -9.6177 -2.5874 H 1 0.0000 32 H13 -1.4587 -10.2440 -2.8713 H 1 0.0000 33 H14 -0.6796 -11.3850 -6.9264 H 1 0.0000 34 H15 1.7114 -10.7538 -6.6524 H 1 0.0000 35 H16 -4.0668 -11.1567 -3.8659 H 1 0.0000 36 H17 -2.9020 -9.8420 -3.5762 H 1 0.0000 37 H18 -2.5282 -11.4975 -3.0383 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 2 8 1 8 8 9 1 9 1 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 10 15 ar 16 13 16 1 17 16 17 1 18 1 18 2 19 1 19 2 20 3 20 1 21 3 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 11 31 1 32 12 32 1 33 14 33 1 34 15 34 1 35 17 35 1 36 17 36 1 37 17 37 1 @MOLECULE Chembridge-9000929_1_9 37 37 0 0 0 SMALL NO_CHARGES VDW energy = 79.541732 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 3 C1 4.4111 -8.2396 -5.4297 C.3 1 0.0000 4 C2 4.0098 -6.8424 -5.0514 C.2 1 0.0000 5 O1 2.8236 -6.5167 -5.0709 O.2 1 0.0000 6 N2 4.9200 -5.9733 -4.7034 N.am 1 0.0000 7 C3 4.5986 -4.9273 -3.7411 C.3 1 0.0000 8 C4 3.5458 -9.9445 -6.8482 C.3 1 0.0000 9 C5 3.3325 -9.2641 -8.2021 C.3 1 0.0000 10 C6 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 11 C7 0.4724 -9.2204 -4.3116 C.ar 1 0.0000 12 C8 -0.8755 -9.5639 -4.4627 C.ar 1 0.0000 13 C9 -1.2300 -10.8404 -4.9090 C.ar 1 0.0000 14 C10 -0.2267 -11.7695 -5.2041 C.ar 1 0.0000 15 C11 1.1203 -11.4358 -5.0580 C.ar 1 0.0000 16 O2 -2.4023 -11.1523 -5.0421 0.3 1 0.0000 17 C12 -3.1352 -9.9964 -4.6627 C.3 1 0.0000 18 O3 3.4766 -11.0301 -4.3093 O.2 1 0.0000 19 O4 2.8522 -9.0405 -3.2950 O.2 1 0.0000 20 H1 5.0840 -8.2044 -6.2867 H 1 0.0000 21 H2 4.9180 -8.7121 -4.5893 H 1 0.0000 22 H3 5.8562 -6.0275 -5.1052 H 1 0.0000 23 H4 5.4765 -4.3025 -3.5758 H 1 0.0000 24 H5 4.2941 -5.3812 -2.7984 H 1 0.0000 25 H6 3.7848 -4.3150 -4.1291 H 1 0.0000 26 H7 2.8981 -10.8186 -6.7757 H 1 0.0000 27 H8 4.5868 -10.2552 -6.7578 H 1 0.0000 28 H9 3.5735 -9.9628 -9.0022 H 1 0.0000 29 H10 3.9802 -8.3900 -8.2746 H 1 0.0000 30 H11 2.2915 -8.9534 -8.2924 H 1 0.0000 31 H12 0.7362 -8.2302 -3.9703 H 1 0.0000 32 H13 -1.6474 -8.8437 -4.2356 H 1 0.0000 33 H14 -0.4998 -12.7567 -5.5487 H 1 0.0000 34 H15 1.8988 -12.1480 -5.2899 H 1 0.0000 35 H16 -4.2020 -10.1965 -4.7539 H 1 0.0000 36 H17 -2.8632 -9.1647 -5.3128 H 1 0.0000 37 H18 -2.9004 -9.7405 -3.6286 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 2 8 1 8 8 9 1 9 1 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 10 15 ar 16 13 16 1 17 16 17 1 18 1 18 2 19 1 19 2 20 3 20 1 21 3 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 11 31 1 32 12 32 1 33 14 33 1 34 15 34 1 35 17 35 1 36 17 36 1 37 17 37 1 @MOLECULE Chembridge-9000929_1_10 37 37 0 0 0 SMALL NO_CHARGES VDW energy = 79.956895 @ATOM 1 S1 2.7040 -9.8475 -4.4540 S.o2 1 0.0000 2 N1 3.2230 -9.0100 -5.7770 N.3 1 0.0000 3 C1 2.8768 -7.6016 -5.6278 C.3 1 0.0000 4 C2 2.7698 -6.9652 -6.9842 C.2 1 0.0000 5 O1 2.9676 -7.6367 -7.9959 O.2 1 0.0000 6 N2 2.4682 -5.6991 -7.0893 N.am 1 0.0000 7 C3 2.9327 -4.9324 -8.2381 C.3 1 0.0000 8 C4 4.6691 -9.1444 -5.9010 C.3 1 0.0000 9 C5 4.9958 -10.2106 -6.9489 C.3 1 0.0000 10 C6 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 11 C7 0.5686 -9.9668 -3.5487 C.ar 1 0.0000 12 C8 -0.7765 -10.3179 -3.7067 C.ar 1 0.0000 13 C9 -1.2252 -10.8557 -4.9166 C.ar 1 0.0000 14 C10 -0.3193 -11.0380 -5.9668 C.ar 1 0.0000 15 C11 1.0238 -10.6895 -5.8192 C.ar 1 0.0000 16 O2 -2.3955 -11.1680 -5.0653 0.3 1 0.0000 17 C12 -3.0190 -10.8559 -3.8280 C.3 1 0.0000 18 O3 3.4766 -11.0301 -4.3093 O.2 1 0.0000 19 O4 2.8522 -9.0405 -3.2950 O.2 1 0.0000 20 H1 3.6513 -7.0968 -5.0501 H 1 0.0000 21 H2 1.9227 -7.5147 -5.1095 H 1 0.0000 22 H3 1.9070 -5.2473 -6.3669 H 1 0.0000 23 H4 2.5851 -3.9026 -8.1532 H 1 0.0000 24 H5 2.5386 -5.3736 -9.1533 H 1 0.0000 25 H6 4.0220 -4.9468 -8.2676 H 1 0.0000 26 H7 5.0908 -9.4396 -4.9398 H 1 0.0000 27 H8 5.0977 -8.1902 -6.2081 H 1 0.0000 28 H9 6.0765 -10.3109 -7.0410 H 1 0.0000 29 H10 4.5742 -9.9154 -7.9101 H 1 0.0000 30 H11 4.5673 -11.1648 -6.6418 H 1 0.0000 31 H12 0.9048 -9.5480 -2.6115 H 1 0.0000 32 H13 -1.4735 -10.1743 -2.8945 H 1 0.0000 33 H14 -0.6651 -11.4540 -6.9023 H 1 0.0000 34 H15 1.7261 -10.8233 -6.6291 H 1 0.0000 35 H16 -4.0770 -11.1097 -3.8801 H 1 0.0000 36 H17 -2.9091 -9.7905 -3.6249 H 1 0.0000 37 H18 -2.5468 -11.4284 -3.0285 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 2 8 1 8 8 9 1 9 1 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 10 15 ar 16 13 16 1 17 16 17 1 18 1 18 2 19 1 19 2 20 3 20 1 21 3 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 