@MOLECULE 1afk_ligand_1_1 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -379.609685 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.5880 4.0180 8.4790 P.3 1 0.0000 4 O2 -2.1001 3.0103 9.6550 O.3 1 0.0000 5 C1 -1.7009 3.6290 10.8668 C.3 1 0.0000 6 C2 -2.0227 2.7045 12.0410 C.3 1 0.0000 7 C3 -2.2899 3.5196 13.2873 C.3 1 0.0000 8 C4 -1.8547 2.5755 14.3805 C.3 1 0.0000 9 C5 -0.6528 1.8930 13.7483 C.3 1 0.0000 10 O3 -0.8972 1.8612 12.3293 O.3 1 0.0000 11 N1 0.5700 2.6485 14.0355 N.ar 1 0.0000 12 C6 1.8223 2.1857 13.7272 C.ar 1 0.0000 13 C7 2.6910 3.1732 14.1506 C.ar 1 0.0000 14 N2 1.8820 4.1457 14.6759 N.ar 1 0.0000 15 C8 0.5907 3.7156 14.5518 C.ar 1 0.0000 16 C9 4.0502 3.0137 13.9890 C.ar 1 0.0000 17 N3 4.4801 1.8782 13.4041 N.ar 1 0.0000 18 C10 3.5586 0.9682 13.0246 C.ar 1 0.0000 19 N4 2.2289 1.0434 13.1482 N.ar 1 0.0000 20 N5 5.0562 3.9642 14.3932 N.3 1 0.0000 21 O4 -1.4817 3.2890 15.5661 O.3 1 0.0000 22 O5 -1.5199 4.7101 13.2975 O.3 1 0.0000 23 P3 -1.9229 5.4628 14.6873 P.3 1 0.0000 24 O6 -1.2081 4.8052 15.8418 O.2 1 0.0000 25 O7 -3.4161 5.3626 14.8964 O.2 1 0.0000 26 O8 -1.5230 6.9166 14.6065 O.2 1 0.0000 27 O9 -1.4235 5.4089 9.0448 O.2 1 0.0000 28 O10 -2.6046 4.0454 7.3635 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.6286 3.8213 10.8392 H 1 0.0000 33 H2 -2.2357 4.5701 10.9875 H 1 0.0000 34 H3 -2.8935 2.0962 11.7991 H 1 0.0000 35 H4 -3.3469 3.7708 13.3774 H 1 0.0000 36 H5 -2.6379 1.8581 14.6184 H 1 0.0000 37 H6 -0.5520 0.8776 14.1342 H 1 0.0000 38 H7 6.0426 3.7604 14.2315 H 1 0.0000 39 H8 4.7807 4.8392 14.8382 H 1 0.0000 40 H9 -1.2211 2.6025 16.2001 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 8 9 1 9 9 10 1 10 6 10 1 11 9 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 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afl_ligand_1_1 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -387.834342 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.3910 4.3784 8.4934 P.3 1 0.0000 4 O2 -2.3263 3.4382 9.4432 O.3 1 0.0000 5 C1 -1.6292 3.3539 10.6750 C.3 1 0.0000 6 C2 -2.5284 2.7028 11.7259 C.3 1 0.0000 7 C3 -1.7334 2.4025 12.9776 C.3 1 0.0000 8 C4 -2.4590 1.2013 13.5311 C.3 1 0.0000 9 C5 -2.8428 0.4532 12.2651 C.3 1 0.0000 10 O3 -3.0282 1.4478 11.2399 O.3 1 0.0000 11 N1 -1.7773 -0.4776 11.8820 N.ar 1 0.0000 12 C6 -1.9479 -1.4608 10.9429 C.ar 1 0.0000 13 C7 -0.7310 -2.1110 10.8697 C.ar 1 0.0000 14 N2 0.0662 -1.4586 11.7725 N.ar 1 0.0000 15 C8 -0.6837 -0.4667 12.3397 C.ar 1 0.0000 16 C9 -0.5657 -3.1729 10.0072 C.ar 1 0.0000 17 N3 -1.6213 -3.5323 9.2504 N.ar 1 0.0000 18 C10 -2.7715 -2.8406 9.3909 C.ar 1 0.0000 19 N4 -3.0152 -1.8062 10.2032 N.ar 1 0.0000 20 N5 0.6474 -3.9347 9.8439 N.3 1 0.0000 21 O4 -1.6069 0.4187 14.3515 O.3 1 0.0000 22 P3 -2.6101 -0.3709 15.3655 P.3 1 0.0000 23 O5 -3.2602 -1.5219 14.6330 O.2 1 0.0000 24 O6 -3.6746 0.5760 15.8600 O.2 1 0.0000 25 O7 -1.8235 -0.9036 16.5388 O.2 1 0.0000 26 O8 -0.3691 2.0889 12.6644 O.3 1 0.0000 27 O9 -0.8418 5.5266 9.3069 O.2 1 0.0000 28 O10 -2.2183 4.9201 7.3529 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.7307 2.7516 10.5423 H 1 0.0000 33 H2 -1.3506 4.3542 11.0040 H 1 0.0000 34 H3 -3.3573 3.3695 11.9612 H 1 0.0000 35 H4 -1.7618 3.2397 13.6754 H 1 0.0000 36 H5 -3.3393 1.4979 14.0984 H 1 0.0000 37 H6 -3.7698 -0.1001 12.4226 H 1 0.0000 38 H7 0.6775 -4.7067 9.1777 H 1 0.0000 39 H8 1.4741 -3.7000 10.3927 H 1 0.0000 40 H9 0.0512 1.9159 13.5206 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 8 9 1 9 9 10 1 10 6 10 1 11 9 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 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1f0r_ligand_1_1 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -90.943043 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.0065 7.2941 24.5554 N.am 1 0.0000 14 C11 4.3609 6.0183 24.5346 C.3 1 0.0000 15 C12 3.6800 6.0020 25.8961 C.3 1 0.0000 16 C13 4.5919 6.8787 26.7457 C.3 1 0.0000 17 C14 5.0129 7.9673 25.7713 C.2 1 0.0000 18 O1 5.2893 9.1362 25.9347 O.2 1 0.0000 19 N4 3.8699 7.4411 27.8815 N.3 1 0.0000 20 S1 4.8936 8.3830 28.7722 S.o2 1 0.0000 21 O2 4.4966 9.7729 28.6564 O.2 1 0.0000 22 O3 6.2473 8.2256 28.2770 O.2 1 0.0000 23 C15 4.8259 7.8909 30.4602 C.ar 1 0.0000 24 S2 3.3883 7.4410 31.2269 S.2 1 0.0000 25 C16 4.1749 7.2099 32.7378 C.ar 1 0.0000 26 C17 5.5392 7.4510 32.6105 C.ar 1 0.0000 27 C18 5.9016 7.8280 31.2843 C.ar 1 0.0000 28 N5 6.4012 7.3303 33.6554 N.ar 1 0.0000 29 C19 5.8947 6.9717 34.8427 C.ar 