@MOLECULE 1afk_ligand_1_1 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -263.185824 @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 -1.6082 3.9674 8.4723 P.3 1 0.0000 4 O2 -2.1286 2.8959 9.5867 O.3 1 0.0000 5 C1 -1.3161 3.1281 10.7253 C.3 1 0.0000 6 C2 -1.5995 2.0587 11.7802 C.3 1 0.0000 7 C3 -0.7037 2.2628 12.9823 C.3 1 0.0000 8 C4 -0.5559 0.8563 13.5075 C.3 1 0.0000 9 C5 -0.5077 0.0435 12.2242 C.3 1 0.0000 10 O3 -1.3013 0.7558 11.2561 O.3 1 0.0000 11 N1 0.8748 -0.0815 11.7535 N.ar 1 0.0000 12 C6 1.2639 -1.0055 10.8195 C.ar 1 0.0000 13 C7 2.6202 -0.8041 10.6495 C.ar 1 0.0000 14 N2 2.9272 0.2269 11.4975 N.ar 1 0.0000 15 C8 1.7726 0.5956 12.1290 C.ar 1 0.0000 16 C9 3.3299 -1.5882 9.7661 C.ar 1 0.0000 17 N3 2.6511 -2.5330 9.0859 N.ar 1 0.0000 18 C10 1.3277 -2.6589 9.3185 C.ar 1 0.0000 19 N4 0.5685 -1.9454 10.1573 N.ar 1 0.0000 20 N5 4.7439 -1.4818 9.5054 N.3 1 0.0000 21 O4 0.6534 0.7071 14.2618 O.3 1 0.0000 22 O5 0.5499 2.8056 12.6026 O.3 1 0.0000 23 P3 1.3304 3.0902 14.0062 P.3 1 0.0000 24 O6 2.3282 1.9873 14.2602 O.2 1 0.0000 25 O7 0.3285 3.1332 15.1366 O.2 1 0.0000 26 O8 2.0506 4.4147 13.9221 O.2 1 0.0000 27 O9 -1.4783 5.3314 9.1081 O.2 1 0.0000 28 O10 -2.6014 4.0336 7.3375 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 -0.2662 3.0840 10.4362 H 1 0.0000 33 H2 -1.5387 4.1122 11.1358 H 1 0.0000 34 H3 -2.6453 2.1103 12.0810 H 1 0.0000 35 H4 -1.1726 2.9146 13.7197 H 1 0.0000 36 H5 -1.4070 0.5731 14.1241 H 1 0.0000 37 H6 -0.9255 -0.9500 12.3934 H 1 0.0000 38 H7 5.1852 -2.1070 8.8308 H 1 0.0000 39 H8 5.3007 -0.7809 9.9938 H 1 0.0000 40 H9 0.6554 -0.2188 14.5514 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 = -422.132264 @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 -1.5057 4.1911 8.4937 P.3 1 0.0000 4 O2 -2.0945 3.2831 9.7142 O.3 1 0.0000 5 C1 -1.3473 3.6734 10.8543 C.3 1 0.0000 6 C2 -1.8373 2.8953 12.0756 C.3 1 0.0000 7 C3 -1.4088 3.5964 13.3459 C.3 1 0.0000 8 C4 -1.2845 2.4461 14.3140 C.3 1 0.0000 9 C5 -0.7323 1.3438 13.4253 C.3 1 0.0000 10 O3 -1.2424 1.5889 12.1009 O.3 1 0.0000 11 N1 0.7330 1.3818 13.4195 N.ar 1 0.0000 12 C6 1.5035 0.3638 12.9218 C.ar 1 0.0000 13 C7 2.8105 0.7761 13.0966 C.ar 1 0.0000 14 N2 2.7101 2.0094 13.6840 N.ar 1 0.0000 15 C8 1.3799 2.2836 13.8364 C.ar 1 0.0000 16 C9 3.8503 -0.0359 12.6987 C.ar 1 0.0000 17 N3 3.5375 -1.2200 12.1363 N.ar 1 0.0000 18 C10 2.2327 -1.5399 12.0080 C.ar 1 0.0000 19 N4 1.1686 -0.8147 12.3700 N.ar 1 0.0000 20 N5 5.2516 0.2762 12.8321 N.3 1 0.0000 21 O4 -0.3860 2.7549 15.3670 O.3 1 0.0000 22 P3 -0.4917 1.4920 16.3926 P.3 1 0.0000 23 O5 -0.2364 0.2086 15.6364 O.2 1 0.0000 24 O6 -1.8709 1.4511 17.0013 O.2 1 0.0000 25 O7 0.5386 1.6432 17.4858 O.2 1 0.0000 26 O8 -0.1538 4.2687 13.1710 O.3 1 0.0000 27 O9 -1.1740 5.5719 9.0087 O.2 1 0.0000 28 O10 -2.5423 4.2968 7.4015 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 -0.2920 3.4592 10.6866 H 1 0.0000 33 H2 -1.4784 4.7410 11.0265 H 1 0.0000 34 H3 -2.9230 2.8112 12.0437 H 1 0.0000 35 H4 -2.1610 4.3132 13.6759 H 1 0.0000 36 H5 -2.2526 2.1725 14.7294 H 1 0.0000 37 H6 -1.0694 0.3696 13.7825 H 1 0.0000 38 H7 5.9539 -0.3882 12.5068 H 1 0.0000 39 H8 5.5389 1.1611 13.2495 H 1 0.0000 40 H9 0.0305 4.6824 14.0280 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 = -95.434433 @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 5.3431 6.5286 23.8722 N.am 1 0.0000 14 C11 4.4551 6.3059 24.9708 C.3 1 0.0000 15 C12 4.7001 4.8321 25.2633 C.3 1 0.0000 16 C13 5.0989 4.2744 23.9024 C.3 1 0.0000 17 C14 5.9292 5.4014 23.3088 C.2 1 0.0000 18 O1 6.8719 5.3966 22.5468 O.2 1 0.0000 19 N4 5.8907 3.0578 24.0453 N.3 1 0.0000 20 S1 5.7177 2.1266 22.6917 S.o2 1 0.0000 21 O2 6.0865 2.9012 21.5220 O.2 1 0.0000 22 O3 4.3372 1.6994 22.5726 O.2 1 0.0000 23 C15 6.7616 0.7146 22.8136 C.ar 1 0.0000 24 S2 8.4263 0.8265 23.0891 S.2 1 0.0000 25 C16 8.6345 -0.8768 22.9918 C.ar 1 0.0000 26 C17 7.4083 -1.5025 22.7835 C.ar 1 0.0000 27 C18 6.3332 -0.5666 22.6995 C.ar 1 0.0000 28 N5 7.2855 -2.8508 22.6805 N.ar 1 0.0000 29 C19 8.3998 -3.5869 22.7774 C.ar 1 0.0000 30 C20 9.6668 -3.0451 22.9899 C.ar 1 0.0000 31 C21 9.8152 -1.6486 23.1003 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 5.4497 7.8764 22.3019 H 1 0.0000 35 H4 4.9495 8.5628 23.8657 H 1 0.0000 36 H5 3.4186 6.4882 24.6883 H 1 0.0000 37 H6 4.7147 6.9295 25.8257 H 1 0.0000 38 H7 3.7948 4.3504 25.6330 H 1 0.0000 39 H8 5.5036 4.7046 25.9895 H 1 0.0000 40 H9 4.2214 4.0672 23.2909 H 1 0.0000 41 H10 5.5686 2.5368 24.8600 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 1f0r_ligand_2_1 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -48.736484 @ATOM 1 C1 6.6360 5.7990 3.0360 C.ar 1 0.0000 2 C2 6.5680 6.0324 1.6081 C.ar 1 0.0000 3 C3 6.6260 7.4200 1.0690 C.ar 1 0.0000 4 C4 6.7490 8.5020 1.9630 C.ar 1 0.0000 5 C5 6.8170 8.2450 3.3990 C.ar 1 0.0000 6 C6 6.7610 6.9070 3.9140 C.ar 1 0.0000 7 C7 6.9370 9.3430 4.2970 C.ar 1 0.0000 8 C8 6.9840 10.6370 3.7440 C.ar 1 0.0000 9 N1 6.9200 10.8880 2.3920 N.ar 1 0.0000 10 C9 6.8050 9.8440 1.5020 C.ar 1 0.0000 11 N2 6.7360 10.0480 0.0772 N.3 1 0.0000 12 C10 6.4390 4.8820 0.6770 C.3 1 0.0000 13 N3 6.8942 5.2657 -0.6191 N.am 1 0.0000 14 C11 6.6073 4.6475 -1.9060 C.3 1 0.0000 15 C12 7.5593 5.3289 -2.8792 C.3 1 0.0000 16 C13 7.7438 6.7107 -2.2680 C.3 1 0.0000 17 C14 7.7666 6.4166 -0.7755 C.2 1 0.0000 18 O1 8.3415 6.9544 0.1462 O.2 1 0.0000 19 N4 8.9979 7.3139 -2.7029 N.3 1 0.0000 20 S1 8.7234 8.8723 -3.1794 S.o2 1 0.0000 21 O2 7.7072 9.4647 -2.3316 O.2 1 0.0000 22 O3 8.2721 8.8844 -4.5572 O.2 1 0.0000 23 C15 10.2153 9.7983 -3.0419 C.ar 1 0.0000 24 S2 11.1758 9.7837 -1.6515 S.2 1 0.0000 25 C16 12.2836 10.9209 -2.3112 C.ar 1 0.0000 26 C17 11.9065 11.2643 -3.6067 C.ar 1 0.0000 27 C18 10.7183 10.5926 -4.0191 C.ar 1 0.0000 28 N5 12.6163 12.1408 -4.3653 N.ar 1 0.0000 29 C19 13.7113 12.6887 -3.8203 C.ar 1 0.0000 30 C20 14.1631 12.3975 -2.5358 C.ar 1 0.0000 31 C21 13.4427 11.4918 -1.7335 C.ar 1 0.0000 32 H1 6.6510 9.2475 -0.5491 H 1 0.0000 33 H2 6.7721 10.9930 -0.3050 H 1 0.0000 34 H3 7.0423 4.0501 1.0412 H 1 0.0000 35 H4 5.3950 4.5755 0.6196 H 1 