11 31 1 32 12 32 1 33 14 33 1 34 15 34 1 35 17 35 1 36 17 36 1 37 17 37 1 @MOLECULE Ambinter-7015410151_1_1 58 61 0 0 0 SMALL NO_CHARGES VDW energy = -8.043054 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 5 C4 2.6699 -1.8669 -0.0634 C.2 1 0.0000 6 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 7 C5 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C6 5.3475 0.8064 0.5210 C.ar 1 0.0000 9 C7 4.7432 1.8415 -0.2112 C.ar 1 0.0000 10 C8 3.5180 1.6403 -0.8513 C.ar 1 0.0000 11 O2 0.9566 0.5404 -2.1391 O.2 1 0.0000 12 C9 0.1980 -2.1930 -0.8100 C.3 1 0.0000 13 C10 0.3463 -3.2872 -1.8282 C.2 1 0.0000 14 O3 0.7510 -3.0229 -2.9601 0.3 1 0.0000 15 C11 1.4472 -4.1866 -3.3815 C.3 1 0.0000 16 C12 2.2125 -3.8841 -4.6379 C.2 1 0.0000 17 N2 2.1605 -2.6897 -5.1621 N.am 1 0.0000 18 C13 1.9705 -2.5321 -6.5996 C.ar 1 0.0000 19 C14 2.6431 -1.5132 -7.3284 C.ar 1 0.0000 20 C15 2.4512 -1.3561 -8.7048 C.ar 1 0.0000 21 C16 1.5882 -2.2096 -9.3971 C.ar 1 0.0000 22 C17 0.9209 -3.2245 -8.7040 C.ar 1 0.0000 23 C18 1.1058 -3.3911 -7.3308 C.ar 1 0.0000 24 C19 1.3715 -2.0497 -10.8647 C.3 1 0.0000 25 C20 3.5686 -0.5980 -6.6009 C.3 1 0.0000 26 O4 2.8866 -4.7621 -5.1737 O.2 1 0.0000 27 O5 0.0616 -4.4471 -1.5318 O.2 1 0.0000 28 C21 -0.0941 -2.8084 0.5599 C.3 1 0.0000 29 C22 -0.2465 -1.6937 1.5982 C.ar 1 0.0000 30 C23 -1.0687 -0.5608 1.3515 C.ar 1 0.0000 31 C24 -1.1978 0.4630 2.2962 C.ar 1 0.0000 32 C25 -0.5179 0.3875 3.5138 C.ar 1 0.0000 33 C26 0.2935 -0.7221 3.7814 C.ar 1 0.0000 34 C27 0.4270 -1.7489 2.8469 C.ar 1 0.0000 35 H1 5.2148 -1.2299 1.1901 H 1 0.0000 36 H2 6.2961 0.9784 1.0077 H 1 0.0000 37 H3 5.2312 2.8025 -0.2797 H 1 0.0000 38 H4 3.0350 2.4180 -1.4243 H 1 0.0000 39 H5 -0.6255 -1.5388 -1.0975 H 1 0.0000 40 H6 0.7337 -4.9868 -3.5746 H 1 0.0000 41 H7 2.1410 -4.4993 -2.5993 H 1 0.0000 42 H8 2.2526 -1.8669 -4.5664 H 1 0.0000 43 H9 2.9696 -0.5731 -9.2374 H 1 0.0000 44 H10 0.2549 -3.8875 -9.2382 H 1 0.0000 45 H11 0.5829 -4.1850 -6.8197 H 1 0.0000 46 H12 0.6686 -2.8067 -11.2126 H 1 0.0000 47 H13 2.3195 -2.1675 -11.3882 H 1 0.0000 48 H14 0.9655 -1.0581 -11.0662 H 1 0.0000 49 H15 3.9976 0.1177 -7.3030 H 1 0.0000 50 H16 4.3690 -1.1791 -6.1433 H 1 0.0000 51 H17 3.0186 -0.0633 -5.8264 H 1 0.0000 52 H18 0.7289 -3.4625 0.8471 H 1 0.0000 53 H19 -1.0171 -3.3867 0.5092 H 1 0.0000 54 H20 -1.6026 -0.4939 0.4142 H 1 0.0000 55 H21 -1.8248 1.3173 2.0856 H 1 0.0000 56 H22 -0.6098 1.1728 4.2494 H 1 0.0000 57 H23 0.8205 -0.7829 4.7231 H 1 0.0000 58 H24 1.0538 -2.5987 3.0809 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 3 10 ar 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 21 24 1 27 19 25 1 28 16 26 2 29 13 27 2 30 12 28 1 31 28 29 1 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 33 34 ar 37 29 34 ar 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 12 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 20 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 28 52 1 56 28 53 1 57 30 54 1 58 31 55 1 59 32 56 1 60 33 57 1 61 34 58 1 @MOLECULE Ambinter-7015410151_1_2 58 61 0 0 0 SMALL NO_CHARGES VDW energy = -3.634574 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 5 C4 2.6699 -1.8669 -0.0634 C.2 1 0.0000 6 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 7 C5 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C6 5.3475 0.8064 0.5210 C.ar 1 0.0000 9 C7 4.7432 1.8415 -0.2112 C.ar 1 0.0000 10 C8 3.5180 1.6403 -0.8513 C.ar 1 0.0000 11 O2 0.9566 0.5404 -2.1391 O.2 1 0.0000 12 C9 0.1980 -2.1930 -0.8100 C.3 1 0.0000 13 C10 0.5212 -3.6292 -1.1081 C.2 1 0.0000 14 O3 1.1006 -3.9248 -2.1530 0.3 1 0.0000 15 C11 0.2636 -4.8877 -2.7765 C.3 1 0.0000 16 C12 0.8319 -5.2502 -4.1187 C.2 1 0.0000 17 N2 1.9366 -4.6909 -4.5323 N.am 1 0.0000 18 C13 1.9728 -4.0173 -5.8254 C.ar 1 0.0000 19 C14 3.1763 -3.9198 -6.5764 C.ar 1 0.0000 20 C15 3.2121 -3.2637 -7.8110 C.ar 1 0.0000 21 C16 2.0519 -2.6890 -8.3365 C.ar 1 0.0000 22 C17 0.8539 -2.7782 -7.6205 C.ar 1 0.0000 23 C18 0.8065 -3.4314 -6.3881 C.ar 1 0.0000 24 C19 2.0778 -1.9825 -9.6505 C.3 1 0.0000 25 C20 4.4202 -4.5318 -6.0270 C.3 1 0.0000 26 O4 0.2555 -6.0725 -4.8287 O.2 1 0.0000 27 O5 0.2053 -4.5103 -0.3092 O.2 1 0.0000 28 C21 -0.5337 -2.1035 0.5306 C.3 1 0.0000 29 C22 -1.2098 -0.7353 0.6527 C.ar 1 0.0000 30 C23 -1.3484 -0.0885 1.9108 C.ar 1 0.0000 31 C24 -1.9770 1.1563 2.0226 C.ar 1 0.0000 32 C25 -2.4809 1.7953 0.8876 C.ar 1 0.0000 33 C26 -2.3507 1.1798 -0.3636 C.ar 1 0.0000 34 C27 -1.7237 -0.0601 -0.4857 C.ar 1 0.0000 35 H1 5.2148 -1.2299 1.1901 H 1 0.0000 36 H2 6.2961 0.9784 1.0077 H 1 0.0000 37 H3 5.2312 2.8025 -0.2797 H 1 0.0000 38 H4 3.0350 2.4180 -1.4243 H 1 0.0000 39 H5 -0.4392 -1.7930 -1.5992 H 1 0.0000 40 H6 -0.7351 -4.4720 -2.9053 H 1 0.0000 41 H7 0.2077 -5.7809 -2.1519 H 1 0.0000 42 H8 2.7740 -4.7249 -3.9510 H 1 0.0000 43 H9 4.1379 -3.1986 -8.3624 H 1 0.0000 44 H10 -0.0452 -2.3365 -8.0266 H 1 0.0000 45 H11 -0.1314 -3.4908 -5.8574 H 1 0.0000 46 H12 1.0804 -1.6079 -9.8812 H 1 0.0000 47 H13 2.3944 -2.6742 -10.4302 H 1 0.0000 48 H14 2.7763 -1.1468 -9.6001 H 1 0.0000 49 H15 5.2434 -4.3677 -6.7231 H 1 0.0000 50 H16 4.2693 -5.6025 -5.8920 H 1 0.0000 51 H17 4.6585 -4.0738 -5.0669 H 1 0.0000 52 H18 0.1811 -2.2295 1.3436 H 1 0.0000 53 H19 -1.2887 -2.8883 0.5857 H 1 0.0000 54 H20 -0.9585 -0.5721 2.7952 H 1 0.0000 55 H21 -2.0753 1.6275 2.9899 H 1 0.0000 56 H22 -2.9687 2.7558 0.9631 H 1 0.0000 57 H23 -2.7396 1.6725 -1.2434 H 1 0.0000 58 H24 -1.6293 -0.5108 -1.4643 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 3 10 ar 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 21 24 1 27 19 25 1 28 16 26 2 29 13 27 2 30 12 28 1 31 28 29 1 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 33 34 ar 37 29 34 ar 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 12 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 20 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 28 52 1 56 28 53 1 57 30 54 1 58 31 55 1 59 32 56 1 60 33 57 1 61 34 58 1 @MOLECULE Ambinter-7015410151_1_3 58 61 0 0 0 SMALL NO_CHARGES VDW energy = -3.383668 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 5 C4 2.6699 -1.8669 -0.0634 C.2 1 0.0000 6 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 7 C5 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C6 5.3475 0.8064 0.5210 C.ar 1 0.0000 9 C7 4.7432 1.8415 -0.2112 C.ar 1 0.0000 10 C8 3.5180 1.6403 -0.8513 C.ar 1 0.0000 11 O2 0.9566 0.5404 -2.1391 O.2 1 0.0000 12 C9 0.1980 -2.1930 -0.8100 C.3 1 0.0000 13 C10 -0.8075 -1.6150 0.1443 C.2 1 0.0000 14 O3 -1.9938 -1.9303 0.0530 0.3 1 0.0000 15 C11 -2.6082 -1.3857 1.2115 C.3 1 0.0000 16 C12 -4.0319 -1.8573 1.2913 C.2 1 0.0000 17 N2 -4.5102 -2.6474 0.3688 N.am 1 0.0000 18 C13 -3.9859 -4.0007 0.2244 C.ar 1 0.0000 19 C14 -4.0407 -4.6875 -1.0194 C.ar 1 0.0000 20 C15 -3.5478 -5.9895 -1.1536 C.ar 1 0.0000 21 C16 -2.9828 -6.6447 -0.0564 C.ar 1 0.0000 22 C17 -2.9103 -5.9875 1.1759 C.ar 1 0.0000 23 C18 -3.3981 -4.6880 1.3209 C.ar 1 0.0000 24 C19 -2.4574 -8.0353 -0.1855 C.3 1 0.0000 25 C20 -4.6389 -3.9974 -2.1981 C.3 1 0.0000 26 O4 -4.7474 -1.4977 2.2247 O.2 1 0.0000 27 O5 -0.4462 -0.8250 1.0160 O.2 1 0.0000 28 C21 -0.3612 -2.1392 -2.2331 C.3 1 0.0000 29 C22 0.6415 -2.7745 -3.1998 C.ar 1 0.0000 30 C23 1.4852 -3.8437 -2.7932 C.ar 1 0.0000 31 C24 2.4094 -4.4156 -3.6740 C.ar 1 0.0000 32 C25 2.5179 -3.9447 -4.9843 C.ar 1 0.0000 33 C26 1.6930 -2.8958 -5.4093 C.ar 1 0.0000 34 C27 0.7670 -2.3205 -4.5393 C.ar 1 0.0000 35 H1 5.2148 -1.2299 1.1901 H 1 0.0000 36 H2 6.2961 0.9784 1.0077 H 1 0.0000 37 H3 5.2312 2.8025 -0.2797 H 1 0.0000 38 H4 3.0350 2.4180 -1.4243 H 1 0.0000 39 H5 0.4020 -3.2292 -0.5387 H 1 0.0000 40 H6 -2.5885 -0.2979 1.1559 H 1 0.0000 41 H7 -2.0659 -1.7139 2.0999 H 1 0.0000 42 H8 -5.2507 -2.3182 -0.2507 H 1 0.0000 43 H9 -3.6030 -6.4933 -2.1068 H 1 0.0000 44 H10 -2.4713 -6.4918 2.0252 H 1 0.0000 45 H11 -3.3261 -4.2008 2.2812 H 1 0.0000 46 H12 -2.0616 -8.3647 0.7754 H 1 0.0000 47 H13 -1.6635 -8.0575 -0.9311 H 1 0.0000 48 H14 -3.2639 -8.7015 -0.4930 H 1 0.0000 49 H15 -4.6015 -4.6593 -3.0639 H 1 0.0000 50 H16 -4.0749 -3.0899 -2.4126 H 1 0.0000 51 H17 -5.6756 -3.7390 -1.9819 H 1 0.0000 52 H18 -0.5321 -1.1009 -2.5170 H 1 0.0000 53 H19 -1.3031 -2.6868 -2.2743 H 1 0.0000 54 H20 1.4069 -4.2187 -1.7825 H 1 0.0000 55 H21 3.0440 -5.2246 -3.3420 H 1 0.0000 56 H22 3.2288 -4.3784 -5.6720 H 1 0.0000 57 H23 1.7749 -2.5299 -6.4229 H 1 0.0000 58 H24 0.1364 -1.5167 -4.8943 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 3 10 ar 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 21 24 1 27 19 25 1 28 16 26 2 29 13 27 2 30 12 28 1 31 28 29 1 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 33 34 ar 37 29 34 ar 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 12 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 20 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 28 52 1 56 28 53 1 57 30 54 1 58 31 55 1 59 32 56 1 60 33 57 1 