1 0.0000 30 C20 4.5419 6.7052 35.0559 C.ar 1 0.0000 31 C21 3.6347 6.8245 33.9853 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5862 7.1156 22.5740 H 1 0.0000 35 H4 5.0684 8.7427 23.0753 H 1 0.0000 36 H5 5.0834 5.2078 24.4417 H 1 0.0000 37 H6 3.6340 5.9527 23.7256 H 1 0.0000 38 H7 3.6280 4.9892 26.2960 H 1 0.0000 39 H8 2.6756 6.4228 25.8374 H 1 0.0000 40 H9 5.4532 6.3166 27.1048 H 1 0.0000 41 H10 3.0929 8.0087 27.5421 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 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1fjs_ligand_1_1 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 90.628245 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.5597 5.3348 3.6409 C.3 1 0.0000 9 C7 0.7219 7.4669 4.0032 C.3 1 0.0000 10 C8 1.3857 7.9475 2.7567 C.2 1 0.0000 11 O1 0.7177 8.1792 1.7598 O.2 1 0.0000 12 O2 2.5958 8.1119 2.7322 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.8601 3.7895 3.0565 C.ar 1 0.0000 16 C10 6.7833 2.7985 3.4314 C.ar 1 0.0000 17 C11 8.0950 3.1480 3.7700 C.ar 1 0.0000 18 C12 8.4980 4.4849 3.7357 C.ar 1 0.0000 19 C13 7.5807 5.4713 3.3558 C.ar 1 0.0000 20 C14 6.2700 5.1329 3.0144 C.ar 1 0.0000 21 C15 9.0344 2.1181 4.1569 C.2 1 0.0000 22 N3 9.9466 1.6866 3.3542 N.2 1 0.0000 23 C16 10.6734 0.7346 4.0660 C.3 1 0.0000 24 C17 10.0787 0.6608 5.4697 C.3 1 0.0000 25 N4 9.0074 1.5431 5.3994 N.pl3 1 0.0000 26 C18 8.0301 1.8286 6.4202 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.2393 5.3621 7.6644 C.ar 1 0.0000 29 C20 5.6041 5.6218 7.4544 C.ar 1 0.0000 30 C21 6.1611 6.8372 7.8664 C.ar 1 0.0000 31 C22 5.3642 7.8025 8.4866 C.ar 1 0.0000 32 C23 4.0036 7.5462 8.6897 C.ar 1 0.0000 33 C24 3.4375 6.3372 8.2808 C.ar 1 0.0000 34 C25 3.1674 8.5673 9.3421 C.3 1 0.0000 35 N5 2.6088 8.0236 10.5666 N.3 1 0.0000 36 N6 2.0910 8.9539 8.4491 N.3 1 0.0000 37 O5 6.3460 4.7324 6.8770 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.4051 4.2564 3.6904 H 1 0.0000 40 H2 -0.8504 5.6138 2.6287 H 1 0.0000 41 H3 -1.3467 5.6215 4.3379 H 1 0.0000 42 H4 1.2877 7.8050 4.8710 H 1 0.0000 43 H5 -0.2914 7.8643 4.0522 H 1 0.0000 44 H6 11.7212 1.0300 4.1215 H 1 0.0000 45 H7 10.5953 -0.2368 3.5778 H 1 0.0000 46 H8 10.8003 0.9810 6.2193 H 1 0.0000 47 H9 9.7391 -0.3488 5.6989 H 1 0.0000 48 H10 7.3208 2.5682 6.0484 H 1 0.0000 49 H11 8.5321 2.2188 7.3047 H 1 0.0000 50 H12 7.4975 0.9132 6.6784 H 1 0.0000 51 H13 3.7769 9.4392 9.5761 H 1 0.0000 52 H14 2.0387 7.2084 10.3470 H 1 0.0000 53 H15 2.0296 8.7319 11.0175 H 1 0.0000 54 H16 1.5208 8.1365 8.2290 H 1 0.0000 55 H17 2.4849 9.3347 7.5879 H 1 0.0000 56 H18 7.2307 5.1275 6.8429 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 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE ERinh4_1_1 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 85.995122 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3011 6.3260 1.1873 C.ar 1 0.0000 12 C12 5.1175 6.9333 1.6192 C.ar 1 0.0000 13 C13 3.9413 6.7894 0.8783 C.ar 1 0.0000 14 C14 3.9578 6.0350 -0.3009 C.ar 1 0.0000 15 C15 5.1338 5.4268 -0.7411 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8333 1.8674 -0.7129 C.ar 1 0.0000 19 C19 4.7469 1.1495 -0.2036 C.ar 1 0.0000 20 C20 4.3034 1.3748 1.1024 C.ar 1 0.0000 21 C21 4.9565 2.3237 1.8963 C.ar 1 0.0000 22 C22 6.0417 3.0466 1.3976 C.ar 1 0.0000 23 O1 3.2425 0.6768 1.6047 O.3 1 0.0000 24 C23 2.2355 1.6494 1.8278 C.3 1 0.0000 25 C24 0.8904 0.9598 1.9825 C.3 1 0.0000 26 N1 0.1703 1.0062 0.7128 N.4 1 0.0000 27 C25 -1.2434 0.7222 0.9513 C.3 1 0.0000 28 C26 -1.4756 -0.6502 0.3352 C.3 1 0.0000 29 C27 -0.4598 -0.6945 -0.7981 C.3 1 0.0000 30 C28 0.7423 0.0206 -0.1995 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.1977 2.3338 0.9806 H 1 0.0000 37 H6 2.4645 2.2075 2.7363 H 1 0.0000 38 H7 0.3061 1.4701 2.7498 H 1 0.0000 39 H8 1.0453 -0.0784 2.2749 H 1 0.0000 40 H9 0.2622 1.9358 0.3036 H 1 0.0000 41 H10 -1.8704 1.4715 0.4688 H 1 0.0000 42 H11 -1.4543 0.7040 2.0212 H 1 0.0000 43 H12 -2.4920 -0.7404 -0.0469 H 1 0.0000 44 H13 -1.2891 -1.4419 1.0604 H 1 0.0000 45 H14 -0.8296 -0.1721 -1.6786 H 1 0.0000 46 H15 -0.2131 -1.7238 -1.0629 H 1 0.0000 47 H16 1.3247 0.5113 -0.9800 H 1 0.0000 48 H17 1.3766 -0.6812 0.3419 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 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 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 9 16 2 18 5 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 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh8_1_1 