0.0000 36 H5 5.5703 4.8232 -2.1941 H 1 0.0000 37 H6 6.7978 3.5747 -1.8679 H 1 0.0000 38 H7 7.1190 5.3963 -3.8742 H 1 0.0000 39 H8 8.5088 4.7952 -2.9365 H 1 0.0000 40 H9 6.9146 7.3682 -2.5265 H 1 0.0000 41 H10 9.6639 7.3078 -1.9308 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 = 85.908328 @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 -0.5405 5.3359 3.5780 C.3 1 0.0000 9 C7 0.7026 7.4657 4.0661 C.3 1 0.0000 10 C8 1.3507 8.0091 2.8373 C.2 1 0.0000 11 O1 2.5594 8.1881 2.8129 O.2 1 0.0000 12 O2 0.6748 8.2732 1.8548 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 4.3823 2.0874 2.8208 C.ar 1 0.0000 16 C10 3.2498 1.4868 2.2449 C.ar 1 0.0000 17 C11 3.0572 0.1047 2.3434 C.ar 1 0.0000 18 C12 3.9906 -0.6898 3.0130 C.ar 1 0.0000 19 C13 5.1220 -0.0929 3.5808 C.ar 1 0.0000 20 C14 5.3244 1.2852 3.4867 C.ar 1 0.0000 21 C15 1.8855 -0.5002 1.7484 C.2 1 0.0000 22 N3 1.8671 -0.8956 0.5211 N.2 1 0.0000 23 C16 0.6050 -1.4457 0.3078 C.3 1 0.0000 24 C17 -0.1617 -1.3553 1.6243 C.3 1 0.0000 25 N4 0.7285 -0.6874 2.4565 N.pl3 1 0.0000 26 C18 0.5134 -0.2565 3.8154 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.8702 4.8584 7.4186 C.ar 1 0.0000 29 C20 4.8495 6.2291 7.7267 C.ar 1 0.0000 30 C21 6.0477 6.9378 7.8658 C.ar 1 0.0000 31 C22 7.2731 6.2875 7.7026 C.ar 1 0.0000 32 C23 7.2937 4.9208 7.4022 C.ar 1 0.0000 33 C24 6.1037 4.2041 7.2629 C.ar 1 0.0000 34 C25 8.5877 4.2394 7.2330 C.3 1 0.0000 35 N5 9.3965 4.4369 8.4221 N.3 1 0.0000 36 N6 9.2776 4.7903 6.0815 N.3 1 0.0000 37 O5 3.7168 6.8355 7.8825 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.3732 4.2583 3.5860 H 1 0.0000 40 H2 -0.8069 5.6545 2.5708 H 1 0.0000 41 H3 -1.3500 5.5832 4.2642 H 1 0.0000 42 H4 1.2703 7.7734 4.9439 H 1 0.0000 43 H5 -0.3155 7.8468 4.1394 H 1 0.0000 44 H6 0.6991 -2.4882 0.0034 H 1 0.0000 45 H7 0.0801 -0.8871 -0.4671 H 1 0.0000 46 H8 -0.3926 -2.3456 2.0132 H 1 0.0000 47 H9 -1.0839 -0.7877 1.5027 H 1 0.0000 48 H10 1.4105 0.2392 4.1864 H 1 0.0000 49 H11 0.2911 -1.1210 4.4398 H 1 0.0000 50 H12 -0.3249 0.4398 3.8466 H 1 0.0000 51 H13 8.4189 3.1741 7.0807 H 1 0.0000 52 H14 9.5541 5.4333 8.5637 H 1 0.0000 53 H15 10.2927 3.9644 8.3036 H 1 0.0000 54 H16 9.4345 5.7887 6.2239 H 1 0.0000 55 H17 8.7074 4.6521 5.2462 H 1 0.0000 56 H18 3.9501 7.7546 8.0847 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 1fjs_ligand_2_1 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 81.221857 @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 -0.5772 5.3366 3.7043 C.3 1 0.0000 9 C7 0.7394 7.4651 3.9398 C.3 1 0.0000 10 C8 1.1683 7.8902 2.5756 C.2 1 0.0000 11 O1 2.3521 8.0819 2.3401 O.2 1 0.0000 12 O2 0.3377 8.0446 1.6935 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 4.4924 2.0850 2.9059 C.ar 1 0.0000 16 C10 5.4758 1.4085 3.6477 C.ar 1 0.0000 17 C11 5.4051 0.0210 3.8125 C.ar 1 0.0000 18 C12 4.3548 -0.7026 3.2431 C.ar 1 0.0000 19 C13 3.3716 -0.0282 2.5101 C.ar 1 0.0000 20 C14 3.4320 1.3563 2.3411 C.ar 1 0.0000 21 C15 6.4257 -0.6633 4.5761 C.2 1 0.0000 22 N3 6.3383 -0.8163 5.8534 N.2 1 0.0000 23 C16 7.4675 -1.5363 6.2378 C.3 1 0.0000 24 C17 8.2698 -1.8370 4.9749 C.3 1 0.0000 25 N4 7.5434 -1.1879 3.9839 N.pl3 1 0.0000 26 C18 7.8700 -1.0679 2.5848 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 3.2091 2.9151 7.5976 C.ar 1 0.0000 29 C20 4.0466 1.7892 7.5258 C.ar 1 0.0000 30 C21 3.5510 0.5212 7.8479 C.ar 1 0.0000 31 C22 2.2211 0.3655 8.2460 C.ar 1 0.0000 32 C23 1.3889 1.4879 8.3237 C.ar 1 0.0000 33 C24 1.8741 2.7579 8.0061 C.ar 1 0.0000 34 C25 -0.0114 1.3190 8.7456 C.3 1 0.0000 35 N5 -0.8903 1.8915 7.7422 N.3 1 0.0000 36 N6 -0.2196 1.9940 10.0130 N.3 1 0.0000 37 O5 5.2805 1.9286 7.1610 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.4341 4.2594 3.7956 H 1 0.0000 40 H2 -0.8927 5.5762 2.6895 H 1 0.0000 41 H3 -1.3408 5.6629 4.4097 H 1 0.0000 42 H4 1.4590 7.8227 4.6759 H 1 0.0000 43 H5 -0.2430 7.8825 4.1588 H 1 0.0000 44 H6 7.1699 -2.4677 6.7196 H 1 0.0000 45 H7 8.0694 -0.9462 6.9288 H 1 0.0000 46 H8 8.3183 -2.9081 4.7861 H 1 0.0000 47 H9 9.2796 -1.4338 5.0467 H 1 0.0000 48 H10 7.0926 -0.4965 2.0773 H 1 0.0000 49 H11 7.9397 -2.0604 2.1416 H 1 0.0000 50 H12 8.8256 -0.5541 2.4783 H 1 0.0000 51 H13 -0.2303 0.2579 8.8582 H 1 0.0000 52 H14 -0.6852 2.8838 7.6376 H 1 0.0000 53 H15 -1.8601 1.7739 8.0356 H 1 0.0000 54 H16 -0.0131 2.9879 9.9076 H 1 0.0000 55 H17 0.3999 1.5916 10.7175 H 1 0.0000 56 H18 5.6521 1.0334 7.1861 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 = 97.109737 @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 5.0694 4.9699 -0.2569 C.ar 1 0.0000 12 C12 3.8892 5.5952 0.1586 C.ar 1 0.0000 13 C13 3.9407 6.8125 0.8430 C.ar 1 0.0000 14 C14 5.1827 7.3998 1.1119 C.ar 1 0.0000 15 C15 6.3657 6.7832 0.7030 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 6.1081 2.9711 1.4304 C.ar 1 0.0000 19 C19 5.0394 2.2318 1.9465 C.ar 1 0.0000 20 C20 4.3321 1.3490 1.1260 C.ar 1 0.0000 21 C21 4.7014 1.2122 -0.2165 C.ar 1 0.0000 22 C22 5.7672 1.9450 -0.7419 C.ar 1 0.0000 23 O1 3.2878 0.6239 1.6250 O.3 1 0.0000 24 C23 3.7771 -0.7028 1.7261 C.3 1 0.0000 25 C24 2.8069 -1.5397 2.5429 C.3 1 0.0000 26 N1 2.3346 -2.6628 1.7376 N.4 1 0.0000 27 C25 1.6375 -3.6139 2.6011 C.3 1 0.0000 28 C26 0.3152 -3.8838 1.8959 C.3 1 0.0000 29 C27 0.0482 -2.5822 1.1522 C.3 1 0.0000 30 C28 1.4394 -2.1654 0.6981 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 4.7508 -0.6944 2.2152 H 1 0.0000 37 H6 3.8751 -1.1308 0.7278 H 1 0.0000 38 H7 1.9569 -0.9239 2.8408 H 1 0.0000 39 H8 3.3112 -1.9168 3.4323 H 1 0.0000 40 H9 3.1321 -3.1268 1.3013 H 1 0.0000 41 H10 1.4662 -3.1826 3.5866 H 1 0.0000 42 H11 2.2134 -4.5339 2.7009 H 1 0.0000 43 H12 -0.4766 -4.0927 2.6164 H 1 0.0000 44 H13 0.4048 -4.7199 1.2025 H 1 0.0000 45 H14 -0.3898 -1.8349 1.8130 H 1 0.0000 46 H15 -0.6104 -2.7460 0.3003 H 1 0.0000 47 H16 1.5079 -1.0798 0.6195 H 1 0.0000 48 H17 1.6808 -2.6158 -0.2648 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 ERinh4_2_1 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 99.480529 @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 5.1339 5.4270 -0.7411 C.ar 1 0.0000 12 