61 34 58 1 @MOLECULE Ambinter-7015410151_1_4 58 61 0 0 0 SMALL NO_CHARGES VDW energy = -2.995842 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 5 C4 2.6699 -1.8669 -0.0634 C.2 1 0.0000 6 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 7 C5 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C6 5.3475 0.8064 0.5210 C.ar 1 0.0000 9 C7 4.7432 1.8415 -0.2112 C.ar 1 0.0000 10 C8 3.5180 1.6403 -0.8513 C.ar 1 0.0000 11 O2 0.9566 0.5404 -2.1391 O.2 1 0.0000 12 C9 0.1980 -2.1930 -0.8100 C.3 1 0.0000 13 C10 -0.7990 -1.6300 0.1620 C.2 1 0.0000 14 O3 -0.8975 -0.4114 0.3052 0.3 1 0.0000 15 C11 -0.9084 -0.2070 1.7103 C.3 1 0.0000 16 C12 -0.6580 1.2439 2.0067 C.2 1 0.0000 17 N2 -0.4731 2.0874 1.0277 N.am 1 0.0000 18 C13 0.4420 3.2106 1.1962 C.ar 1 0.0000 19 C14 0.3015 4.4016 0.4322 C.ar 1 0.0000 20 C15 1.1866 5.4734 0.5867 C.ar 1 0.0000 21 C16 2.2342 5.3939 1.5079 C.ar 1 0.0000 22 C17 2.3888 4.2361 2.2768 C.ar 1 0.0000 23 C18 1.5110 3.1609 2.1316 C.ar 1 0.0000 24 C19 3.1878 6.5287 1.6791 C.3 1 0.0000 25 C20 -0.8144 4.4990 -0.5520 C.3 1 0.0000 26 O4 -0.6252 1.6368 3.1716 O.2 1 0.0000 27 O5 -1.5160 -2.3863 0.8165 O.2 1 0.0000 28 C21 -0.3744 -2.1186 -2.2269 C.3 1 0.0000 29 C22 0.5611 -2.8487 -3.1942 C.ar 1 0.0000 30 C23 0.4514 -2.6763 -4.6008 C.ar 1 0.0000 31 C24 1.2991 -3.3531 -5.4842 C.ar 1 0.0000 32 C25 2.2821 -4.2161 -4.9950 C.ar 1 0.0000 33 C26 2.4127 -4.3974 -3.6124 C.ar 1 0.0000 34 C27 1.5738 -3.7255 -2.7236 C.ar 1 0.0000 35 H1 5.2148 -1.2299 1.1901 H 1 0.0000 36 H2 6.2961 0.9784 1.0077 H 1 0.0000 37 H3 5.2312 2.8025 -0.2797 H 1 0.0000 38 H4 3.0350 2.4180 -1.4243 H 1 0.0000 39 H5 0.4053 -3.2329 -0.5560 H 1 0.0000 40 H6 -0.1285 -0.8118 2.1715 H 1 0.0000 41 H7 -1.8800 -0.4981 2.1132 H 1 0.0000 42 H8 -0.9684 1.9608 0.1451 H 1 0.0000 43 H9 1.0632 6.3668 -0.0066 H 1 0.0000 44 H10 3.1971 4.1736 2.9918 H 1 0.0000 45 H11 1.6488 2.2804 2.7403 H 1 0.0000 46 H12 3.9259 6.2714 2.4388 H 1 0.0000 47 H13 2.6428 7.4191 1.9903 H 1 0.0000 48 H14 3.6939 6.7241 0.7333 H 1 0.0000 49 H15 -0.7775 5.4697 -1.0476 H 1 0.0000 50 H16 -1.7668 4.3946 -0.0329 H 1 0.0000 51 H17 -0.7159 3.7072 -1.2946 H 1 0.0000 52 H18 -0.4655 -1.0750 -2.5274 H 1 0.0000 53 H19 -1.3576 -2.5896 -2.2468 H 1 0.0000 54 H20 -0.3032 -2.0077 -4.9903 H 1 0.0000 55 H21 1.1948 -3.2104 -6.5501 H 1 0.0000 56 H22 2.9409 -4.7442 -5.6683 H 1 0.0000 57 H23 3.1729 -5.0645 -3.2314 H 1 0.0000 58 H24 1.7001 -3.8770 -1.6601 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 3 10 ar 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 21 24 1 27 19 25 1 28 16 26 2 29 13 27 2 30 12 28 1 31 28 29 1 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 33 34 ar 37 29 34 ar 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 12 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 20 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 28 52 1 56 28 53 1 57 30 54 1 58 31 55 1 59 32 56 1 60 33 57 1 61 34 58 1 @MOLECULE Ambinter-7015410151_1_5 58 61 0 0 0 SMALL NO_CHARGES VDW energy = -2.801770 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 5 C4 2.6699 -1.8669 -0.0634 C.2 1 0.0000 6 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 7 C5 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C6 5.3475 0.8064 0.5210 C.ar 1 0.0000 9 C7 4.7432 1.8415 -0.2112 C.ar 1 0.0000 10 C8 3.5180 1.6403 -0.8513 C.ar 1 0.0000 11 O2 0.9566 0.5404 -2.1391 O.2 1 0.0000 12 C9 0.1980 -2.1930 -0.8100 C.3 1 0.0000 13 C10 -0.8239 -1.5856 0.1081 C.2 1 0.0000 14 O3 -1.9999 -1.9428 0.0411 0.3 1 0.0000 15 C11 -2.7538 -0.7448 0.1532 C.3 1 0.0000 16 C12 -4.1569 -0.9903 -0.3230 C.2 1 0.0000 17 N2 -5.0302 -0.0201 -0.3084 N.am 1 0.0000 18 C13 -6.4015 -0.2799 0.1146 C.ar 1 0.0000 19 C14 -7.5055 0.3482 -0.5246 C.ar 1 0.0000 20 C15 -8.8194 0.1068 -0.1104 C.ar 1 0.0000 21 C16 -9.0740 -0.7688 0.9484 C.ar 1 0.0000 22 C17 -8.0055 -1.4048 1.5882 C.ar 1 0.0000 23 C18 -6.6906 -1.1722 1.1826 C.ar 1 0.0000 24 C19 -10.4709 -1.0314 1.4026 C.3 1 0.0000 25 C20 -7.2463 1.2824 -1.6574 C.3 1 0.0000 26 O4 -4.4835 -2.1058 -0.7250 O.2 1 0.0000 27 O5 -0.4863 -0.7300 0.9256 O.2 1 0.0000 28 C21 -0.3347 -2.1805 -2.2442 C.3 1 0.0000 29 C22 0.7159 -2.7777 -3.1841 C.ar 1 0.0000 30 C23 1.5868 -3.8160 -2.7554 C.ar 1 0.0000 31 C24 2.5544 -4.3527 -3.6115 C.ar 1 0.0000 32 C25 2.6805 -3.8764 -4.9183 C.ar 1 0.0000 33 C26 1.8296 -2.8576 -5.3648 C.ar 1 0.0000 34 C27 0.8604 -2.3176 -4.5195 C.ar 1 0.0000 35 H1 5.2148 -1.2299 1.1901 H 1 0.0000 36 H2 6.2961 