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 49.885263 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.4831 1.6043 -7.7063 C.3 1 0.0000 11 C9 1.5434 1.2760 -8.7446 C.3 1 0.0000 12 C10 2.8161 0.8272 -8.0450 C.3 1 0.0000 13 C11 2.4691 -0.1787 -6.9588 C.3 1 0.0000 14 C12 3.7488 -0.7193 -6.3425 C.3 1 0.0000 15 N2 4.2119 0.1951 -5.3014 N.4 1 0.0000 16 C13 5.5448 -0.2117 -4.8626 C.3 1 0.0000 17 C14 5.3455 -0.7481 -3.4504 C.3 1 0.0000 18 C15 4.1527 0.0522 -2.9461 C.3 1 0.0000 19 C16 3.2744 0.1644 -4.1841 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -1.3399 0.7918 -5.5732 C.ar 1 0.0000 23 C20 -1.0066 -0.2473 -4.6977 C.ar 1 0.0000 24 C21 -0.3149 0.0240 -3.5142 C.ar 1 0.0000 25 C22 0.0427 1.3433 -3.2132 C.ar 1 0.0000 26 C23 -0.2841 2.3864 -4.0804 C.ar 1 0.0000 27 O2 -0.0054 -0.9327 -2.6996 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -0.3841 2.7077 -9.3282 H 1 0.0000 32 H3 -1.4729 1.5128 -8.5835 H 1 0.0000 33 H4 0.1596 0.6868 -7.2157 H 1 0.0000 34 H5 0.8991 2.2859 -6.9639 H 1 0.0000 35 H6 1.7520 2.1630 -9.3433 H 1 0.0000 36 H7 1.1826 0.4770 -9.3924 H 1 0.0000 37 H8 3.3072 1.6920 -7.5961 H 1 0.0000 38 H9 3.4850 0.3636 -8.7691 H 1 0.0000 39 H10 1.8996 -0.9998 -7.3933 H 1 0.0000 40 H11 1.8720 0.3102 -6.1880 H 1 0.0000 41 H12 4.5142 -0.8085 -7.1140 H 1 0.0000 42 H13 3.5570 -1.6992 -5.9072 H 1 0.0000 43 H14 4.2552 1.1420 -5.6761 H 1 0.0000 44 H15 6.2216 0.6410 -4.8564 H 1 0.0000 45 H16 5.9423 -0.9899 -5.5163 H 1 0.0000 46 H17 6.2265 -0.5676 -2.8351 H 1 0.0000 47 H18 5.1229 -1.8161 -3.4653 H 1 0.0000 48 H19 4.4608 1.0356 -2.5933 H 1 0.0000 49 H20 3.6361 -0.4780 -2.1454 H 1 0.0000 50 H21 2.6821 1.0784 -4.1533 H 1 0.0000 51 H22 2.6099 -0.6968 -4.2636 H 1 0.0000 52 H23 0.4612 -0.4984 -1.9679 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 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 1 8 3 8 ar 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 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 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 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE NA_bana153_1B9Spdb_1_1 38 38 0 0 0 SMALL NO_CHARGES VDW energy = -19.372878 @ATOM 1 C1 5.2313 -10.8028 -3.8485 C.3 1 0.0000 2 C2 5.3832 -9.2978 -3.8827 C.3 1 0.0000 3 C3 4.8900 -8.7660 -5.2300 C.3 1 0.0000 4 C4 4.8075 -7.2391 -5.1759 C.3 1 0.0000 5 C5 3.7073 -6.7608 -6.0977 C.3 1 0.0000 6 C6 5.8403 -9.1754 -6.3042 C.2 1 0.0000 7 O1 6.8297 -9.8366 -6.0249 O.2 1 0.0000 8 N1 5.6048 -8.8104 -7.6017 N.am 1 0.0000 9 C7 6.6670 -8.5906 -8.4646 C.ar 1 0.0000 10 C8 6.4138 -8.1386 -9.7605 C.ar 1 0.0000 11 C9 7.4825 -7.9265 -10.6391 C.ar 1 0.0000 12 C10 8.7953 -8.1608 -10.2214 C.ar 1 0.0000 13 C11 9.0329 -8.6068 -8.9177 C.ar 1 0.0000 14 C12 7.9748 -8.8209 -8.0320 C.ar 1 0.0000 15 C13 10.3939 -8.8485 -8.4892 C.2 1 0.0000 16 O2 11.2920 -8.1072 -8.8577 O.co2 1 0.0000 17 O3 10.6715 -9.8988 -7.6794 O.3 1 0.0000 18 N2 5.1152 -7.9014 -10.1775 N.am 1 0.0000 19 C14 4.8748 -7.4585 -11.4501 C.2 1 0.0000 20 C15 3.7000 -7.9763 -12.2107 C.3 1 0.0000 21 O4 5.6227 -6.6408 -11.9631 O.2 1 0.0000 22 H1 5.5828 -11.1817 -2.8889 H 1 0.0000 23 H2 5.8201 -11.2457 -4.6518 H 1 0.0000 24 H3 4.1816 -11.0651 -3.9803 H 1 0.0000 25 H4 4.7944 -8.8549 -3.0794 H 1 0.0000 26 H5 6.4329 -9.0355 -3.7510 H 1 0.0000 27 H6 3.9021 -9.1753 -5.4419 H 1 0.0000 28 H7 5.7589 -6.8130 -5.4946 H 1 0.0000 29 H8 4.5898 -6.9224 -4.1560 H 1 0.0000 30 H9 3.6491 -5.6732 -6.0603 H 1 0.0000 31 H10 2.7564 -7.1868 -5.7804 H 1 0.0000 32 H11 3.9246 -7.0776 -7.1185 H 1 0.0000 33 H12 4.6471 -8.7018 -7.9360 H 1 0.0000 34 H13 9.8173 -10.3309 -7.5266 H 1 0.0000 35 H14 4.3372 -8.0581 -9.5356 H 1 0.0000 36 H15 3.6727 -7.5136 -13.1971 H 1 0.0000 37 H16 2.7834 -7.7372 -11.6712 H 1 0.0000 38 H17 3.7853 -9.0583 -12.3190 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 ar 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 9 14 ar 15 13 15 1 16 15 16 2 17 15 17 1 18 10 18 1 19 18 19 1 20 19 20 1 21 19 21 2 22 1 22 1 23 1 23 1 24 1 24 1 25 2 25 1 26 2 26 1 27 3 27 1 28 4 28 1 29 4 29 1 30 5 30 1 31 5 31 1 32 5 32 1 33 8 33 1 34 17 34 1 35 18 35 1 36 20 36 1 37 20 37 1 38 20 38 1 @MOLECULE TKinh3_hpt_1E2Mpdb_1_1 27 27 0 0 0 SMALL NO_CHARGES VDW energy = -107.281509 @ATOM 1 C1 -4.4017 1.6321 0.9396 C.3 1 0.0000 2 C2 -5.4784 0.6714 0.4588 C.3 1 0.0000 3 C3 -4.8342 -0.4008 -0.3444 C.2 1 0.0000 4 N1 -5.7186 -1.0840 -1.1662 N.am 1 0.0000 5 C4 -6.9492 -0.5884 -1.5805 C.2 1 0.0000 6 N2 -7.3293 0.6398 -1.0587 