0.9784 1.0077 H 1 0.0000 37 H3 5.2312 2.8025 -0.2797 H 1 0.0000 38 H4 3.0350 2.4180 -1.4243 H 1 0.0000 39 H5 0.3950 -3.2210 -0.5045 H 1 0.0000 40 H6 -2.2941 0.0322 -0.4564 H 1 0.0000 41 H7 -2.7747 -0.4237 1.1961 H 1 0.0000 42 H8 -4.7532 0.9196 -0.5927 H 1 0.0000 43 H9 -9.6423 0.5976 -0.6079 H 1 0.0000 44 H10 -8.2006 -2.0845 2.4058 H 1 0.0000 45 H11 -5.8838 -1.6790 1.6895 H 1 0.0000 46 H12 -10.4560 -1.7368 2.2335 H 1 0.0000 47 H13 -11.0486 -1.4520 0.5804 H 1 0.0000 48 H14 -10.9288 -0.0971 1.7284 H 1 0.0000 49 H15 -8.1939 1.6726 -2.0302 H 1 0.0000 50 H16 -6.7351 0.7491 -2.4585 H 1 0.0000 51 H17 -6.6227 2.1079 -1.3140 H 1 0.0000 52 H18 -0.5487 -1.1546 -2.5431 H 1 0.0000 53 H19 -1.2488 -2.7726 -2.2974 H 1 0.0000 54 H20 1.4953 -4.1949 -1.7474 H 1 0.0000 55 H21 3.2089 -5.1385 -3.2629 H 1 0.0000 56 H22 3.4248 -4.2831 -5.5869 H 1 0.0000 57 H23 1.9251 -2.4876 -6.3757 H 1 0.0000 58 H24 0.2106 -1.5369 -4.8909 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 3 10 ar 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 21 24 1 27 19 25 1 28 16 26 2 29 13 27 2 30 12 28 1 31 28 29 1 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 33 34 ar 37 29 34 ar 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 12 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 20 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 28 52 1 56 28 53 1 57 30 54 1 58 31 55 1 59 32 56 1 60 33 57 1 61 34 58 1 @MOLECULE Ambinter-7015410151_1_6 58 61 0 0 0 SMALL NO_CHARGES VDW energy = -2.559491 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 5 C4 2.6699 -1.8669 -0.0634 C.2 1 0.0000 6 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 7 C5 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C6 5.3475 0.8064 0.5210 C.ar 1 0.0000 9 C7 4.7432 1.8415 -0.2112 C.ar 1 0.0000 10 C8 3.5180 1.6403 -0.8513 C.ar 1 0.0000 11 O2 0.9566 0.5404 -2.1391 O.2 1 0.0000 12 C9 0.1980 -2.1930 -0.8100 C.3 1 0.0000 13 C10 0.3711 -3.3316 -1.7742 C.2 1 0.0000 14 O3 1.2811 -4.1438 -1.6093 0.3 1 0.0000 15 C11 0.6698 -5.4159 -1.7654 C.3 1 0.0000 16 C12 1.6494 -6.4910 -1.3911 C.2 1 0.0000 17 N2 2.8520 -6.1698 -0.9974 N.am 1 0.0000 18 C13 3.9876 -7.0077 -1.3652 C.ar 1 0.0000 19 C14 5.2761 -6.7982 -0.8014 C.ar 1 0.0000 20 C15 6.3668 -7.5953 -1.1636 C.ar 1 0.0000 21 C16 6.2073 -8.6259 -2.0935 C.ar 1 0.0000 22 C17 4.9482 -8.8569 -2.6565 C.ar 1 0.0000 23 C18 3.8527 -8.0684 -2.3016 C.ar 1 0.0000 24 C19 7.3639 -9.4804 -2.4916 C.3 1 0.0000 25 C20 5.4578 -5.7031 0.1942 C.3 1 0.0000 26 O4 1.3194 -7.6739 -1.4574 O.2 1 0.0000 27 O5 -0.3951 -3.4515 -2.7296 O.2 1 0.0000 28 C21 -0.1338 -2.7465 0.5772 C.3 1 0.0000 29 C22 -1.5029 -3.4305 0.5397 C.ar 1 0.0000 30 C23 -1.8289 -4.4825 1.4382 C.ar 1 0.0000 31 C24 -3.0761 -5.1148 1.3951 C.ar 1 0.0000 32 C25 -4.0356 -4.7165 0.4617 C.ar 1 0.0000 33 C26 -3.7391 -3.6782 -0.4301 C.ar 1 0.0000 34 C27 -2.4993 -3.0402 -0.3935 C.ar 1 0.0000 35 H1 5.2148 -1.2299 1.1901 H 1 0.0000 36 H2 6.2961 0.9784 1.0077 H 1 0.0000 37 H3 5.2312 2.8025 -0.2797 H 1 0.0000 38 H4 3.0350 2.4180 -1.4243 H 1 0.0000 39 H5 -0.6153 -1.5507 -1.1490 H 1 0.0000 40 H6 0.3648 -5.5477 -2.8029 H 1 0.0000 41 H7 -0.2065 -5.4809 -1.1180 H 1 0.0000 42 H8 2.9971 -5.3328 -0.4327 H 1 0.0000 43 H9 7.3370 -7.4160 -0.7255 H 1 0.0000 44 H10 4.8222 -9.6554 -3.3742 H 1 0.0000 45 H11 2.8904 -8.2700 -2.7467 H 1 0.0000 46 H12 7.0348 -10.2200 -3.2216 H 1 0.0000 47 H13 7.7605 -9.9893 -1.6138 H 1 0.0000 48 H14 8.1418 -8.8567 -2.9328 H 1 0.0000 49 H15 6.4971 -5.6808 0.5236 H 1 0.0000 50 H16 4.8106 -5.8814 1.0526 H 1 0.0000 51 H17 5.2004 -4.7478 -0.2635 H 1 0.0000 52 H18 -0.1551 -1.9298 1.2984 H 1 0.0000 53 H19 0.6266 -3.4708 0.8708 H 1 0.0000 54 H20 -1.0953 -4.7961 2.1673 H 1 0.0000 55 H21 -3.3007 -5.9155 2.0849 H 1 0.0000 56 H22 -5.0011 -5.1987 0.4193 H 1 0.0000 57 H23 -4.4801 -3.3681 -1.1531 H 1 0.0000 58 H24 -2.2978 -2.2361 -1.0882 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 3 10 ar 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 21 24 1 27 19 25 1 28 16 26 2 29 13 27 2 30 12 28 1 31 28 29 1 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 33 34 ar 37 29 34 ar 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 12 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 20 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 28 52 1 56 28 53 1 57 30 54 1 58 31 55 1 59 32 56 1 60 33 57 1 61 34 58 1 @MOLECULE Ambinter-7015410151_1_7 58 61 0 0 0 SMALL NO_CHARGES VDW energy = -2.556750 