N.am 1 0.0000 7 C5 -6.4838 1.4349 -0.3091 C.3 1 0.0000 8 C6 -5.7490 2.3860 -1.2560 C.3 1 0.0000 9 C7 -5.6020 3.7463 -0.5942 C.3 1 0.0000 10 C8 -4.7038 4.6302 -1.4444 C.3 1 0.0000 11 O1 -4.6411 5.9258 -0.8758 O.3 1 0.0000 12 O2 -7.6419 -1.2091 -2.3575 O.2 1 0.0000 13 O3 -3.6493 -0.6477 -0.2812 O.2 1 0.0000 14 H1 -4.8598 2.4249 1.5309 H 1 0.0000 15 H2 -3.8932 2.0678 0.0795 H 1 0.0000 16 H3 -3.6804 1.0920 1.5529 H 1 0.0000 17 H4 -5.9694 0.2154 1.3185 H 1 0.0000 18 H5 -5.4187 -2.0005 -1.4664 H 1 0.0000 19 H6 -8.2735 0.9424 -1.2510 H 1 0.0000 20 H7 -7.0861 2.0129 0.3917 H 1 0.0000 21 H8 -6.3179 2.4904 -2.1797 H 1 0.0000 22 H9 -4.7609 1.9828 -1.4806 H 1 0.0000 23 H10 -5.1600 3.6234 0.3956 H 1 0.0000 24 H11 -6.5832 4.2115 -0.4970 H 1 0.0000 25 H12 -5.1091 4.6947 -2.4540 H 1 0.0000 26 H13 -3.7027 4.2004 -1.4816 H 1 0.0000 27 H14 -4.0579 6.4295 -1.4629 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 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 5 12 2 13 3 13 2 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 4 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 11 27 1 @MOLECULE NA_zanamivir_1_1 44 44 0 0 0 SMALL NO_CHARGES VDW energy = 92.189931 @ATOM 1 C1 -2.3392 0.4284 -1.4847 C.3 1 0.0000 2 C2 -1.6563 1.4488 -0.6370 C.2 1 0.0000 3 O1 -2.0290 2.6123 -0.6618 O.2 1 0.0000 4 N1 -0.6120 1.0820 0.1690 N.am 1 0.0000 5 C3 -0.1722 1.9670 1.2404 C.3 1 0.0000 6 C4 0.2994 1.0944 2.3337 C.3 1 0.0000 7 O2 -0.3317 1.2527 3.5342 O.3 1 0.0000 8 C5 -1.3727 2.1793 3.7516 C.2 1 0.0000 9 C6 -1.8370 2.9887 2.7966 C.2 1 0.0000 10 C7 -1.2610 2.9430 1.4486 C.3 1 0.0000 11 N2 -0.7345 4.2677 1.1427 N.pl3 1 0.0000 12 C8 -0.0987 4.5176 -0.1379 C.2 1 0.0000 13 N3 0.4252 5.8346 -0.4423 N.3 1 0.0000 14 N4 0.0113 3.4490 -1.1138 N.pl3 1 0.0000 15 C9 -1.9560 2.2394 5.0864 C.2 1 0.0000 16 O3 -2.1981 3.3221 5.5989 O.co2 1 0.0000 17 O4 -2.2279 1.0947 5.7588 O.3 1 0.0000 18 C10 0.1059 -0.3668 1.8883 C.3 1 0.0000 19 O5 -0.1121 -1.1914 3.0400 O.3 1 0.0000 20 C11 1.3637 -0.8483 1.1425 C.3 1 0.0000 21 O6 2.1459 0.2854 0.7454 O.3 1 0.0000 22 C12 0.9486 -1.6423 -0.0980 C.3 1 0.0000 23 O7 1.1118 -0.8353 -1.2518 O.3 1 0.0000 24 H1 -1.8720 -0.5441 -1.3299 H 1 0.0000 25 H2 -2.2520 0.7105 -2.5339 H 1 0.0000 26 H3 -3.3924 0.3735 -1.2095 H 1 0.0000 27 H4 -0.1418 0.1886 0.0185 H 1 0.0000 28 H5 0.6949 2.5383 0.9078 H 1 0.0000 29 H6 1.3602 1.2925 2.4850 H 1 0.0000 30 H7 -2.6376 3.6864 2.9997 H 1 0.0000 31 H8 -2.0623 2.7002 0.7514 H 1 0.0000 32 H9 -0.8115 5.0181 1.8283 H 1 0.0000 33 H10 0.3484 6.5860 0.2433 H 1 0.0000 34 H11 0.8721 6.0111 -1.3423 H 1 0.0000 35 H12 0.4577 3.6235 -2.0139 H 1 0.0000 36 H13 -0.3574 2.5228 -0.8990 H 1 0.0000 37 H14 -1.9546 0.3810 5.1618 H 1 0.0000 38 H15 -0.7566 -0.4322 1.2257 H 1 0.0000 39 H16 0.6863 -1.0853 3.5790 H 1 0.0000 40 H17 1.9549 -1.4854 1.8012 H 1 0.0000 41 H18 2.9143 -0.0900 0.2855 H 1 0.0000 42 H19 -0.0953 -1.9403 -0.0075 H 1 0.0000 43 H20 1.5740 -2.5312 -0.1857 H 1 0.0000 44 H21 0.8338 -1.3947 -1.9918 H 1 0.0000 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 9 10 1 10 5 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 8 15 1 16 15 16 2 17 15 17 1 18 6 18 1 19 18 19 1 20 18 20 1 21 20 21 1 22 20 22 1 23 22 23 1 24 1 24 1 25 1 25 1 26 1 26 1 27 4 27 1 28 5 28 1 29 6 29 1 30 9 30 1 31 10 31 1 32 11 32 1 33 13 33 1 34 13 34 1 35 14 35 1 36 14 36 1 37 17 37 1 38 18 38 1 39 19 39 1 40 20 40 1 41 21 41 1 42 22 42 1 43 22 43 1 44 23 44 1 @MOLECULE 1o0f_ligand_1_1 36 38 0 0 0 SMALL NO_CHARGES VDW energy = -35.168584 @ATOM 1 P1 4.8694 8.4499 4.9379 P.3 1 0.0000 2 O1 5.6986 9.1545 5.9848 O.2 1 0.0000 3 O2 4.0058 9.4577 4.2177 O.2 1 0.0000 4 O3 5.7826 7.7696 3.9463 O.2 1 0.0000 5 O4 3.9200 7.3360 5.6560 O.3 1 0.0000 6 C1 3.6403 7.8648 6.9407 C.3 1 0.0000 7 C2 2.9900 6.8310 7.8315 C.3 1 0.0000 8 C3 2.1598 5.8597 6.9898 C.3 1 0.0000 9 O5 1.1098 5.3274 7.7797 O.3 1 0.0000 10 P2 0.0663 4.6769 6.7098 P.3 1 0.0000 11 O6 0.8248 3.8208 5.7229 O.2 1 0.0000 12 O7 -0.6515 5.7814 5.9705 O.2 1 0.0000 13 O8 -0.9414 3.8240 7.4445 O.2 1 0.0000 14 O9 2.1405 7.5411 8.7447 O.3 1 0.0000 15 C4 2.0010 8.8962 8.2798 C.3 1 0.0000 16 C5 2.5777 8.9340 6.8741 C.3 1 0.0000 17 O10 3.1468 10.2161 6.5796 O.3 1 0.0000 18 N1 0.5861 9.2789 8.2570 N.ar 1 0.0000 19 C6 -0.1085 9.2127 7.2977 C.ar 1 0.0000 20 N2 -1.3699 9.6419 7.6114 N.ar 1 0.0000 21 C7 -1.3681 9.9956 8.9318 C.ar 1 0.0000 22 C8 -2.3060 10.4846 9.8143 C.ar 1 0.0000 23 N3 -3.6826 10.7698 9.4984 N.3 1 