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 5 C4 2.6699 -1.8669 -0.0634 C.2 1 0.0000 6 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 7 C5 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C6 5.3475 0.8064 0.5210 C.ar 1 0.0000 9 C7 4.7432 1.8415 -0.2112 C.ar 1 0.0000 10 C8 3.5180 1.6403 -0.8513 C.ar 1 0.0000 11 O2 0.9566 0.5404 -2.1391 O.2 1 0.0000 12 C9 0.1980 -2.1930 -0.8100 C.3 1 0.0000 13 C10 0.4938 -3.5650 -1.3448 C.2 1 0.0000 14 O3 0.9225 -3.6988 -2.4909 0.3 1 0.0000 15 C11 0.4583 -4.9739 -2.9093 C.3 1 0.0000 16 C12 0.6929 -5.1323 -4.3843 C.2 1 0.0000 17 N2 1.2490 -4.1664 -5.0641 N.am 1 0.0000 18 C13 2.0389 -4.4716 -6.2515 C.ar 1 0.0000 19 C14 2.3220 -3.4779 -7.2284 C.ar 1 0.0000 20 C15 3.0699 -3.7749 -8.3723 C.ar 1 0.0000 21 C16 3.5613 -5.0669 -8.5762 C.ar 1 0.0000 22 C17 3.3029 -6.0599 -7.6260 C.ar 1 0.0000 23 C18 2.5586 -5.7746 -6.4805 C.ar 1 0.0000 24 C19 4.3568 -5.3975 -9.7945 C.3 1 0.0000 25 C20 1.8052 -2.0948 -7.0203 C.3 1 0.0000 26 O4 0.3595 -6.1711 -4.9519 O.2 1 0.0000 27 O5 0.3062 -4.5551 -0.6386 O.2 1 0.0000 28 C21 -0.4065 -2.3119 0.5904 C.3 1 0.0000 29 C22 -0.5939 -0.9139 1.1858 C.ar 1 0.0000 30 C23 -1.2448 0.1187 0.4577 C.ar 1 0.0000 31 C24 -1.4048 1.3992 0.9982 C.ar 1 0.0000 32 C25 -0.9272 1.6879 2.2784 C.ar 1 0.0000 33 C26 -0.2875 0.6846 3.0169 C.ar 1 0.0000 34 C27 -0.1250 -0.5956 2.4876 C.ar 1 0.0000 35 H1 5.2148 -1.2299 1.1901 H 1 0.0000 36 H2 6.2961 0.9784 1.0077 H 1 0.0000 37 H3 5.2312 2.8025 -0.2797 H 1 0.0000 38 H4 3.0350 2.4180 -1.4243 H 1 0.0000 39 H5 -0.5100 -1.6910 -1.4700 H 1 0.0000 40 H6 -0.6073 -5.0594 -2.6998 H 1 0.0000 41 H7 0.9985 -5.7534 -2.3693 H 1 0.0000 42 H8 1.1309 -3.1985 -4.7647 H 1 0.0000 43 H9 3.2698 -3.0055 -9.1028 H 1 0.0000 44 H10 3.6843 -7.0595 -7.7807 H 1 0.0000 45 H11 2.3770 -6.5572 -5.7599 H 1 0.0000 46 H12 4.6445 -6.4486 -9.7662 H 1 0.0000 47 H13 5.2520 -4.7775 -9.8248 H 1 0.0000 48 H14 3.7544 -5.2104 -10.6838 H 1 0.0000 49 H15 2.1105 -1.4638 -7.8556 H 1 0.0000 50 H16 2.2128 -1.6902 -6.0942 H 1 0.0000 51 H17 0.7171 -2.1173 -6.9599 H 1 0.0000 52 H18 0.2623 -2.8913 1.2266 H 1 0.0000 53 H19 -1.3729 -2.8129 0.5277 H 1 0.0000 54 H20 -1.6220 -0.0947 -0.5324 H 1 0.0000 55 H21 -1.8989 2.1703 0.4250 H 1 0.0000 56 H22 -1.0447 2.6733 2.7045 H 1 0.0000 57 H23 0.0828 0.9055 4.0079 H 1 0.0000 58 H24 0.3659 -1.3548 3.0813 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 3 10 ar 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 21 24 1 27 19 25 1 28 16 26 2 29 13 27 2 30 12 28 1 31 28 29 1 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 33 34 ar 37 29 34 ar 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 12 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 20 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 28 52 1 56 28 53 1 57 30 54 1 58 31 55 1 59 32 56 1 60 33 57 1 61 34 58 1 @MOLECULE Ambinter-7015410151_1_8 58 61 0 0 0 SMALL NO_CHARGES VDW energy = -2.287075 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 5 C4 2.6699 -1.8669 -0.0634 C.2 1 0.0000 6 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 7 C5 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C6 5.3475 0.8064 0.5210 C.ar 1 0.0000 9 C7 4.7432 1.8415 -0.2112 C.ar 1 0.0000 10 C8 3.5180 1.6403 -0.8513 C.ar 1 0.0000 11 O2 0.9566 0.5404 -2.1391 O.2 1 0.0000 12 C9 0.1980 -2.1930 -0.8100 C.3 1 0.0000 13 C10 0.3867 -3.3598 -1.7368 C.2 1 0.0000 14 O3 1.2132 -3.2948 -2.6465 0.3 1 0.0000 15 C11 0.7270 -4.1771 -3.6473 C.3 1 0.0000 16 C12 1.3906 -3.8621 -4.9573 C.2 1 0.0000 17 N2 2.2659 -2.8962 -5.0297 N.am 1 0.0000 18 C13 3.1875 -2.8308 -6.1582 C.ar 1 0.0000 19 C14 3.4428 -1.6072 -6.8361 C.ar 1 0.0000 20 C15 4.3182 -1.5482 -7.9253 C.ar 1 0.0000 21 C16 4.9679 -2.7027 -8.3696 C.ar 1 0.0000 22 C17 4.7392 -3.9169 -7.7145 C.ar 1 0.0000 23 C18 3.8687 -3.9872 -6.6261 C.ar 1 0.0000 24 C19 5.9007 -2.6538 -9.5332 C.3 1 0.0000 25 C20 2.7574 -0.3680 -6.3693 C.3 1 0.0000 26 O4 1.1081 -4.5128 -5.9619 O.2 1 0.0000 27 O5 -0.2857 -4.3796 -1.5881 O.2 1 0.0000 28 C21 -0.1604 -2.7048 0.5865 C.3 1 0.0000 29 C22 -0.3051 -1.5185 1.5433 C.ar 1 0.0000 30 C23 -0.0318 -1.6507 2.9319 C.ar 1 0.0000 31 C24 -0.1759 -0.5688 3.8071 C.ar 1 0.0000 32 C25 -0.5907 0.6752 3.3268 C.ar 1 0.0000 33 C26 -0.8603 0.8308 1.9613 C.ar 1 0.0000 34 C27 -0.7175 -0.2411 1.0805 C.ar 1 0.0000 35 H1 5.2148 -1.2299 1.1901 H 1 0.0000 36 H2 6.2961 0.9784 1.0077 H 1 0.0000 37 H3 5.2312 2.8025 -0.2797 H 1 0.0000 38 H4 3.0350 2.4180 -1.4243 