0.0000 24 N4 -1.9103 10.7180 11.0830 N.ar 1 0.0000 25 C9 -0.6292 10.4532 11.4077 C.ar 1 0.0000 26 N5 0.3395 9.9745 10.6165 N.ar 1 0.0000 27 C10 -0.0756 9.7555 9.3574 C.ar 1 0.0000 28 H1 4.5592 8.2475 7.3848 H 1 0.0000 29 H2 3.7511 6.2771 8.3805 H 1 0.0000 30 H3 2.7973 5.0476 6.6376 H 1 0.0000 31 H4 1.7394 6.3879 6.1338 H 1 0.0000 32 H5 2.5517 9.5757 8.9307 H 1 0.0000 33 H6 1.8197 8.6925 6.1286 H 1 0.0000 34 H7 3.4826 10.1389 5.6731 H 1 0.0000 35 H8 -4.3082 11.1307 10.2185 H 1 0.0000 36 H9 -4.0326 10.6109 8.5535 H 1 0.0000 @BOND 1 1 2 2 2 1 3 2 3 1 4 2 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 2 11 10 12 2 12 10 13 2 13 7 14 1 14 14 15 1 15 15 16 1 16 6 16 1 17 16 17 1 18 15 18 1 19 18 19 ar 20 19 20 ar 21 20 21 ar 22 21 22 ar 23 22 23 1 24 22 24 ar 25 24 25 ar 26 25 26 ar 27 26 27 ar 28 18 27 ar 29 21 27 ar 30 6 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 15 32 1 35 16 33 1 36 17 34 1 37 23 35 1 38 23 36 1 @MOLECULE NA_bana206_1B9Vpdb_1_1 48 49 0 0 0 SMALL NO_CHARGES VDW energy = 96.584496 @ATOM 1 C1 1.4199 -7.9631 -6.1162 C.3 1 0.0000 2 C2 2.5901 -8.7774 -6.6229 C.3 1 0.0000 3 C3 3.5500 -9.0660 -5.4670 C.3 1 0.0000 4 C4 3.2281 -10.4368 -4.8673 C.3 1 0.0000 5 C5 2.0567 -10.3092 -3.9195 C.3 1 0.0000 6 N1 4.9209 -9.0608 -5.9605 N.pl3 1 0.0000 7 C6 5.9962 -8.6445 -5.0972 C.ar 1 0.0000 8 C7 6.9367 -7.7261 -5.5681 C.ar 1 0.0000 9 C8 7.9903 -7.3268 -4.7390 C.ar 1 0.0000 10 C9 8.0993 -7.8402 -3.4439 C.ar 1 0.0000 11 C10 7.1459 -8.7560 -2.9833 C.ar 1 0.0000 12 C11 6.0904 -9.1585 -3.8027 C.ar 1 0.0000 13 C12 7.2646 -9.2837 -1.6414 C.2 1 0.0000 14 O1 7.0410 -10.4676 -1.4292 O.co2 1 0.0000 15 O2 7.6242 -8.4675 -0.6206 O.3 1 0.0000 16 N2 6.8300 -7.2098 -6.8497 N.am 1 0.0000 17 C13 7.9628 -7.1101 -7.7158 C.3 1 0.0000 18 C14 7.4001 -6.2743 -8.8566 C.3 1 0.0000 19 C15 5.9192 -6.6354 -8.8453 C.3 1 0.0000 20 C16 5.6167 -6.7629 -7.3613 C.2 1 0.0000 21 O3 4.6131 -6.5443 -6.7184 O.2 1 0.0000 22 C17 8.4070 -8.4614 -8.2133 C.3 1 0.0000 23 O4 7.4022 -9.0112 -9.0466 O.3 1 0.0000 24 C18 9.1286 -6.4049 -7.0660 C.3 1 0.0000 25 O5 8.7088 -5.1342 -6.5967 O.3 1 0.0000 26 H1 0.7364 -7.7576 -6.9400 H 1 0.0000 27 H2 1.7837 -7.0225 -5.7026 H 1 0.0000 28 H3 0.8966 -8.5227 -5.3408 H 1 0.0000 29 H4 2.2264 -9.7180 -7.0365 H 1 0.0000 30 H5 3.1135 -8.2178 -7.3982 H 1 0.0000 31 H6 3.4360 -8.2992 -4.7004 H 1 0.0000 32 H7 4.0970 -10.8081 -4.3233 H 1 0.0000 33 H8 2.9752 -11.1336 -5.6662 H 1 0.0000 34 H9 1.8272 -11.2862 -3.4912 H 1 0.0000 35 H10 1.1881 -9.9391 -4.4632 H 1 0.0000 36 H11 2.3097 -9.6128 -3.1198 H 1 0.0000 37 H12 5.1200 -9.3520 -6.9181 H 1 0.0000 38 H13 7.7446 -7.5954 -1.0267 H 1 0.0000 39 H14 7.8614 -6.5459 -9.8061 H 1 0.0000 40 H15 7.5452 -5.2101 -8.6723 H 1 0.0000 41 H16 5.7415 -7.5754 -9.3656 H 1 0.0000 42 H17 5.3206 -5.8472 -9.3015 H 1 0.0000 43 H18 8.5747 -9.1235 -7.3632 H 1 0.0000 44 H19 9.3318 -8.3550 -8.7798 H 1 0.0000 45 H20 7.3058 -8.3775 -9.7748 H 1 0.0000 46 H21 9.9278 -6.2770 -7.7953 H 1 0.0000 47 H22 9.4915 -6.9985 -6.2280 H 1 0.0000 48 H23 8.0041 -5.3233 -5.9583 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 3 6 1 6 6 7 1 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 12 ar 12 7 12 ar 13 11 13 1 14 13 14 2 15 13 15 1 16 8 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 16 20 1 22 20 21 2 23 17 22 1 24 22 23 1 25 17 24 1 26 24 25 1 27 1 26 1 28 1 27 1 29 1 28 1 30 2 29 1 31 2 30 1 32 3 31 1 33 4 32 1 34 4 33 1 35 5 34 1 36 5 35 1 37 5 36 1 38 6 37 1 39 15 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 22 43 1 45 22 44 1 46 23 45 1 47 24 46 1 48 24 47 1 49 25 48 1 @MOLECULE VitaminA-Ambiguous_1_1 51 51 0 0 0 SMALL NO_CHARGES VDW energy = 122.651263 @ATOM 1 C1 2.9833 2.2567 -5.6156 C.3 1 0.0000 2 C2 1.8851 1.2918 -5.3719 C.2 1 0.0000 3 C3 0.9722 0.9670 -6.4236 C.2 1 0.0000 4 C4 1.1240 1.5950 -7.7570 C.3 1 0.0000 5 O1 2.2850 1.0844 -8.3905 O.3 1 0.0000 6 C5 1.7380 0.6860 -4.0850 C.2 1 0.0000 7 C6 1.5094 -0.7217 -3.9787 C.2 1 0.0000 8 C7 1.4286 -1.5232 -5.1607 C.2 1 0.0000 9 C8 0.4733 -2.5835 -5.2425 C.2 1 0.0000 10 C9 0.3903 -3.4140 -6.4673 C.3 1 0.0000 11 C10 -0.4012 -2.8436 -4.1419 C.2 1 0.0000 12 C11 -1.6400 -3.5238 -4.3578 C.2 1 0.0000 13 C12 -2.0028 -3.9412 -5.6660 C.2 1 0.0000 14 C13 -2.3620 -2.9861 -6.5412 C.2 1 0.0000 15 C14 -2.3045 -1.5724 -6.1382 C.3 1 0.0000 16 C15 -2.8268 -3.3290 -7.9418 C.3 1 0.0000 17 C16 -3.1803 -4.8192 -8.1390 C.3 1 0.0000 18 C17 -2.0709 -5.6832 -7.5009 C.3 1 0.0000 19 C18 -1.9656 -5.4109 -5.9980 C.3 1 0.0000 20 C19 -0.6655 -5.9860 -5.4948 C.3 1 0.0000 21 C20 -3.1187 -6.0897 -5.3023 C.3 1 0.0000 22 H1 3.5704 2.3764 -4.7050 H 1 0.0000 23 H2 2.5631 3.2195 -5.9062 H 1 0.0000 24 H3 3.6240 1.8837 -6.4146 H 1 0.0000 25 H4 0.1645 0.2574 -6.2444 H 1 0.0000 26 H5 1.2189 2.6747 -7.6417 H 1 0.0000 27 H6 0.2493 1.3696 -8.3673 H 1 0.0000 28 H7 2.3216 1.5345 -9.2490 H 1 0.0000 29 H8 1.7985 1.2972 -3.1849 H 1 0.0000 30 H9 1.3968 -1.1828 -2.9983 H 1 0.0000 31 H10 2.0952 -1.3244 -6.0007 H 1 0.0000 32 H11 -0.3911 -4.1648 -6.3451 H 1 0.0000 33 H12 1.3459 -3.9073 -6.6381 H 1 0.0000 34 H13 0.1523 -2.7785 -7.3211 H 1 0.0000 35 H14 -0.1231 -2.5236 -3.1378 H 1 0.0000 36 H15 -2.3077 -3.7219 -3.5181 H 1 0.0000 37 H16 -2.6285 -0.9440 -6.9664 H 1 0.0000 38 H17 -1.2820 -1.3145 -5.8636 H 1 0.0000 39 H18 -2.9606 -1.4128 -5.2816 H 1 0.0000 40 H19 -2.0305 -3.0700 -8.6393 H 1 0.0000 41 H20 -3.7116 -2.7338 -8.1634 H 1 0.0000 42 H21 -3.2490 -5.0412 -9.2048 H 1 0.0000 43 H22 -4.1348 -5.0361 -7.6615 H 1 0.0000 44 H23 -1.1180 -5.4497 -7.9745 H 1 0.0000 45 H24 -2.3054 -6.7365 -7.6570 H 1 0.0000 46 H25 -0.5747 -5.8003 -4.4253 H 1 0.0000 47 H26 0.1666 -5.5140 -6.0179 H 1 0.0000 48 H27 -0.6473 -7.0609 -5.6793 H 1 0.0000 49 H28 -3.0563 -5.9052 -4.2300 H 1 0.0000 50 H29 -3.0739 -7.1632 -5.4880 H 1 0.0000 51 H30 -4.0591 -5.6941 -5.6862 H 1 0.0000 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 2 6 1 6 6 7 2 7 7 8 1 8 8 9 2 9 9 10 1 10 9 11 1 11 11 12 2 12 12 13 1 13 13 14 2 14 14 15 1 15 14 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 13 19 1 20 19 20 1 21 19 21 1 22 1 22 1 23 1 23 1 24 1 24 1 25 3 25 1 26 4 26 1 27 4 27 1 28 5 28 1 29 6 29 1 30 7 30 1 31 8 31 1 32 10 32 1 33 10 33 1 34 10 34 1 35 11 35 1 36 12 36 1 37 15 37 1 38 15 38 1 39 15 39 1 40 16 40 1 41 16 41 1 42 17 42 1 43 17 43 1 44 18 44 1 45 18 45 1 46 20 46 1 47 20 47 1 48 20 48 1 49 21 49 1 50 21 50 1 51 21 51 1 @MOLECULE CTI-VALS-0002137_1_1 36 39 0 0 0 SMALL NO_CHARGES VDW energy = -35.943622 @ATOM 1 C1 3.2120 -0.9834 -0.3630 C.ar 1 0.0000 2 O1 2.6193 0.2211 -0.1039 O.3 1 0.0000 3 C2 3.2882 1.2239 -0.8586 C.3 1 0.0000 4 N1 2.6210 1.4379 -2.1249 N.pl3 1 0.0000 5 C3 2.2993 0.4067 -3.0074 C.ar 1 0.0000 6 C4 1.6799 0.8195 -4.2091 C.ar 1 0.0000 7 C5 1.3703 -0.0734 -5.2326 C.ar 1 0.0000 8 C6 1.6901 -1.4107 -5.0857 C.ar 1 0.0000 9 C7 2.3155 -1.8416 -3.9156 C.ar 1 0.0000 10 C8 2.6389 -0.9586 -2.8518 C.ar 1 0.0000 11 C9 3.2590 -1.5291 -1.6381 C.ar 1 0.0000 12 N2 3.8908 -2.7150 -1.7715 N.ar 1 0.0000 13 N3 4.4342 -3.3298 -0.6709 N.ar 1 0.0000 14 C10 4.3263 -2.7497 0.5403 C.ar 1 0.0000 15 N4 3.7243 -1.5709 0.7417 N.ar 1 0.0000 16 S1 5.0310 -3.6340 1.8830 S.3 1 0.0000 17 C11 3.6676 -3.2801 3.0383 C.3 1 0.0000 18 C12 4.1882 -2.4403 4.1936 C.3 1 0.0000 19 C13 3.1118 -2.3119 5.2489 C.3 1 0.0000 20 C14 3.2920 2.4940 -0.0880 C.ar 1 0.0000 21 C15 4.2512 2.7115 0.9153 C.ar 1 0.0000 22 C16 4.2463 3.9034 1.6498 C.ar 1 0.0000 23 C17 3.2888 4.8871 1.3868 C.ar 1 0.0000 24 C18 2.3387 4.6725 0.3833 C.ar 1 0.0000 25 C19 2.3359 3.4894 -0.3551 C.ar 1 0.0000 26 O2 5.1320 4.0923 2.5741 O.3 1 0.0000 27 H1 4.3148 0.9078 -1.0436 H 1 0.0000 28 H2 2.4221 2.4153 -2.2834 H 1 0.0000 29 H3 3.2641 -4.2166 3.4226 H 1 0.0000 30 H4 2.8819 -2.7329 2.5173 H 1 0.0000 31 H5 4.4604 -1.4500 3.8293 H 1 0.0000 32 H6 5.0654 -2.9216 4.6267 H 1 0.0000 33 H7 3.4849 -1.7100 6.0773 H 1 0.0000 34 H8 2.8396 -3.3022 5.6131 H 1 0.0000 35 H9 2.2346 -1.8302 4.8167 H 1 0.0000 36 H10 4.9333 4.9697 2.9365 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 10 11 1 12 1 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 1 15 ar 18 14 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 3 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 3 27 1 31 4 28 1 32 17 29 1 33 17 30 1 34 18 31 1 35 18 32 1 36 19 33 1 37 19 34 1 38 19 35 1 39 26 36 1 @MOLECULE 0115080146_1_1 20 20 0 0 0 SMALL NO_CHARGES VDW energy = -37.199894 @ATOM 1 S1 -0.2761 5.3106 0.6744 S.o2 1 0.0000 2 C1 -0.7571 3.7080 0.2344 C.2 1 0.0000 3 C2 -0.6599 3.5297 -1.0890 C.2 1 0.0000 4 C3 -0.1728 4.7179 -1.8768 C.3 1 0.0000 5 C4 -0.3366 5.9497 -0.9877 C.3 1 0.0000 6 C5 1.3000 4.5320 -2.2480 C.3 1 0.0000 7 C6 1.7490 5.6800 -3.0887 C.2 1 0.0000 8 O1 0.9659 6.5739 -3.3714 O.2 1 0.0000 9 N1 3.0405 5.7318 -3.5427 N.am 1 0.0000 10 O2 1.0523 5.3639 1.2531 O.2 1 0.0000 11 O3 -1.2184 5.9598 1.5649 O.2 1 0.0000 12 H1 -1.0947 2.9315 0.9048 H 1 0.0000 13 H2 -0.9004 2.6174 -1.6146 H 