H 1 0.0000 39 H5 -0.6077 -1.5599 -1.1828 H 1 0.0000 40 H6 -0.3508 -4.0544 -3.7474 H 1 0.0000 41 H7 0.9507 -5.2073 -3.3647 H 1 0.0000 42 H8 2.3049 -2.1874 -4.2973 H 1 0.0000 43 H9 4.4944 -0.6089 -8.4274 H 1 0.0000 44 H10 5.2429 -4.8107 -8.0551 H 1 0.0000 45 H11 3.7128 -4.9354 -6.1345 H 1 0.0000 46 H12 6.3011 -3.6503 -9.7198 H 1 0.0000 47 H13 6.7196 -1.9692 -9.3154 H 1 0.0000 48 H14 5.3625 -2.3080 -10.4161 H 1 0.0000 49 H15 3.0629 0.4727 -6.9931 H 1 0.0000 50 H16 3.0329 -0.1684 -5.3340 H 1 0.0000 51 H17 1.6776 -0.5000 -6.4396 H 1 0.0000 52 H18 0.6285 -3.3662 0.9443 H 1 0.0000 53 H19 -1.1018 -3.2531 0.5421 H 1 0.0000 54 H20 0.2937 -2.6079 3.3139 H 1 0.0000 55 H21 0.0330 -0.6933 4.8599 H 1 0.0000 56 H22 -0.7061 1.5165 3.9941 H 1 0.0000 57 H23 -1.1811 1.7926 1.5872 H 1 0.0000 58 H24 -0.9247 -0.0929 0.0293 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 3 10 ar 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 21 24 1 27 19 25 1 28 16 26 2 29 13 27 2 30 12 28 1 31 28 29 1 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 33 34 ar 37 29 34 ar 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 12 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 20 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 28 52 1 56 28 53 1 57 30 54 1 58 31 55 1 59 32 56 1 60 33 57 1 61 34 58 1 @MOLECULE Ambinter-7015410151_1_9 58 61 0 0 0 SMALL NO_CHARGES VDW energy = -1.595592 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 5 C4 2.6699 -1.8669 -0.0634 C.2 1 0.0000 6 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 7 C5 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C6 5.3475 0.8064 0.5210 C.ar 1 0.0000 9 C7 4.7432 1.8415 -0.2112 C.ar 1 0.0000 10 C8 3.5180 1.6403 -0.8513 C.ar 1 0.0000 11 O2 0.9566 0.5404 -2.1391 O.2 1 0.0000 12 C9 0.1980 -2.1930 -0.8100 C.3 1 0.0000 13 C10 0.4088 -3.4001 -1.6786 C.2 1 0.0000 14 O3 1.2475 -3.3707 -2.5789 0.3 1 0.0000 15 C11 1.8339 -4.6639 -2.5761 C.3 1 0.0000 16 C12 3.1773 -4.6055 -3.2452 C.2 1 0.0000 17 N2 3.6229 -3.4725 -3.7164 N.am 1 0.0000 18 C13 5.0055 -3.3642 -4.1680 C.ar 1 0.0000 19 C14 5.3453 -2.6472 -5.3480 C.ar 1 0.0000 20 C15 6.6702 -2.5538 -5.7860 C.ar 1 0.0000 21 C16 7.6959 -3.1669 -5.0618 C.ar 1 0.0000 22 C17 7.3881 -3.8714 -3.8936 C.ar 1 0.0000 23 C18 6.0698 -3.9702 -3.4467 C.ar 1 0.0000 24 C19 9.1129 -3.0783 -5.5210 C.3 1 0.0000 25 C20 4.2595 -1.9864 -6.1276 C.3 1 0.0000 26 O4 3.8565 -5.6253 -3.3507 O.2 1 0.0000 27 O5 -0.2578 -4.4175 -1.4917 O.2 1 0.0000 28 C21 -0.2004 -2.6418 0.5973 C.3 1 0.0000 29 C22 -0.5616 -1.4161 1.4407 C.ar 1 0.0000 30 C23 -0.8906 -0.1729 0.8355 C.ar 1 0.0000 31 C24 -1.2089 0.9496 1.6075 C.ar 1 0.0000 32 C25 -1.2139 0.8670 3.0016 C.ar 1 0.0000 33 C26 -0.8985 -0.3492 3.6203 C.ar 1 0.0000 34 C27 -0.5820 -1.4744 2.8592 C.ar 1 0.0000 35 H1 5.2148 -1.2299 1.1901 H 1 0.0000 36 H2 6.2961 0.9784 1.0077 H 1 0.0000 37 H3 5.2312 2.8025 -0.2797 H 1 0.0000 38 H4 3.0350 2.4180 -1.4243 H 1 0.0000 39 H5 -0.5951 -1.5756 -1.2327 H 1 0.0000 40 H6 1.1891 -5.3564 -3.1160 H 1 0.0000 41 H7 1.9546 -5.0069 -1.5471 H 1 0.0000 42 H8 3.0041 -2.6634 -3.7687 H 1 0.0000 43 H9 6.9048 -2.0072 -6.6869 H 1 0.0000 44 H10 8.1805 -4.3443 -3.3306 H 1 0.0000 45 H11 5.8589 -4.5155 -2.5395 H 1 0.0000 46 H12 9.7547 -3.6183 -4.8247 H 1 0.0000 47 H13 9.4188 -2.0335 -5.5601 H 1 0.0000 48 H14 9.2016 -3.5207 -6.5135 H 1 0.0000 49 H15 4.6894 -1.4844 -6.9950 H 1 0.0000 50 H16 3.7555 -1.2528 -5.4988 H 1 0.0000 51 H17 3.5411 -2.7359 -6.4598 H 1 0.0000 52 H18 0.6338 -3.1686 1.0603 H 1 0.0000 53 H19 -1.0617 -3.3076 0.5362 H 1 0.0000 54 H20 -0.8938 -0.0987 -0.2428 H 1 0.0000 55 H21 -1.4515 1.8859 1.1262 H 1 0.0000 56 H22 -1.4571 1.7277 3.6069 H 1 0.0000 57 H23 -0.9020 -0.4157 4.6989 H 1 0.0000 58 H24 -0.3494 -2.4038 3.3611 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 3 10 ar 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 21 24 1 27 19 25 1 28 16 26 2 29 13 27 2 30 12 28 1 31 28 29 1 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 33 34 ar 37 29 34 ar 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 12 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 20 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 28 52 1 56 28 53 1 57 30 54 1 58 31 55 1 59 32 56 1 60 33 57 1 61 34 58 1 @MOLECULE Ambinter-7015410151_1_10 58 61 0 0 0 SMALL NO_CHARGES VDW energy = -1.184211 @ATOM 1 N1 1.4237 -1.4259 -0.7434 N.am 1 0.0000 2 C1 1.6330 -0.0847 -1.3390 C.2 1 0.0000 3 C2 2.9168 0.3979 -0.7375 C.ar 1 0.0000 4 C3 3.5162 -0.6306 -0.0049 C.ar 1 0.0000 5 C4 2.6699 -1.8669 -0.0634 C.2 1 0.0000 6 O1 2.8875 -3.0001 0.3327 O.2 1 0.0000 7 C5 4.7342 -0.4440 0.6264 C.ar 1 0.0000 8 C6 5.3475 0.8064 0.5210 C.ar 1 0.0000 9 C7 4.7432 1.8415 -0.2112 C.ar 1 0.0000 10 C8 3.5180 1.6403 -0.8513 C.ar 1 0.0000 11 O2 0.9566 0.5404 -2.1391 O.2 1 0.0000 12 C9 0.1980 -2.1930 -0.8100 C.3 1 0.0000 13 C10 -0.8882 -1.4674 -0.0687 C.2 1 0.0000 14 O3 -0.5968 -0.6073 0.7621 0.3 1 0.0000 15 C11 -1.6486 -0.6467 1.7151 C.3 1 0.0000 16 C12 -1.4367 -1.8058 2.6464 C.2 1 0.0000 17 N2 -2.2892 -2.0343 3.6083 N.am 1 0.0000 18 C13 -2.7067 -3.4003 3.9031 C.ar 1 0.0000 19 C14 -2.6959 -3.9079 5.2313 C.ar 1 0.0000 20 C15 -3.0857 -5.2216 5.5110 C.ar 1 0.0000 21 C16 -3.5012 -6.0673 4.4792 C.ar 1 0.0000 22 C17 -3.5280 -5.5891 3.1653 C.ar 1 0.0000 23 C18 -3.1422 -4.2798 2.8749 C.ar 1 0.0000 24 C19 -3.9154 -7.4723 4.7640 C.3 1 0.0000 25 C20 -2.2571 -3.0138 6.3410 C.3 1 0.0000 26 O4 -0.4593 -2.5384 2.5038 O.2 1 0.0000 27 O5 -2.0691 -1.7338 -0.2901 O.2 1 0.0000 28 C21 -0.2145 -2.3701 -2.2726 C.3 1 0.0000 29 C22 0.9319 -3.0210 -3.0510 C.ar 1 0.0000 30 C23 1.4264 -2.4498 -4.2549 C.ar 1 0.0000 31 C24 2.4661 -3.0519 -4.9716 C.ar 1 0.0000 32 C25 3.0466 -4.2353 -4.5099 C.ar 1 0.0000 33 C26 2.5797 -4.8135 -3.3229 C.ar 1 0.0000 34 C27 1.5451 -4.2196 -2.6001 C.ar 1 0.0000 35 H1 5.2148 -1.2299 1.1901 H 1 0.0000 36 H2 6.2961 0.9784 1.0077 H 1 0.0000 37 H3 5.2312 2.8025 -0.2797 H 1 0.0000 38 H4 3.0350 2.4180 -1.4243 H 1 0.0000 39 H5 0.3561 -3.1716 -0.3559 H 1 0.0000 40 H6 -2.6014 -0.7640 1.2001 H 1 0.0000 41 H7 -1.6569 0.2827 2.2872 H 1 0.0000 42 H8 -2.6629 -1.2576 4.1537 H 1 0.0000 43 H9 -3.0662 -5.5871 6.5266 H 1 0.0000 44 H10 -3.8516 -6.2410 2.3661 H 1 0.0000 45 H11 -3.1764 -3.9332 1.8534 H 1 0.0000 46 H12 -4.2017 -7.9622 3.8332 H 1 0.0000 47 H13 -4.7629 -7.4709 5.4484 H 1 0.0000 48 H14 -3.0831 -8.0119 5.2167 H 1 0.0000 49 H15 -2.3089 -3.5557 7.2858 H 1 0.0000 50 H16 -2.9117 -2.1439 6.3872 H 1 0.0000 51 H17 -1.2318 -2.6887 6.1636 H 1 0.0000 52 H18 -0.4415 -1.3964 -2.7063 H 1 0.0000 53 H19 -1.0980 -3.0068 -2.3264 H 1 0.0000 54 H20 0.9873 -1.5319 -4.6193 H 1 0.0000 55 H21 2.8232 -2.6025 -5.8869 H 1 0.0000 56 H22 3.8490 -4.7088 -5.0560 H 1 0.0000 57 H23 3.0276 -5.7291 -2.9634 H 1 0.0000 58 H24 1.2079 -4.6822 -1.6825 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 1 5 1 5 1 6 5 6 2 7 4 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 3 10 ar 12 2 11 2 13 1 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 21 24 1 27 19 25 1 28 16 26 2 29 13 27 2 30 12 28 1 31 28 29 1 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 33 34 ar 37 29 34 ar 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 12 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 20 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 28 52 1 56 28 53 1 57 30 54 1 58 31 55 1 59 32 56 1 60 33 57 1 61 34 58 1 @MOLECULE Ambinter-7713970079_1_1 46 47 0 0 0 SMALL NO_CHARGES VDW energy = 123.824979 @ATOM 1 C1 3.4374 -9.1194 -5.4304 C.2 1 0.0000 2 C2 2.7811 -9.8280 -4.4447 C.2 1 0.0000 3 C3 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 4 C4 1.0557 -10.8482 -5.7496 C.ar 1 0.0000 5 C5 -0.2930 -11.1770 -5.9181 C.ar 1 0.0000 6 C6 -1.2307 -10.8239 -4.9429 C.ar 1 0.0000 7 C7 -0.8078 -10.1408 -3.7977 C.ar 1 0.0000 8 C8 0.5364 -9.8100 -3.6196 C.ar 1 0.0000 9 O1 -2.4101 -11.1038 -5.0798 0.3 1 0.0000 10 C9 -2.7373 -10.5857 -6.1465 C.2 1 0.0000 11 C10 -3.6684 -11.3091 -7.0775 C.ar 1 0.0000 12 C11 -4.8095 -12.0053 -6.5907 C.ar 1 0.0000 13 C12 -5.6683 -12.6886 -7.4578 C.ar 1 0.0000 14 C13 -5.4213 -12.6959 -8.8325 C.ar 1 0.0000 15 C14 -4.3093 -12.0121 -9.3372 C.ar 1 0.0000 16 C15 -3.4467 -11.3263 -8.4807 C.ar 1 0.0000 17 N1 -6.2081 -13.3272 -9.6440 N.pl3 1 0.0000 18 O2 -6.0893 -14.7134 -9.7974 O.2 1 0.0000 19 O3 -7.1788 -12.6232 -10.3684 O.2 1 0.0000 20 C16 -6.8533 -13.4146 -6.9158 C.3 1 0.0000 21 O4 -2.3022 -9.4764 -6.4514 O.2 1 0.0000 22 O5 -0.6568 -11.7739 -6.9171 0.3 1 0.0000 23 C17 0.5258 -11.9703 -7.6797 C.3 1 0.0000 24 C18 2.7650 -8.7460 -6.5760 C.2 1 0.0000 25 O6 3.3812 -8.2467 -7.5162 O.2 1 0.0000 26 O7 1.5487 -8.9132 -6.6577 0.3 1 0.0000 27 C19 1.1249 -8.0329 -7.6881 C.3 1 0.0000 28 C20 4.8838 -8.7543 -5.2562 C.1 1 0.0000 29 N2 6.3303 -8.3891 -5.0820 N.1 1 0.0000 30 H1 3.3124 -10.1227 -3.5397 H 1 0.0000 31 H2 1.7739 -11.1281 -6.5072 H 1 0.0000 32 H3 -1.5305 -9.8675 -3.0425 H 1 0.0000 33 H4