1 0.0000 14 H3 -0.7652 4.8317 -2.7847 H 1 0.0000 15 H4 -1.2924 6.4379 -1.1782 H 1 0.0000 16 H5 0.4741 6.6581 -1.1578 H 1 0.0000 17 H6 1.4199 3.6032 -2.8066 H 1 0.0000 18 H7 1.9007 4.4894 -1.3393 H 1 0.0000 19 H8 3.6945 4.9861 -3.3067 H 1 0.0000 20 H9 3.3478 6.5169 -4.1168 H 1 0.0000 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 1 5 1 6 4 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 1 10 2 11 1 11 2 12 2 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 9 19 1 20 9 20 1 @MOLECULE 7322458_1_1 33 35 0 0 0 SMALL NO_CHARGES VDW energy = 73.603128 @ATOM 1 C1 5.4522 -10.0114 -4.8781 C.2 1 0.0000 2 O1 4.6680 -9.8100 -5.9650 O.3 1 0.0000 3 C2 4.5856 -8.4016 -6.1017 C.3 1 0.0000 4 C3 5.6675 -7.9258 -7.0123 C.2 1 0.0000 5 C4 6.9360 -7.4935 -6.4667 C.ar 1 0.0000 6 C5 8.0685 -7.4945 -7.2835 C.ar 1 0.0000 7 C6 9.3003 -7.0905 -6.7597 C.ar 1 0.0000 8 C7 9.3975 -6.6831 -5.4262 C.ar 1 0.0000 9 C8 8.2533 -6.6812 -4.6209 C.ar 1 0.0000 10 C9 7.0194 -7.0827 -5.1360 C.ar 1 0.0000 11 C10 8.3594 -6.2491 -3.2132 C.3 1 0.0000 12 C11 10.6952 -6.2576 -4.8642 C.3 1 0.0000 13 O2 5.4817 -7.9006 -8.2201 O.2 1 0.0000 14 C12 3.2632 -8.0350 -6.6702 C.ar 1 0.0000 15 C13 2.6573 -6.8128 -6.3301 C.ar 1 0.0000 16 C14 1.4070 -6.4736 -6.8561 C.ar 1 0.0000 17 C15 0.7510 -7.3469 -7.7271 C.ar 1 0.0000 18 C16 1.3552 -8.5614 -8.0711 C.ar 1 0.0000 19 C17 2.6042 -8.9068 -7.5525 C.ar 1 0.0000 20 C18 6.6880 -10.7720 -5.0020 C.ar 1 0.0000 21 C19 7.0957 -11.2459 -6.2866 C.ar 1 0.0000 22 N1 8.2500 -11.9274 -6.4804 N.ar 1 0.0000 23 C20 8.9715 -12.1554 -5.3572 C.ar 1 0.0000 24 C21 8.5695 -11.7121 -4.1039 C.ar 1 0.0000 25 N2 7.4262 -11.0168 -3.9061 N.ar 1 0.0000 26 O3 5.1223 -9.5548 -3.7937 O.2 1 0.0000 27 H1 4.7028 -7.9337 -5.1231 H 1 0.0000 28 H2 7.3807 -6.3104 -2.7385 H 1 0.0000 29 H3 8.7200 -5.2214 -3.1759 H 1 0.0000 30 H4 9.0604 -6.8982 -2.6876 H 1 0.0000 31 H5 10.5645 -5.9800 -3.8192 H 1 0.0000 32 H6 11.0688 -5.3992 -5.4249 H 1 0.0000 33 H7 11.4091 -7.0770 -4.9376 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 9 11 1 12 8 12 1 13 4 13 2 14 3 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 1 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 1 26 2 29 3 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 12 32 1 35 12 33 1 @MOLECULE 122972_1_1 25 28 0 0 0 SMALL NO_CHARGES VDW energy = 107.115914 @ATOM 1 S1 -3.3476 -5.6612 1.2585 S.o2 1 0.0000 2 O1 -2.0376 -5.1180 0.9559 O.2 1 0.0000 3 O2 -3.8653 -5.0344 2.4591 O.2 1 0.0000 4 C1 -3.2170 -7.4100 1.5140 C.3 1 0.0000 5 C2 -3.0403 -7.7907 3.0228 C.3 1 0.0000 6 C3 -2.6592 -9.3058 2.9488 C.3 1 0.0000 7 C4 -1.5391 -9.1278 1.9431 C.3 1 0.0000 8 C5 -0.9190 -7.7902 2.1890 C.3 1 0.0000 9 C6 -1.8873 -7.9711 1.0619 C.3 1 0.0000 10 C7 -1.6525 -7.1552 3.3494 C.3 1 0.0000 11 Cl1 -1.6706 -5.3896 3.2638 Cl 1 0.0000 12 C8 -4.4450 -5.3430 -0.0930 C.ar 1 0.0000 13 C9 -5.7797 -4.9739 0.1486 C.ar 1 0.0000 14 C10 -6.6498 -4.7340 -0.9193 C.ar 1 0.0000 15 C11 -6.1972 -4.8562 -2.2365 C.ar 1 0.0000 16 C12 -4.8669 -5.2162 -2.4774 C.ar 1 0.0000 17 C13 -3.9907 -5.4565 -1.4174 C.ar 1 0.0000 18 H1 -4.0670 -7.9095 1.0489 H 1 0.0000 19 H2 -3.8623 -7.5293 3.6882 H 1 0.0000 20 H3 -3.4714 -9.9278 2.5723 H 1 0.0000 21 H4 -2.3105 -9.7012 3.9035 H 1 0.0000 22 H5 -0.9558 -9.9731 1.5773 H 1 0.0000 23 H6 0.1409 -7.6078 2.0099 H 1 0.0000 24 H7 -1.5710 -7.9269 0.0204 H 1 0.0000 25 H8 -1.2620 -7.4676 4.3179 H 1 0.0000 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 4 9 1 10 7 9 1 11 8 10 1 12 5 10 1 13 10 11 1 14 1 12 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 12 17 ar 21 4 18 1 22 5 19 1 23 6 20 1 24 6 21 1 25 7 22 1 26 8 23 1 27 9 24 1 28 10 25 1 @MOLECULE 123057_1_1 26 26 0 0 0 SMALL NO_CHARGES VDW energy = -76.774180 @ATOM 1 N1 -3.4867 4.0224 -8.7983 N.am 1 0.0000 2 C1 -4.2320 4.7410 -7.9030 C.2 1 0.0000 3 O1 -5.5683 4.5342 -7.8140 O.3 1 0.0000 4 C2 -6.0298 5.5106 -6.8944 C.3 1 0.0000 5 O2 -3.6930 5.5690 -7.1845 O.2 1 0.0000 6 C3 -2.0750 4.3340 -8.9880 C.3 1 0.0000 7 C4 -1.5415 3.5225 -10.1761 C.3 1 0.0000 8 C5 -1.5473 2.0261 -9.8741 C.3 1 0.0000 9 C6 -0.7891 1.7080 -8.5884 C.3 1 0.0000 10 C7 -1.3229 2.5111 -7.4054 C.3 1 0.0000 11 C8 -1.3167 4.0108 -7.6949 C.3 1 0.0000 12 H1 -3.9187 3.2685 -9.3327 H 1 0.0000 13 H2 -7.1076 5.4083 -6.7674 H 1 0.0000 14 H3 -5.8010 6.5058 -7.2748 H 1 0.0000 15 H4 -5.5361 5.3663 -5.9336 H 1 0.0000 16 H5 -1.9636 5.3961 -9.2069 H 1 0.0000 17 H6 -0.5205 3.8378 -10.3908 H 1 0.0000 18 H7 -2.1708 3.7118 -11.0450 H 1 0.0000 19 H8 -1.0761 1.4960 -10.7021 H 1 0.0000 20 H9 -2.5790 1.6905 -9.7680 H 1 0.0000 21 H10 0.2650 1.9473 -8.7315 H 1 0.0000 22 H11 -0.8935 0.6448 -8.3699 H 1 0.0000 23 H12 -0.6967 2.3167 -6.5352 H 1 0.0000 24 H13 -2.3451 2.1957 -7.1969 H 1 0.0000 25 H14 -0.2847 4.3486 -7.7947 H 1 0.0000 26 H15 -1.7918 4.5346 -6.8647 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 2 5 2 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 6 11 1 12 1 12 1 13 4 13 1 14 4 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 @MOLECULE 123083_1_1 39 42 0 0 0 SMALL NO_CHARGES VDW energy = 7.107546 @ATOM 1 C1 4.8317 1.5651 -1.0056 C.3 1 0.0000 2 O1 5.2736 1.4389 0.3348 O.3 1 0.0000 3 C2 3.4500 0.9240 -1.1490 C.3 1 0.0000 4 C3 2.9235 1.0544 -2.5573 C.3 1 0.0000 5 C4 1.4614 0.7629 -2.3572 C.3 1 0.0000 6 C5 1.1076 1.7653 -1.2716 C.3 1 0.0000 7 C6 2.3685 1.7128 -0.3495 C.3 1 0.0000 8 N1 0.9143 3.1070 -1.8301 N.ar 1 0.0000 9 C7 0.8703 3.3485 -2.9897 C.ar 1 0.0000 10 N2 0.6787 4.6894 -3.1763 N.ar 1 0.0000 11 C8 0.6106 5.2717 -1.9402 C.ar 1 0.0000 12 C9 0.7665 4.2248 -1.0513 C.ar 1 0.0000 13 N3 0.7557 4.3818 0.2834 N.ar 1 0.0000 14 C10 0.5820 5.6547 0.6565 C.ar 1 0.0000 15 N4 0.4220 6.7368 -0.1336 N.ar 1 0.0000 16 C11 0.4320 6.5548 -1.4703 C.ar 1 0.0000 17 N5 0.2690 7.5932 -2.4561 N.3 1 0.0000 18 O2 0.9935 0.8622 -3.6884 O.3 1 0.0000 19 C12 2.0692 0.2155 -4.4335 C.3 1 0.0000 20 O3 3.2486 0.1318 -3.5754 O.3 1 0.0000 21 C13 2.3928 1.0245 -5.6634 C.3 1 0.0000 22 C14 1.6405 -1.1719 -4.8423 C.3 1 0.0000 23 H1 4.7722 2.6206 -1.2708 H 1 0.0000 24 H2 5.5358 1.0629 -1.6691 H 1 0.0000 25 H3 5.3029 0.4837 0.5007 H 1 0.0000 26 H4 3.4981 -0.1180 -0.8357 H 1 0.0000 27 H5 3.0581 2.0744 -2.9173 H 1 0.0000 28 H6 1.3278 -0.2543 -1.9871 H 1 0.0000 29 H7 0.2100 1.4634 -0.7317 H 1 0.0000 30 H8 2.1361 1.1967 0.5822 H 1 0.0000 31 H9 2.7204 2.7210 -0.1292 H 1 0.0000 32 H10 0.2897 7.3616 -3.4494 H 1 0.0000 33 H11 0.1340 8.5596 -2.1607 H 1 0.0000 34 H12 3.1966 0.5395 -6.2170 H 1 0.0000 35 H13 2.7093 2.0255 -5.3679 H 1 0.0000 36 H14 1.5081 1.0961 -6.2958 H 1 0.0000 37 H15 2.4463 -1.6519 -5.3979 H 1 0.0000 38 H16 0.7528 -1.1063 -5.4719 H 1 0.0000 39 H17 1.4120 -1.7584 -3.9518 H 1 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 3 7 1 8 6 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 8 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 11 16 ar 19 16 17 1 20 5 18 1 21 18 19 1 22 19 20 1 23 4 20 1 24 19 21 1 25 19 22 1 26 1 23 1 27 1 24 1 28 2 25 1 29 3 26 1 30 4 27 1 31 5 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 17 32 1 36 17 33 1 37 21 34 1 38 21 35 1 39 21 36 1 40 22 37 1 41 22 38 1 42 22 39 1 @MOLECULE 123149_1_1 33 34 0 0 0 SMALL NO_CHARGES VDW energy = 36.290504 @ATOM 1 N1 3.3297 -0.6513 -4.2758 N.2 1 0.0000 2 N2 4.6000 -1.0790 -4.3419 N.2 1 0.0000 3 N3 5.8703 -1.5068 -4.4080 N.pl3 1 0.0000 4 C1 6.7580 -0.5559 -3.6244 C.3 1 0.0000 5 C2 8.2283 -0.9412 -3.8240 C.3 1 0.0000 6 O1 8.5722 -0.9371 -5.2150 O.3 1 0.0000 7 C3 7.7958 -1.8947 -5.9449 C.3 1 0.0000 8 C4 6.3009 -1.5660 -5.8616 C.3 1 0.0000 9 C5 2.0595 -0.2235 -4.2096 C.ar 1 0.0000 10 C6 1.3910 0.0210 -3.0630 C.ar 1 0.0000 11 N4 0.1680 0.4210 -3.5360 N.ar 1 0.0000 12 N5 0.0660 0.4440 -4.8740 N.ar 1 0.0000 13 C7 1.2670 0.0230 -5.2940 C.ar 1 0.0000 14 C8 1.7150 -0.1630 -6.6910 C.2 1 0.0000 15 O2 1.6530 -1.3885 -7.2659 O.3 1 0.0000 16 C9 0.6056 -1.2941 -8.2169 C.3 1 0.0000 17 O3 2.1420 0.7894 -7.3279 O.2 1 0.0000 18 C10 1.7104 -0.0590 -1.6180 C.3 1 0.0000 19 H1 6.5080 -0.6165 -2.5652 H 1 0.0000 20 H2 6.5990 0.4628 -3.9781 H 1 0.0000 21 H3 8.3941 -1.9392 -3.4182 H 1 0.0000 22 H4 8.8596 -0.2250 -3.2980 H 1 0.0000 23 H5 7.9668 -2.8863 -5.5257 H 1 0.0000 24 H6 8.1058 -1.8830 -6.9898 H 1 0.0000 25 H7 5.7309 -2.3390 -6.3770 H 1 0.0000 26 H8 6.1154 -0.6013 -6.3338 H 1 0.0000 27 H9 -0.6984 0.7038 -5.4809 H 1 0.0000 28 H10 0.4925 -2.2504 -8.7287 H 1 0.0000 29 H11 0.8453 -0.5201 -8.9455 H 1 0.0000 30 H12 -0.3244 -1.0403 -7.7098 H 1 0.0000 31 H13 0.8395 0.2428 -1.0362 H 1 0.0000 32 H14 2.5453 0.6046 -1.3932 H 1 0.0000 33 H15 1.9812 -1.0833 -1.3620 H 1 0.0000 @BOND 1 1 2 2 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 1 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 9 13 ar 15 13 14 1 16 14 15 1 17 15 16 1 18 14 17 2 19 10 18 1 20 4 19 1 21 4 20 1 22 5 21 1 23 5 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 12 27 1 29 16 28 1 30 16 29 1 31 16 30 1 32 18 31 1 33 18 32 1 34 18 33 1