C12 3.9574 6.0559 -0.3208 C.ar 1 0.0000 13 C13 3.9471 6.8211 0.8485 C.ar 1 0.0000 14 C14 5.1229 6.9510 1.5973 C.ar 1 0.0000 15 C15 6.3012 6.3262 1.1873 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 5.8531 3.2363 1.2713 C.ar 1 0.0000 19 C19 4.7847 2.4993 1.7915 C.ar 1 0.0000 20 C20 4.3311 1.3542 1.1312 C.ar 1 0.0000 21 C21 4.9539 0.9523 -0.0553 C.ar 1 0.0000 22 C22 6.0218 1.6803 -0.5831 C.ar 1 0.0000 23 O1 3.2884 0.6303 1.6351 O.3 1 0.0000 24 C23 2.5864 0.1571 0.4979 C.3 1 0.0000 25 C24 1.3392 -0.5864 0.9456 C.3 1 0.0000 26 N1 0.2897 0.3752 1.2723 N.4 1 0.0000 27 C25 -0.7626 -0.3003 2.0290 C.3 1 0.0000 28 C26 -1.9520 -0.3550 1.0808 C.3 1 0.0000 29 C27 -1.7593 0.8830 0.2157 C.3 1 0.0000 30 C28 -0.2493 0.9356 0.0369 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 3.2273 -0.5171 -0.0698 H 1 0.0000 37 H6 2.3004 1.0018 -0.1298 H 1 0.0000 38 H7 1.5698 -1.1855 1.8278 H 1 0.0000 39 H8 0.9970 -1.2392 0.1429 H 1 0.0000 40 H9 0.6818 1.1269 1.8391 H 1 0.0000 41 H10 -1.0116 0.2659 2.9262 H 1 0.0000 42 H11 -0.4468 -1.3062 2.3082 H 1 0.0000 43 H12 -2.8921 -0.3062 1.6295 H 1 0.0000 44 H13 -1.9308 -1.2624 0.4776 H 1 0.0000 45 H14 -2.1268 1.7756 0.7187 H 1 0.0000 46 H15 -2.2652 0.7724 -0.7446 H 1 0.0000 47 H16 0.0857 1.9647 -0.0971 H 1 0.0000 48 H17 0.0571 0.3379 -0.8217 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 = 45.534163 @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 -0.8430 0.9093 -7.7079 C.3 1 0.0000 11 C9 -1.0013 -0.1734 -8.7628 C.3 1 0.0000 12 C10 -1.0380 -1.5358 -8.0894 C.3 1 0.0000 13 C11 -1.2213 -2.6166 -9.1431 C.3 1 0.0000 14 C12 -1.3334 -3.9715 -8.4637 C.3 1 0.0000 15 N2 -1.4377 -5.0176 -9.4782 N.4 1 0.0000 16 C13 -1.0246 -6.2933 -8.8964 C.3 1 0.0000 17 C14 -2.1414 -7.2648 -9.2551 C.3 1 0.0000 18 C15 -3.3677 -6.3674 -9.3261 C.3 1 0.0000 19 C16 -2.8164 -5.0929 -9.9486 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 -1.9853 1.4105 -4.5759 C.ar 1 0.0000 23 C20 -1.6395 0.3777 -3.6978 C.ar 1 0.0000 24 C21 -0.2979 0.0374 -3.5048 C.ar 1 0.0000 25 C22 0.6961 0.7374 -4.1983 C.ar 1 0.0000 26 C23 0.3614 1.7682 -5.0771 C.ar 1 0.0000 27 O2 0.0282 -0.9157 -2.6925 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 0.3473 2.4659 -8.5799 H 1 0.0000 32 H3 -1.2528 2.2528 -9.3299 H 1 0.0000 33 H4 -1.7189 0.9148 -7.0598 H 1 0.0000 34 H5 0.0483 0.7101 -7.1124 H 1 0.0000 35 H6 -0.1587 -0.1329 -9.4537 H 1 0.0000 36 H7 -1.9293 -0.0133 -9.3117 H 1 0.0000 37 H8 -1.8708 -1.5697 -7.3852 H 1 0.0000 38 H9 -0.1030 -1.7032 -7.5561 H 1 0.0000 39 H10 -0.3640 -2.6167 -9.8156 H 1 0.0000 40 H11 -2.1302 -2.4186 -9.7127 H 1 0.0000 41 H12 -2.2218 -3.9887 -7.8318 H 1 0.0000 42 H13 -0.4495 -4.1453 -7.8513 H 1 0.0000 43 H14 -0.8260 -4.7923 -10.2623 H 1 0.0000 44 H15 -0.9239 -6.2069 -7.8150 H 1 0.0000 45 H16 -0.0781 -6.6213 -9.3249 H 1 0.0000 46 H17 -2.2583 -8.0272 -8.4847 H 1 0.0000 47 H18 -1.9489 -7.7439 -10.2159 H 1 0.0000 48 H19 -3.7732 -6.1772 -8.3326 H 1 0.0000 49 H20 -4.1422 -6.8095 -9.9565 H 1 0.0000 50 H21 -3.3852 -4.2255 -9.6137 H 1 0.0000 51 H22 -2.8485 -5.1501 -11.0364 H 1 0.0000 52 H23 0.9969 -0.9585 -2.7316 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 ERinh8_2_1 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 79.553625 @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 -0.1329 1.1397 -7.5375 C.3 1 0.0000 11 C9 0.9548 0.4190 -8.3171 C.3 1 0.0000 12 C10 1.5288 -0.7031 -7.4673 C.3 1 0.0000 13 C11 2.6503 -1.3919 -8.2287 C.3 1 0.0000 14 C12 3.2234 -2.5143 -7.3792 C.3 1 0.0000 15 N2 4.1659 -3.2957 -8.1765 N.4 1 0.0000 16 C13 4.5127 -4.5158 -7.4513 C.3 1 0.0000 17 C14 5.9658 -4.3241 -7.0346 C.3 1 0.0000 18 C15 6.5220 -3.4317 -8.1354 C.3 1 0.0000 19 C16 5.3588 -2.4953 -8.4301 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 -1.4641 0.8153 -5.4958 C.ar 1 0.0000 23 C20 -1.1298 -0.2228 -4.6195 C.ar 1 0.0000 24 C21 -0.3141 0.0257 -3.5124 C.ar 1 0.0000 25 C22 0.1667 1.3211 -3.2889 C.ar 1 0.0000 26 C23 -0.1600 2.3629 -4.1577 C.ar 1 0.0000 27 O2 -0.0030 -0.9300 -2.6973 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 0.0830 2.6856 -9.0084 H 1 0.0000 32 H3 -1.4979 1.8681 -9.0240 H 1 0.0000 33 H4 -0.9244 0.4352 -7.2836 H 1 0.0000 34 H5 0.2897 1.5562 -6.6228 H 1 0.0000 35 H6 1.7472 1.1238 -8.5706 H 1 0.0000 36 H7 0.5318 0.0034 -9.2317 H 1 0.0000 37 H8 0.7433 -1.4267 -7.2438 H 1 0.0000 38 H9 1.9202 -0.2915 -6.5377 H 1 0.0000 39 H10 3.4340 -0.6689 -8.4528 H 1 0.0000 40 H11 2.2583 -1.8036 -9.1595 H 1 0.0000 41 H12 2.4145 -3.1604 -7.0370 H 1 0.0000 42 H13 3.7388 -2.0913 -6.5177 H 1 0.0000 43 H14 3.7340 -3.5439 -9.0657 H 1 0.0000 44 H15 4.4112 -5.3861 -8.0974 H 1 0.0000 45 H16 3.8743 -4.6345 -6.5741 H 1 0.0000 46 H17 6.4922 -5.2775 -7.0000 H 1 0.0000 47 H18 6.0326 -3.8344 -6.0618 H 1 0.0000 48 H19 6.7890 -4.0147 -9.0159 H 1 0.0000 49 H20 7.3936 -2.8769 -7.7864 H 1 0.0000 50 H21 5.3863 -2.1633 -9.4676 H 1 0.0000 51 H22 5.3869 -1.6275 -7.7700 H 1 0.0000 52 H23 0.5598 -0.5137 -2.0253 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 = -15.520618 @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 4.6646 -7.2559 -5.1302 C.3 1 0.0000 5 C5 3.2406 -6.9317 -5.5255 C.3 1 0.0000 6 C6 5.9109 -9.0486 -6.2800 C.2 1 0.0000 7 O1 6.9470 -9.6260 -5.9847 O.2 1 0.0000 8 N1 5.6879 -8.6609 -7.5731 N.am 1 0.0000 9 C7 6.4904 -9.1491 -8.5923 C.ar 1 0.0000 10 C8 6.4064 -8.5778 -9.8629 C.ar 1 0.0000 11 C9 7.2064 -9.0753 -10.8980 C.ar 1 0.0000 12 C10 8.0875 -10.1337 -10.6613 C.ar 1 0.0000 13 C11 8.1652 -10.6906 -9.3811 C.ar 1 0.0000 14 C12 7.3727 -10.2020 -8.3403 C.ar 1 0.0000 15 C13 9.0788 -11.7868 -9.1401 C.2 1 0.0000 16 O2 9.5646 -12.3961 -10.0805 O.co2 1 0.0000 17 O3 9.3940 -12.1375 -7.8698 O.3 1 0.0000 18 N2 5.5377 -7.5265 -10.1013 N.am 1 0.0000 19 C14 5.4606 -6.9718 -11.3501 C.2 1 0.0000 20 C15 4.2406 -6.2144 -11.7559 C.3 1 0.0000 21 O4 6.3899 -7.0979 -12.1323 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 3.9523 -9.2562 -5.4922 H 1 0.0000 28 H7 5.3534 -6.7413 -5.8003 H 1 0.0000 29 H8 4.8403 -6.9287 -4.1055 H 1 0.0000 30 H9 3.0801 -5.8560 -5.4557 H 1 0.0000 31 H10 2.5516 -7.4461 -4.8568 H 1 0.0000 32 H11 3.0641 -7.2590 -6.5508 H 1 0.0000 33 H12 4.9291 -8.0140 -7.7888 H 1 0.0000 34 H13 8.8962 -11.5236 -7.3087 H 1 0.0000 35 H14 4.9542 -7.1663 -9.3453 H 1 0.0000 36 H15 4.3609 -5.8508 -12.7763 H 1 0.0000 37 H16 4.0968 -5.3689 -11.0830 H 1 0.0000 38 H17 3.3712 -6.8711 -11.7043 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 = -88.667957 @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 -5.3829 3.6594 -0.5114 C.3 1 0.0000 10 C8 -4.1656 4.2961 -1.1624 C.3 1 0.0000 11 O1 -3.8527 5.5064 -0.4967 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 -6.3951 2.6304 -2.0990 H 1 0.0000 22 H9 -4.8408 1.9049 -1.6209 H 1 0.0000 23 H10 -5.1561 3.4204 0.5285 H 1 0.0000 24 H11 -6.2209 4.3559 -0.5481 H 1 0.0000 25 H12 -4.3811 4.5022 -2.2107 H 1 0.0000 26 H13 -3.3187 3.6132 -1.0930 H 1 0.0000 27 H14 -3.0754 5.8534 -0.9591 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 = 47.479685 @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 0.6944 1.7056 -0.0014 C.3 1 0.0000 6 C4 1.3025 1.7714 1.3421 C.3 1 0.0000 7 O2 1.6433 3.0194 1.7793 O.3 1 0.0000 8 C5 1.4401 4.1928 1.0234 C.2 1 0.0000 9 C6 0.8925 4.1877 -0.1943 C.2 1 0.0000 10 C7 0.4735 2.9231 -0.8077 C.3 1 0.0000 11 N2 1.2084 2.7677 -2.0572 N.pl3 1 0.0000 12 C8 0.9938 1.5956 -2.8848 C.2 1 0.0000 13 N3 1.7253 1.4422 -4.1288 N.3 1 0.0000 14 N4 0.0483 0.5771 -2.4692 N.pl3 1 0.0000 15 C9 1.8523 5.4589 1.6172 C.2 1 0.0000 16 O3 2.6092 6.2009 1.0091 O.co2 1 0.0000 17 O4 1.3971 5.8115 2.8440 O.3 1 0.0000 18 C10 0.2960 1.1787 2.3453 C.3 1 0.0000 19 O5 0.5735 1.6876 3.6561 O.3 1 0.0000 20 C11 0.4201 -0.3558 2.3532 C.3 1 0.0000 21 O6 -0.8616 -0.9364 2.6263 O.3 1 0.0000 22 C12 1.4149 -0.7815 3.4352 C.3 1 0.0000 23 O7 2.6693 -0.1683 3.1911 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 -0.7493 0.3714 0.8888 H 1 0.0000 28 H5 1.3342 1.0533 -0.5964 H 1 0.0000 29 H6 2.2065 1.1632 1.3295 H 1 0.0000 30 H7 0.7512 5.1077 -0.7444 H 1 0.0000 31 H8 -0.5931 2.9922 -1.0193 H 1 0.0000 32 H9 1.8736 3.4845 -2.3497 H 1 0.0000 33 H10 2.3902 2.1582 -4.4217 H 1 0.0000 34 H11 1.5741 0.6181 -4.7110 H 1 0.0000 35 H12 -0.1029 -0.2470 -3.0513 H 1 0.0000 36 H13 -0.4661 0.6857 -1.5947 H 1 0.0000 37 H14 0.8251 5.0789 3.1205 H 1 0.0000 38 H15 -0.7152 1.4598 2.0527 H 1 0.0000 39 H16 1.4795 1.4027 3.8490 H 1 0.0000 40 H17 0.7738 -0.6965 1.3795 H 1 0.0000 41 H18 -0.7086 -1.8953 2.6163 H 1 0.0000 42 H19 1.5304 -1.8646 3.4183 H 1 0.0000 43 H20 1.0433 -0.4708 4.4120 H 1 0.0000 44 H21 3.2445 -0.4782 3.9059 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 NA_zanamivir_2_1 44 44 0 0 0 SMALL NO_CHARGES VDW energy = 75.774393 @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 -0.2972 1.8663 1.3565 C.3 1 0.0000 6 C4 0.0984 0.9004 2.4004 C.3 1 0.0000 7 O2 -0.6434 0.9276 3.5465 O.3 1 0.0000 8 C5 -1.7263 1.8073 3.7537 C.2 1 0.0000 9 C6 -2.1253 2.6970 2.8416 C.2 1 0.0000 10 C7 -1.4282 2.7952 1.5549 C.3 1 0.0000 11 N2 -0.9148 4.1537 1.4276 N.pl3 1 0.0000 12 C8 -0.1730 4.5408 0.2416 C.2 1 0.0000 13 N3 0.3380 5.8915 0.1149 N.3 1 0.0000 14 N4 0.0561 3.5754 -0.8176 N.pl3 1 0.0000 15 C9 -2.4298 1.7245 5.0280 C.2 1 0.0000 16 O3 -1.7974 1.6660 6.0720 O.co2 1 0.0000 17 O4 -3.7847 1.7110 5.0539 O.3 1 0.0000 18 C10 -0.0113 -0.5136 1.8010 C.3 1 0.0000 19 O5 -0.3319 -1.4480 2.8393 O.3 1 0.0000 20 C11 1.3303 -0.9042 1.1549 C.3 1 0.0000 21 O6 2.0335 0.2815 0.7620 O.3 1 0.0000 22 C12 1.0694 -1.7749 -0.0761 C.3 1 0.0000 23 O7 1.4782 -1.0796 -1.2416 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 -0.0542 0.2592 -0.0629 H 1 0.0000 28 H5 0.5796 2.4848 1.1624 H 1 0.0000 29 H6 1.1348 1.1040 2.6681 H 1 0.0000 30 H7 -2.9610 3.3551 3.0350 H 1 0.0000 31 H8 -2.1556 2.6058 0.7661 H 1 0.0000 32 H9 -1.0756 4.8317 2.1718 H 1 0.0000 33 H10 0.1774 6.5704 0.8592 H 1 0.0000 34 H11 0.8593 6.1643 -0.7185 H 1 0.0000 35 H12 0.5772 3.8462 -1.6513 H 1 0.0000 36 H13 -0.3035 2.6254 -0.7277 H 1 0.0000 37 H14 -4.0549 1.7648 4.1242 H 1 0.0000 38 H15 -0.7960 -0.5267 1.0451 H 1 0.0000 39 H16 0.4013 -1.3835 3.4698 H 1 0.0000 40 H17 1.9311 -1.4619 1.8742 H 1 0.0000 41 H18 2.8606 -0.0381 0.3663 H 1 0.0000 42 H19 0.0061 -2.0026 -0.1428 H 1 0.0000 43 H20 1.6351 -2.7031 0.0096 H 1 0.0000 44 H21 1.2864 -1.6825 -1.9749 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 = -51.238284 @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 3.2822 8.0258 6.7171 C.3 1 0.0000 7 C2 3.1298 7.1426 7.9344 C.3 1 0.0000 8 C3 2.9759 5.6814 7.5074 C.3 1 0.0000 9 O5 2.3658 4.9445 8.5536 O.3 1 0.0000 10 P2 2.3810 3.3968 8.0430 P.3 1 0.0000 11 O6 3.7806 2.8407 8.1618 O.2 1 0.0000 12 O7 1.9367 3.3376 6.6005 O.2 1 0.0000 13 O8 1.4404 2.5765 8.8946 O.2 1 0.0000 14 O9 1.9498 7.5809 8.6236 O.3 1 0.0000 15 C4 1.2159 8.4652 7.7569 C.3 1 0.0000 16 C5 1.8466 8.3444 6.3793 C.3 1 0.0000 17 O10 1.7436 9.5742 5.6504 O.3 1 0.0000 18 N1 -0.1937 8.0663 7.7051 N.ar 1 0.0000 19 C6 -0.7495 7.7028 6.7221 C.ar 1 0.0000 20 N2 -2.0534 7.4048 7.0133 N.ar 1 0.0000 21 C7 -2.2416 7.6391 8.3467 C.ar 1 0.0000 22 C8 -3.3023 7.5288 9.2187 C.ar 1 0.0000 23 N3 -4.6272 7.0815 8.8713 N.3 1 0.0000 24 N4 -3.0906 7.8654 10.5082 N.ar 1 0.0000 25 C9 -1.8581 8.2806 10.8621 C.ar 1 0.0000 26 N5 -0.7769 8.4107 10.0827 N.ar 1 0.0000 27 C10 -1.0126 8.0760 8.8029 C.ar 1 0.0000 28 H1 3.8432 8.9302 6.9525 H 1 0.0000 29 H2 4.0011 7.2422 8.5813 H 1 0.0000 30 H3 3.9588 5.2604 7.2915 H 1 0.0000 31 H4 2.3540 5.6273 6.6136 H 1 0.0000 32 H5 1.2909 9.4919 8.1161 H 1 0.0000 33 H6 1.3879 7.5404 5.8031 H 1 0.0000 34 H7 2.1688 9.3960 4.7971 H 1 0.0000 35 H8 -5.3534 7.0308 9.5856 H 1 0.0000 36 H9 -4.8399 6.8152 7.9099 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 = 95.139655 @ATOM 1 C1 2.0928 -12.2118 -3.0171 C.3 1 0.0000 2 C2 2.5979 -10.9789 -2.3001 C.3 1 0.0000 3 C3 3.5540 -10.2120 -3.2160 C.3 1 0.0000 4 C4 2.8702 -9.9471 -4.5587 C.3 1 0.0000 5 C5 3.2537 -11.0307 -5.5426 C.3 1 0.0000 6 N1 3.9098 -8.9430 -2.5931 N.pl3 1 0.0000 7 C6 5.1489 -8.2928 -2.9386 C.ar 1 0.0000 8 C7 5.7707 -7.4644 -2.0023 C.ar 1 0.0000 9 C8 6.9675 -6.8220 -2.3365 C.ar 1 0.0000 10 C9 7.5396 -7.0090 -3.5975 C.ar 1 0.0000 11 C10 6.9080 -7.8463 -4.5226 C.ar 1 0.0000 12 C11 5.7142 -8.4946 -4.2001 C.ar 1 0.0000 13 C12 7.5049 -8.0381 -5.8269 C.2 1 0.0000 14 O1 8.6942 -7.8091 -5.9949 O.co2 1 0.0000 15 O2 6.7452 -8.4705 -6.8617 O.3 1 0.0000 16 N2 5.2097 -7.2798 -0.7508 N.am 1 0.0000 17 C13 5.1073 -5.9813 -0.1586 C.3 1 0.0000 18 C14 4.6801 -6.3284 1.2609 C.3 1 0.0000 19 C15 3.9155 -7.6335 1.0769 C.3 1 0.0000 20 C16 4.7149 -8.3432 -0.0040 C.2 1 0.0000 21 O3 4.9221 -9.5180 -0.2184 O.2 1 0.0000 22 C17 4.0592 -5.1381 -0.8387 C.3 1 0.0000 23 O4 3.7670 -4.0073 -0.0365 O.3 1 0.0000 24 C18 6.4215 -5.2417 -0.1512 C.3 1 0.0000 25 O5 7.4167 -6.0530 0.4464 O.3 1 0.0000 26 H1 1.4119 -12.7583 -2.3644 H 1 0.0000 27 H2 2.9361 -12.8507 -3.2792 H 1 0.0000 28 H3 1.5664 -11.9145 -3.9241 H 1 0.0000 29 H4 1.7546 -10.3399 -2.0380 H 1 0.0000 30 H5 3.1243 -11.2761 -1.3931 H 1 0.0000 31 H6 4.4550 -10.8033 -3.3775 H 1 0.0000 32 H7 3.1882 -8.9774 -4.9435 H 1 0.0000 33 H8 1.7882 -9.9468 -4.4222 H 1 0.0000 34 H9 2.7670 -10.8417 -6.4991 H 1 0.0000 35 H10 2.9360 -11.9990 -5.1574 H 1 0.0000 36 H11 4.3349 -11.0315 -5.6793 H 1 0.0000 37 H12 3.2807 -8.5150 -1.9128 H 1 0.0000 38 H13 5.8562 -8.5803 -6.4905 H 1 0.0000 39 H14 4.0366 -5.5533 1.6766 H 1 0.0000 40 H15 5.5454 -6.4702 1.9080 H 1 0.0000 41 H16 2.8906 -7.4459 0.7511 H 1 0.0000 42 H17 3.9014 -8.2146 2.0016 H 1 0.0000 43 H18 3.1541 -5.7282 -0.9788 H 1 0.0000 44 H19 4.4323 -4.8083 -1.8085 H 1 0.0000 45 H20 4.6091 -3.5352 0.0466 H 1 0.0000 46 H21 6.3155 -4.3169 0.4174 H 1 0.0000 47 H22 6.7119 -5.0042 -1.1750 H 1 0.0000 48 H23 7.4587 -6.8488 -0.1078 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 NA_bana206_1B9Vpdb_2_1 48 49 0 0 0 SMALL NO_CHARGES VDW energy = 98.803768 @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 3.0917 -10.3242 -4.7259 C.3 1 0.0000 5 C5 2.0115 -9.9582 -3.7329 C.3 1 0.0000 6 N1 4.8938 -9.2725 -5.9908 N.pl3 1 0.0000 7 C6 6.0405 -8.9266 -5.1906 C.ar 1 0.0000 8 C7 7.1431 -8.3224 -5.7981 C.ar 1 0.0000 9 C8 8.2647 -7.9950 -5.0289 C.ar 1 0.0000 10 C9 8.2807 -8.2661 -3.6582 C.ar 1 0.0000 11 C10 7.1659 -8.8671 -3.0616 C.ar 1 0.0000 12 C11 6.0420 -9.1955 -3.8208 C.ar 1 0.0000 13 C12 7.1890 -9.1452 -1.6420 C.2 1 0.0000 14 O1 8.2528 -9.3708 -1.0816 O.co2 1 0.0000 15 O2 6.0335 -9.1547 -0.9334 O.3 1 0.0000 16 N2 7.1300 -8.0464 -7.1561 N.am 1 0.0000 17 C13 8.2247 -8.3996 -8.0047 C.3 1 0.0000 18 C14 7.8546 -7.6790 -9.2933 C.3 1 0.0000 19 C15 6.3316 -7.6468 -9.2405 C.3 1 0.0000 20 C16 6.0523 -7.4128 -7.7650 C.2 1 0.0000 21 O3 5.1556 -6.8318 -7.1934 O.2 1 0.0000 22 C17 8.3007 -9.8878 -8.2289 C.3 1 0.0000 23 O4 8.5185 -10.5411 -6.9911 O.3 1 0.0000 24 C18 9.5492 -7.9015 -7.4794 C.3 1 0.0000 25 O5 9.4412 -6.5244 -7.1583 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 3.5534 -8.2208 -4.7783 H 1 0.0000 32 H7 3.9384 -10.7626 -4.1969 H 1 0.0000 33 H8 2.6982 -11.0457 -5.4418 H 1 0.0000 34 H9 1.6848 -10.8549 -3.2037 H 1 0.0000 35 H10 1.1651 -9.5212 -4.2614 H 1 0.0000 36 H11 2.4052 -9.2372 -3.0162 H 1 0.0000 37 H12 5.0234 -9.6621 -6.9251 H 1 0.0000 38 H13 5.3401 -8.9535 -1.5807 H 1 0.0000 39 H14 8.2040 -8.2314 -10.1656 H 1 0.0000 40 H15 8.2673 -6.6705 -9.3115 H 1 0.0000 41 H16 5.9083 -8.5924 -9.5763 H 1 0.0000 42 H17 5.9359 -6.8337 -9.8487 H 1 0.0000 43 H18 9.1259 -10.1107 -8.9061 H 1 0.0000 44 H19 7.3662 -10.2386 -8.6661 H 1 0.0000 45 H20 7.7544 -10.3019 -6.4434 H 1 0.0000 46 H21 10.3162 -8.0378 -8.2411 H 1 0.0000 47 H22 9.8198 -8.4616 -6.5854 H 1 0.0000 48 H23 8.7481 -6.4786 -6.4819 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 = 76.280617 @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 1.7384 0.6856 -4.0851 C.2 1 0.0000 4 C4 2.6840 1.0220 -2.9950 C.3 1 0.0000 5 O1 2.6043 2.4092 -2.7121 O.3 1 0.0000 6 C5 0.9720 0.9670 -6.4240 C.2 1 0.0000 7 C6 1.4564 0.3843 -7.6358 C.2 1 0.0000 8 C7 2.8538 0.1259 -7.7966 C.2 1 0.0000 9 C8 3.5657 0.6970 -8.8972 C.2 1 0.0000 10 C9 5.0131 0.4292 -9.0643 C.3 1 0.0000 11 C10 2.8788 1.5269 -9.8381 C.2 1 0.0000 12 C11 2.5350 1.0128 -11.1275 C.2 1 0.0000 13 C12 1.8526 1.8374 -12.0621 C.2 1 0.0000 14 C13 1.8796 1.4595 -13.3524 C.2 1 0.0000 15 C14 2.5458 0.2024 -13.7269 C.3 1 0.0000 16 C15 1.2373 2.2999 -14.4356 C.3 1 0.0000 17 C16 0.8868 3.7380 -13.9942 C.3 1 0.0000 18 C17 0.2050 3.6795 -12.6100 C.3 1 0.0000 19 C18 1.1444 3.0710 -11.5649 C.3 1 0.0000 20 C19 0.3367 2.7040 -10.3448 C.3 1 0.0000 21 C20 2.1815 4.1014 -11.1895 C.3 1 0.0000 22 H1 2.9346 2.6100 -6.6456 H 1 0.0000 23 H2 3.9419 1.7669 -5.4443 H 1 0.0000 24 H3 2.8810 3.1027 -4.9360 H 1 0.0000 25 H4 0.9307 -0.0241 -3.9059 H 1 0.0000 26 H5 3.6994 0.7728 -3.3039 H 1 0.0000 27 H6 2.4263 0.4543 -2.1013 H 1 0.0000 28 H7 3.2432 2.5558 -1.9974 H 1 0.0000 29 H8 -0.0928 1.1638 -6.3002 H 1 0.0000 30 H9 0.7607 0.1370 -8.4381 H 1 0.0000 31 H10 3.3761 -0.5077 -7.0797 H 1 0.0000 32 H11 5.3782 0.9446 -9.9525 H 1 0.0000 33 H12 5.1742 -0.6435 -9.1756 H 1 0.0000 34 H13 5.5513 0.7876 -8.1868 H 1 0.0000 35 H14 2.6170 2.5515 -9.5723 H 1 0.0000 36 H15 2.7955 -0.0116 -11.3935 H 1 0.0000 37 H16 2.4704 0.0585 -14.8045 H 1 0.0000 38 H17 2.0651 -0.6306 -13.2148 H 1 0.0000 39 H18 3.5967 0.2479 -13.4392 H 1 0.0000 40 H19 0.3197 1.8058 -14.7547 H 1 0.0000 41 H20 1.9287 2.3607 -15.2775 H 1 0.0000 42 H21 0.2056 4.1880 -14.7172 H 1 0.0000 43 H22 1.7962 4.3335 -13.9309 H 1 0.0000 44 H23 -0.6948 3.0684 -12.6794 H 1 0.0000 45 H24 -0.0640 4.6900 -12.3013 H 1 0.0000 46 H25 0.9926 2.2700 -9.5917 H 1 0.0000 47 H26 -0.4295 1.9801 -10.6233 H 1 0.0000 48 H27 -0.1384 3.5986 -9.9421 H 1 0.0000 49 H28 2.8583 3.6819 -10.4457 H 1 0.0000 50 H29 1.6856 4.9813 -10.7775 H 1 0.0000 51 H30 2.7464 4.3859 -12.0763 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 VitaminA-Ambiguous_2_1 51 51 0 0 0 SMALL NO_CHARGES VDW energy = 88.190087 @ATOM 1 C1 -1.0335 -0.3006 -7.2784 C.3 1 0.0000 2 C2 -0.0874 0.0360 -6.1885 C.2 1 0.0000 3 C3 -0.2342 -0.5702 -4.9017 C.2 1 0.0000 4 C4 -1.3320 -1.5350 -4.6580 C.3 1 0.0000 5 O1 -2.3540 -1.3417 -5.6213 O.3 1 0.0000 6 C5 0.9720 0.9670 -6.4240 C.2 1 0.0000 7 C6 1.9492 0.6987 -7.4319 C.2 1 0.0000 8 C7 3.0087 1.6302 -7.6668 C.2 1 0.0000 9 C8 3.3462 2.0086 -9.0037 C.2 1 0.0000 10 C9 4.4439 2.9730 -9.2475 C.3 1 0.0000 11 C10 2.6234 1.4542 -10.1064 C.2 1 0.0000 12 C11 2.0359 2.3181 -11.0830 C.2 1 0.0000 13 C12 1.3179 1.7673 -12.1785 C.2 1 0.0000 14 C13 0.4877 2.5876 -12.8464 C.2 1 0.0000 15 C14 0.4058 4.0059 -12.4643 C.3 1 0.0000 16 C15 -0.3695 2.0855 -13.9889 C.3 1 0.0000 17 C16 -0.4706 0.5464 -14.0730 C.3 1 0.0000 18 C17 0.9411 -0.0536 -13.8963 C.3 1 0.0000 19 C18 1.5234 0.3162 -12.5292 C.3 1 0.0000 20 C19 3.0042 0.0285 -12.5411 C.3 1 0.0000 21 C20 0.8554 -0.5318 -11.4742 C.3 1 0.0000 22 H1 -0.7649 0.2547 -8.1771 H 1 0.0000 23 H2 -2.0462 -0.0341 -6.9757 H 1 0.0000 24 H3 -0.9853 -1.3699 -7.4840 H 1 0.0000 25 H4 0.4617 -0.3227 -4.1000 H 1 0.0000 26 H5 -1.7399 -1.3769 -3.6595 H 1 0.0000 27 H6 -0.9466 -2.5518 -4.7361 H 1 0.0000 28 H7 -3.0323 -1.9996 -5.4028 H 1 0.0000 29 H8 1.0343 1.8823 -5.8346 H 1 0.0000 30 H9 1.8869 -0.2159 -8.0220 H 1 0.0000 31 H10 3.5598 2.0511 -6.8258 H 1 0.0000 32 H11 4.5533 3.1361 -10.3196 H 1 0.0000 33 H12 5.3751 2.5738 -8.8446 H 1 0.0000 34 H13 4.2116 3.9178 -8.7560 H 1 0.0000 35 H14 2.5205 0.3730 -10.2028 H 1 0.0000 36 H15 2.1392 3.3989 -10.9879 H 1 0.0000 37 H16 -0.3116 4.5146 -13.1078 H 1 0.0000 38 H17 1.3857 4.4696 -12.5752 H 1 0.0000 39 H18 0.0822 4.0848 -11.4260 H 1 0.0000 40 H19 0.0544 2.4528 -14.9234 H 1 0.0000 41 H20 -1.3763 2.4870 -13.8642 H 1 0.0000 42 H21 -0.8703 0.2575 -15.0456 H 1 0.0000 43 H22 -1.1272 0.1791 -13.2858 H 1 0.0000 44 H23 1.5948 0.3321 -14.6785 H 1 0.0000 45 H24 0.8802 -1.1394 -13.9753 H 1 0.0000 46 H25 3.4324 0.2866 -11.5737 H 1 0.0000 47 H26 3.4810 0.6217 -13.3218 H 1 0.0000 48 H27 3.1661 -1.0309 -12.7402 H 1 0.0000 49 H28 1.2600 -0.2791 -10.4946 H 1 0.0000 50 H29 1.0409 -1.5858 -11.6855 H 1 0.0000 51 H30 -0.2174 -0.3436 -11.4846 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 VitaminA-Ambiguous_3_1 51 51 0 0 0 SMALL NO_CHARGES VDW energy = 93.009460 @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 1.7384 0.6856 -4.0851 C.2 1 0.0000 4 C4 2.6840 1.0220 -2.9950 C.3 1 0.0000 5 O1 4.0013 0.6750 -3.3888 O.3 1 0.0000 6 C5 0.9720 0.9670 -6.4240 C.2 1 0.0000 7 C6 -0.4096 0.7504 -6.1293 C.2 1 0.0000 8 C7 -0.8792 0.8584 -4.7827 C.2 1 0.0000 9 C8 -1.5110 -0.2589 -4.1528 C.2 1 0.0000 10 C9 -1.9979 -0.1473 -2.7582 C.3 1 0.0000 11 C10 -1.6735 -1.4852 -4.8709 C.2 1 0.0000 12 C11 -1.5114 -2.7357 -4.1963 C.2 1 0.0000 13 C12 -1.6729 -3.9539 -4.9097 C.2 1 0.0000 14 C13 -1.1604 -5.0662 -4.3543 C.2 1 0.0000 15 C14 -0.5233 -4.9892 -3.0304 C.3 1 0.0000 16 C15 -1.2236 -6.4036 -5.0608 C.3 1 0.0000 17 C16 -1.5837 -6.3091 -6.5600 C.3 1 0.0000 18 C17 -2.7711 -5.3359 -6.7242 C.3 1 0.0000 19 C18 -2.4002 -3.9350 -6.2293 C.3 1 0.0000 20 C19 -3.6650 -3.1282 -6.0707 C.3 1 0.0000 21 C20 -1.5115 -3.2788 -7.2578 C.3 1 0.0000 22 H1 2.9346 2.6100 -6.6456 H 1 0.0000 23 H2 3.9419 1.7669 -5.4443 H 1 0.0000 24 H3 2.8810 3.1027 -4.9360 H 1 0.0000 25 H4 0.9307 -0.0241 -3.9059 H 1 0.0000 26 H5 2.4161 0.4663 -2.0961 H 1 0.0000 27 H6 2.6368 2.0910 -2.7891 H 1 0.0000 28 H7 4.5604 0.9201 -2.6352 H 1 0.0000 29 H8 1.3308 0.8855 -7.4498 H 1 0.0000 30 H9 -1.1058 0.5024 -6.9309 H 1 0.0000 31 H10 -0.7561 1.7938 -4.2368 H 1 0.0000 32 H11 -2.4472 -1.0922 -2.4531 H 1 0.0000 33 H12 -2.7438 0.6457 -2.6957 H 1 0.0000 34 H13 -1.1615 0.0888 -2.1004 H 1 0.0000 35 H14 -1.9212 -1.4668 -5.9326 H 1 0.0000 36 H15 -1.2648 -2.7549 -3.1348 H 1 0.0000 37 H16 -0.1679 -5.9777 -2.7404 H 1 0.0000 38 H17 -1.2480 -4.6346 -2.2980 H 1 0.0000 39 H18 0.3191 -4.2980 -3.0718 H 1 0.0000 40 H19 -1.9752 -7.0184 -4.5658 H 1 0.0000 41 H20 -0.2475 -6.8834 -4.9743 H 1 0.0000 42 H21 -1.8658 -7.2944 -6.9325 H 1 0.0000 43 H22 -0.7259 -5.9399 -7.1200 H 1 0.0000 44 H23 -3.6192 -5.7048 -6.1476 H 1 0.0000 45 H24 -3.0441 -5.2801 -7.7783 H 1 0.0000 46 H25 -3.4165 -2.1279 -5.7193 H 1 0.0000 47 H26 -4.3175 -3.6181 -5.3475 H 1 0.0000 48 H27 -4.1747 -3.0604 -7.0319 H 1 0.0000 49 H28 -1.2389 -2.2799 -6.9187 H 1 0.0000 50 H29 -2.0453 -3.2096 -8.2067 H 1 0.0000 51 H30 -0.6107 -3.8764 -7.3916 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 VitaminA-Ambiguous_4_1 51 51 0 0 0 SMALL NO_CHARGES VDW energy = 73.802009 @ATOM 1 C1 -1.0335 -0.3006 -7.2784 C.3 1 0.0000 2 C2 -0.0874 0.0360 -6.1885 C.2 1 0.0000 3 C3 -0.2342 -0.5702 -4.9017 C.2 1 0.0000 4 C4 -1.3320 -1.5350 -4.6580 C.3 1 0.0000 5 O1 -1.2260 -2.6129 -5.5727 O.3 1 0.0000 6 C5 0.9720 0.9670 -6.4240 C.2 1 0.0000 7 C6 0.6712 2.3288 -6.7364 C.2 1 0.0000 8 C7 1.7314 3.2595 -6.9720 C.2 1 0.0000 9 C8 1.6908 4.1167 -8.1156 C.2 1 0.0000 10 C9 2.7888 5.0805 -8.3603 C.3 1 0.0000 11 C10 0.5888 4.0424 -9.0245 C.2 1 0.0000 12 C11 0.7585 3.4296 -10.3054 C.2 1 0.0000 13 C12 -0.3363 3.3558 -11.2082 C.2 1 0.0000 14 C13 -0.0538 3.1213 -12.5018 C.2 1 0.0000 15 C14 1.3409 2.8928 -12.9105 C.3 1 0.0000 16 C15 -1.1414 3.0857 -13.5545 C.3 1 0.0000 17 C16 -2.4903 3.6769 -13.0885 C.3 1 0.0000 18 C17 -2.8127 3.1280 -11.6818 C.3 1 0.0000 19 C18 -1.7339 3.5395 -10.6757 C.3 1 0.0000 20 C19 -1.8893 2.7013 -9.4311 C.3 1 0.0000 21 C20 -1.9276 4.9955 -10.3282 C.3 1 0.0000 22 H1 -0.7649 0.2547 -8.1771 H 1 0.0000 23 H2 -2.0462 -0.0341 -6.9757 H 1 0.0000 24 H3 -0.9853 -1.3699 -7.4840 H 1 0.0000 25 H4 0.4617 -0.3227 -4.1000 H 1 0.0000 26 H5 -2.2915 -1.0359 -4.7948 H 1 0.0000 27 H6 -1.2625 -1.9152 -3.6387 H 1 0.0000 28 H7 -1.9686 -3.1985 -5.3573 H 1 0.0000 29 H8 2.0099 0.6379 -6.3650 H 1 0.0000 30 H9 -0.3663 2.6586 -6.7948 H 1 0.0000 31 H10 2.5713 3.3144 -6.2795 H 1 0.0000 32 H11 2.5841 5.6413 -9.2722 H 1 0.0000 33 H12 3.7294 4.5400 -8.4706 H 1 0.0000 34 H13 2.8620 5.7677 -7.5174 H 1 0.0000 35 H14 -0.3808 4.4528 -8.7408 H 1 0.0000 36 H15 1.7271 3.0182 -10.5893 H 1 0.0000 37 H16 1.3808 2.7214 -13.9860 H 1 0.0000 38 H17 1.7345 2.0207 -12.3890 H 1 0.0000 39 H18 1.9415 3.7677 -12.6596 H 1 0.0000 40 H19 -1.3039 2.0480 -13.8452 H 1 0.0000 41 H20 -0.7999 3.6561 -14.4196 H 1 0.0000 42 H21 -3.2785 3.3846 -13.7832 H 1 0.0000 43 H22 -2.4210 4.7630 -13.0523 H 1 0.0000 44 H23 -2.8638 2.0402 -11.7246 H 1 0.0000 45 H24 -3.7740 3.5253 -11.3551 H 1 0.0000 46 H25 -1.1281 2.9836 -8.7054 H 1 0.0000 47 H26 -1.7761 1.6480 -9.6887 H 1 0.0000 48 H27 -2.8786 2.8663 -9.0041 H 1 0.0000 49 H28 -1.1659 5.3030 -9.6124 H 1 0.0000 50 H29 -2.9174 5.1352 -9.8914 H 1 0.0000 51 H30 -1.8423 5.5976 -11.2319 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 VitaminA-Ambiguous_5_1 51 51 0 0 0 SMALL NO_CHARGES VDW energy = 94.572729 @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 1.7384 0.6856 -4.0851 C.2 1 0.0000 4 C4 2.6840 1.0220 -2.9950 C.3 1 0.0000 5 O1 3.9127 1.4571 -3.5533 O.3 1 0.0000 6 C5 0.9720 0.9670 -6.4240 C.2 1 0.0000 7 C6 1.3217 -0.0237 -7.3930 C.2 1 0.0000 8 C7 2.5843 -0.6904 -7.3107 C.2 1 0.0000 9 C8 3.3773 -0.8699 -8.4867 C.2 1 0.0000 10 C9 4.6850 -1.5607 -8.4020 C.3 1 0.0000 11 C10 2.9065 -0.3824 -9.7463 C.2 1 0.0000 12 C11 3.8406 -0.0028 -10.7605 C.2 1 0.0000 13 C12 3.3727 0.4814 -12.0118 C.2 1 0.0000 14 C13 4.2522 1.1427 -12.7847 C.2 1 0.0000 15 C14 5.6484 1.2801 -12.3417 C.3 1 0.0000 16 C15 3.8395 1.7526 -14.1075 C.3 1 0.0000 17 C16 2.3111 1.8578 -14.3045 C.3 1 0.0000 18 C17 1.6632 0.5226 -13.8784 C.3 1 0.0000 19 C18 1.9387 0.2301 -12.4007 C.3 1 0.0000 20 C19 1.6114 -1.2165 -12.1255 C.3 1 0.0000 21 C20 1.0512 1.1149 -11.5595 C.3 1 0.0000 22 H1 2.9346 2.6100 -6.6456 H 1 0.0000 23 H2 3.9419 1.7669 -5.4443 H 1 0.0000 24 H3 2.8810 3.1027 -4.9360 H 1 0.0000 25 H4 0.9307 -0.0241 -3.9059 H 1 0.0000 26 H5 2.8581 0.1397 -2.3787 H 1 0.0000 27 H6 2.2631 1.8174 -2.3804 H 1 0.0000 28 H7 4.4770 1.6577 -2.7904 H 1 0.0000 29 H8 0.0099 1.4752 -6.4854 H 1 0.0000 30 H9 0.6261 -0.2712 -8.1952 H 1 0.0000 31 H10 2.9416 -1.0626 -6.3505 H 1 0.0000 32 H11 5.1391 -1.6026 -9.3919 H 1 0.0000 33 H12 4.5375 -2.5741 -8.0276 H 1 0.0000 34 H13 5.3396 -1.0148 -7.7226 H 1 0.0000 35 H14 1.8354 -0.3004 -9.9336 H 1 0.0000 36 H15 4.9113 -0.0854 -10.5745 H 1 0.0000 37 H16 6.2123 1.8409 -13.0866 H 1 0.0000 38 H17 6.0903 0.2915 -12.2202 H 1 0.0000 39 H18 5.6773 1.8103 -11.3892 H 1 0.0000 40 H19 4.2473 1.1390 -14.9107 H 1 0.0000 41 H20 4.2610 2.7572 -14.1682 H 1 0.0000 42 H21 2.0889 2.0520 -15.3544 H 1 0.0000 43 H22 1.9181 2.6686 -13.6930 H 1 0.0000 44 H23 2.0743 -0.2847 -14.4843 H 1 0.0000 45 H24 0.5857 0.5826 -14.0344 H 1 0.0000 46 H25 1.8022 -1.4392 -11.0768 H 1 0.0000 47 H26 2.2343 -1.8536 -12.7537 H 1 0.0000 48 H27 0.5608 -1.3998 -12.3514 H 1 0.0000 49 H28 1.2367 0.9179 -10.5040 H 1 0.0000 50 H29 0.0061 0.9059 -11.7921 H 1 0.0000 51 H30 1.2693 2.1593 -11.7787 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 VitaminA-Ambiguous_6_1 51 51 0 0 0 SMALL NO_CHARGES VDW energy = 86.933597 @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 1.7384 0.6856 -4.0851 C.2 1 0.0000 4 C4 2.6840 1.0220 -2.9950 C.3 1 0.0000 5 O1 2.9005 2.4233 -2.9734 O.3 1 0.0000 6 C5 0.9720 0.9670 -6.4240 C.2 1 0.0000 7 C6 1.4687 0.5869 -7.7091 C.2 1 0.0000 8 C7 2.8786 0.5312 -7.9431 C.2 1 0.0000 9 C8 3.4242 1.0542 -9.1567 C.2 1 0.0000 10 C9 4.8844 0.9964 -9.3998 C.3 1 0.0000 11 C10 2.5586 1.6332 -10.1373 C.2 1 0.0000 12 C11 2.8440 2.9309 -10.6661 C.2 1 0.0000 13 C12 1.9841 3.5058 -11.6402 C.2 1 0.0000 14 C13 2.0543 4.8372 -11.8155 C.2 1 0.0000 15 C14 3.0410 5.6188 -11.0539 C.3 1 0.0000 16 C15 1.1385 5.5564 -12.7831 C.3 1 0.0000 17 C16 -0.0685 4.7151 -13.2536 C.3 1 0.0000 18 C17 0.4278 3.3012 -13.6263 C.3 1 0.0000 19 C18 1.0551 2.6066 -12.4143 C.3 1 0.0000 20 C19 1.8346 1.4076 -12.8947 C.3 1 0.0000 21 C20 -0.0501 2.1510 -11.4929 C.3 1 0.0000 22 H1 2.9346 2.6100 -6.6456 H 1 0.0000 23 H2 3.9419 1.7669 -5.4443 H 1 0.0000 24 H3 2.8810 3.1027 -4.9360 H 1 0.0000 25 H4 0.9307 -0.0241 -3.9059 H 1 0.0000 26 H5 3.6321 0.5112 -3.1648 H 1 0.0000 27 H6 2.2663 0.7049 -2.0398 H 1 0.0000 28 H7 3.5225 2.5690 -2.2438 H 1 0.0000 29 H8 -0.1021 1.0092 -6.2444 H 1 0.0000 30 H9 0.7730 0.3397 -8.5113 H 1 0.0000 31 H10 3.5372 0.0887 -7.1958 H 1 0.0000 32 H11 5.1095 1.4390 -10.3699 H 1 0.0000 33 H12 5.2138 -0.0430 -9.3903 H 1 0.0000 34 H13 5.4040 1.5486 -8.6167 H 1 0.0000 35 H14 1.6812 1.0851 -10.4820 H 1 0.0000 36 H15 3.7214 3.4789 -10.3229 H 1 0.0000 37 H16 2.9549 6.6717 -11.3213 H 1 0.0000 38 H17 4.0446 5.2653 -11.2888 H 1 0.0000 39 H18 2.8543 5.4987 -9.9863 H 1 0.0000 40 H19 1.7204 5.8411 -13.6595 H 1 0.0000 41 H20 0.7581 6.4536 -12.2925 H 1 0.0000 42 H21 -0.5242 5.1833 -14.1267 H 1 0.0000 43 H22 -0.8024 4.6474 -12.4520 H 1 0.0000 44 H23 1.1733 3.3802 -14.4174 H 1 0.0000 45 H24 -0.4162 2.7079 -13.9791 H 1 0.0000 46 H25 2.2866 0.9027 -12.0423 H 1 0.0000 47 H26 2.6153 1.7359 -13.5813 H 1 0.0000 48 H27 1.1627 0.7214 -13.4103 H 1 0.0000 49 H28 0.3818 1.6545 -10.6245 H 1 0.0000 50 H29 -0.7019 1.4563 -12.0246 H 1 0.0000 51 H30 -0.6293 3.0144 -11.1680 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 VitaminA-Ambiguous_7_1 51 51 0 0 0 SMALL NO_CHARGES VDW energy = 108.247315 @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 0.2274 0.9862 -8.6710 O.3 1 0.0000 6 C5 1.7380 0.6860 -4.0850 C.2 1 0.0000 7 C6 1.4554 1.4961 -2.9409 C.2 1 0.0000 8 C7 1.3194 2.9127 -3.0850 C.2 1 0.0000 9 C8 1.6523 3.7780 -1.9969 C.2 1 0.0000 10 C9 1.5109 5.2458 -2.1467 C.3 1 0.0000 11 C10 2.1205 3.2272 -0.7635 C.2 1 0.0000 12 C11 1.6001 3.7082 0.4781 C.2 1 0.0000 13 C12 0.6177 4.7340 0.4870 C.2 1 0.0000 14 C13 -0.5272 4.4979 -0.1768 C.2 1 0.0000 15 C14 -0.7393 3.1908 -0.8176 C.3 1 0.0000 16 C15 -1.6132 5.5490 -0.2824 C.3 1 0.0000 17 C16 -1.1527 6.9695 0.1111 C.3 1 0.0000 18 C17 -0.3371 6.8845 1.4195 C.3 1 0.0000 19 C18 0.9073 6.0131 1.2297 C.3 1 0.0000 20 C19 1.4637 5.6666 2.5878 C.3 1 0.0000 21 C20 1.9328 6.7987 0.4515 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 2.1470 1.4600 -8.1081 H 1 0.0000 27 H6 0.9013 2.6597 -7.6855 H 1 0.0000 28 H7 0.3798 1.4414 -9.5139 H 1 0.0000 29 H8 1.8428 -0.3931 -3.9755 H 1 0.0000 30 H9 1.3439 1.0345 -1.9606 H 1 0.0000 31 H10 0.9630 3.3331 -4.0261 H 1 0.0000 32 H11 1.8104 5.7362 -1.2199 H 1 0.0000 33 H12 0.4735 5.4907 -2.3695 H 1 0.0000 34 H13 2.1482 5.5904 -2.9618 H 1 0.0000 35 H14 2.8742 2.4399 -0.7700 H 1 0.0000 36 H15 1.9576 3.2883 1.4193 H 1 0.0000 37 H16 -1.7130 3.1778 -1.3052 H 1 0.0000 38 H17 -0.6994 2.4057 -0.0630 H 1 0.0000 39 H18 0.0417 3.0200 -1.5595 H 1 0.0000 40 H19 -2.4336 5.2601 0.3742 H 1 0.0000 41 H20 -1.9645 5.5748 -1.3129 H 1 0.0000 42 H21 -2.0241 7.6075 0.2641 H 1 0.0000 43 H22 -0.5329 7.3868 -0.6814 H 1 0.0000 44 H23 -0.9600 6.4532 2.2024 H 1 0.0000 45 H24 -0.0284 7.8882 1.7128 H 1 0.0000 46 H25 2.3508 5.0456 2.4704 H 1 0.0000 47 H26 0.7118 5.1223 3.1598 H 1 0.0000 48 H27 1.7294 6.5827 3.1169 H 1 0.0000 49 H28 2.8259 6.1906 0.3092 H 1 0.0000 50 H29 2.1941 7.7019 1.0035 H 1 0.0000 51 H30 1.5205 7.0735 -0.5195 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 VitaminA-Ambiguous_8_1 51 51 0 0 0 SMALL NO_CHARGES VDW energy = 165.903631 @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 -0.1519 1.9608 -8.2551 O.3 1 0.0000 6 C5 1.7380 0.6860 -4.0850 C.2 1 0.0000 7 C6 2.1998 -0.6496 -3.8658 C.2 1 0.0000 8 C7 2.8096 -1.3787 -4.9348 C.2 1 0.0000 9 C8 2.1660 -2.5381 -5.4688 C.2 1 0.0000 10 C9 2.7984 -3.2934 -6.5762 C.3 1 0.0000 11 C10 0.9126 -2.9697 -4.9336 C.2 1 0.0000 12 C11 0.6710 -4.3609 -4.7104 C.2 1 0.0000 13 C12 1.6761 -5.3153 -5.0207 C.2 1 0.0000 14 C13 2.9119 -5.0876 -4.5430 C.2 1 0.0000 15 C14 3.1547 -3.9190 -3.6831 C.3 1 0.0000 16 C15 4.0694 -6.0095 -4.8681 C.3 1 0.0000 17 C16 3.7904 -6.9799 -6.0365 C.3 1 0.0000 18 C17 2.3888 -7.5993 -5.8460 C.3 1 0.0000 19 C18 1.3084 -6.5147 -5.8561 C.3 1 0.0000 20 C19 0.0297 -7.1044 -5.3163 C.3 1 0.0000 21 C20 1.0923 -6.0614 -7.2782 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 1.5911 0.8868 -8.4414 H 1 0.0000 27 H6 1.7485 2.4845 -7.6716 H 1 0.0000 28 H7 0.0216 2.3611 -9.1215 H 1 0.0000 29 H8 1.2724 1.2414 -3.2713 H 1 0.0000 30 H9 2.0872 -1.1110 -2.8856 H 1 0.0000 31 H10 3.7654 -1.0491 -5.3438 H 1 0.0000 32 H11 2.1648 -4.1382 -6.8482 H 1 0.0000 33 H12 3.7740 -3.6574 -6.2580 H 1 0.0000 34 H13 2.9195 -2.6381 -7.4396 H 1 0.0000 35 H14 0.1411 -2.2376 -4.6952 H 1 0.0000 36 H15 -0.2856 -4.6905 -4.3024 H 1 0.0000 37 H16 4.2036 -3.8927 -3.3917 H 1 0.0000 38 H17 2.5308 -3.9877 -2.7924 H 1 0.0000 39 H18 2.9058 -3.0087 -4.2301 H 1 0.0000 40 H19 4.2973 -6.5984 -3.9799 H 1 0.0000 41 H20 4.9313 -5.3968 -5.1287 H 1 0.0000 42 H21 4.5418 -7.7706 -6.0430 H 1 0.0000 43 H22 3.8270 -6.4376 -6.9804 H 1 0.0000 44 H23 2.3570 -8.1274 -4.8937 H 1 0.0000 45 H24 2.1966 -8.3019 -6.6574 H 1 0.0000 46 H25 -0.7505 -6.3443 -5.3164 H 1 0.0000 47 H26 0.1943 -7.4566 -4.2976 H 1 0.0000 48 H27 -0.2788 -7.9412 -5.9442 H 1 0.0000 49 H28 0.3240 -5.2889 -7.3011 H 1 0.0000 50 H29 0.7718 -6.9088 -7.8848 H 1 0.0000 51 H30 2.0240 -5.6609 -7.6779 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 = -14.306873 @ATOM 1 C1 2.8570 -11.9910 -3.7710 C.ar 1 0.0000 2 O1 3.6620 -11.0120 -4.2840 O.3 1 0.0000 3 C2 2.8832 -9.8059 -4.4252 C.3 1 0.0000 4 N1 3.0240 -8.9870 -3.2560 N.pl3 1 0.0000 5 C3 2.8250 -9.4490 -1.9550 C.ar 1 0.0000 6 C4 2.9660 -8.4710 -0.9440 C.ar 1 0.0000 7 C5 2.7180 -8.7460 0.3990 C.ar 1 0.0000 8 C6 2.3030 -10.0130 0.7660 C.ar 1 0.0000 9 C7 2.1410 -10.9930 -0.2140 C.ar 1 0.0000 10 C8 2.3910 -10.7470 -1.5900 C.ar 1 0.0000 11 C9 2.2330 -11.8690 -2.5370 C.ar 1 0.0000 12 N2 1.4440 -12.8940 -2.1490 N.ar 1 0.0000 13 N3 1.3040 -13.9950 -2.9550 N.ar 1 0.0000 14 C10 1.9630 -14.0520 -4.1290 C.ar 1 0.0000 15 N4 2.7510 -13.0680 -4.5810 N.ar 1 0.0000 16 S1 1.7360 -15.5170 -5.0680 S.3 1 0.0000 17 C11 2.8170 -14.9970 -6.4390 C.3 1 0.0000 18 C12 2.8570 -16.0890 -7.4950 C.3 1 0.0000 19 C13 3.7550 -15.6570 -8.6340 C.3 1 0.0000 20 C14 1.4620 -10.1610 -4.6040 C.ar 1 0.0000 21 C15 1.0870 -10.9600 -5.6860 C.ar 1 0.0000 22 C16 -0.2600 -11.2900 -5.8680 C.ar 1 0.0000 23 C17 -1.2260 -10.8270 -4.9700 C.ar 1 0.0000 24 C18 -0.8340 -10.0340 -3.8860 C.ar 1 0.0000 25 C19 0.5080 -9.7000 -3.6950 C.ar 1 0.0000 26 O2 -0.6110 -12.0270 -6.8730 O.3 1 0.0000 27 H1 3.2314 -9.2521 -5.2971 H 1 0.0000 28 H2 3.2837 -8.0416 -3.4986 H 1 0.0000 29 H3 3.8240 -14.8200 -6.0600 H 1 0.0000 30 H4 2.4290 -14.0790 -6.8800 H 1 0.0000 31 H5 1.8510 -16.2660 -7.8730 H 1 0.0000 32 H6 3.2460 -17.0070 -7.0540 H 1 0.0000 33 H7 3.7840 -16.4400 -9.3910 H 1 0.0000 34 H8 4.7620 -15.4800 -8.2550 H 1 0.0000 35 H9 3.3670 -14.7390 -9.0740 H 1 0.0000 36 H10 -1.5730 -12.1190 -6.7920 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 = -38.844919 @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 1.6705 5.5080 -3.3140 C.2 1 0.0000 8 O1 0.8356 6.2884 -3.7454 O.2 1 0.0000 9 N1 2.9480 5.5294 -3.8082 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 1.4577 3.5168 -2.6135 H 1 0.0000 18 H7 1.9203 4.7015 -1.3677 H 1 0.0000 19 H8 3.6452 4.8784 -3.4482 H 1 0.0000 20 H9 3.2017 6.1971 -4.5365 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 = 79.676362 @ATOM 1 C1 3.1470 -11.6007 -3.1801 C.2 1 0.0000 2 O1 3.6510 -10.9890 -4.2790 O.3 1 0.0000 3 C2 2.7416 -9.9390 -4.5639 C.3 1 0.0000 4 C3 2.1527 -10.1441 -5.9192 C.2 1 0.0000 5 C4 1.4698 -11.3901 -6.2359 C.ar 1 0.0000 6 C5 1.5195 -11.9159 -7.5388 C.ar 1 0.0000 7 C6 0.8522 -13.1069 -7.8449 C.ar 1 0.0000 8 C7 0.1357 -13.7855 -6.8568 C.ar 1 0.0000 9 C8 0.0916 -13.2664 -5.5578 C.ar 1 0.0000 10 C9 0.7543 -12.0788 -5.2416 C.ar 1 0.0000 11 C10 -0.6662 -13.9883 -4.5165 C.3 1 0.0000 12 C11 -0.5717 -15.0411 -7.1751 C.3 1 0.0000 13 O2 2.2442 -9.2650 -6.7645 O.2 1 0.0000 14 C12 3.4547 -8.6476 -4.5274 C.ar 1 0.0000 15 C13 2.7994 -7.5187 -4.0303 C.ar 1 0.0000 16 C14 3.4658 -6.2891 -4.0036 C.ar 1 0.0000 17 C15 4.7797 -6.1896 -4.4680 C.ar 1 0.0000 18 C16 5.4256 -7.3306 -4.9567 C.ar 1 0.0000 19 C17 4.7706 -8.5620 -4.9860 C.ar 1 0.0000 20 C18 3.7090 -12.8670 -2.7290 C.ar 1 0.0000 21 C19 3.2428 -13.4490 -1.5121 C.ar 1 0.0000 22 N1 3.6953 -14.6399 -1.0520 N.ar 1 0.0000 23 C20 4.6465 -15.2209 -1.8194 C.ar 1 0.0000 24 C21 5.1158 -14.6499 -2.9943 C.ar 1 0.0000 25 N2 4.6574 -13.4683 -3.4677 N.ar 1 0.0000 26 O3 2.2207 -11.0906 -2.5677 O.2 1 0.0000 27 H1 1.9456 -9.9352 -3.8193 H 1 0.0000 28 H2 -0.5939 -13.4464 -3.5735 H 1 0.0000 29 H3 -0.2516 -14.9893 -4.3942 H 1 0.0000 30 H4 -1.7120 -14.0611 -4.8126 H 1 0.0000 31 H5 -1.0686 -15.4152 -6.2783 H 1 0.0000 32 H6 0.1447 -15.7828 -7.5283 H 1 0.0000 33 H7 -1.3148 -14.8532 -7.9493 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 = 107.115939 @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 -5.7853 -4.9944 0.1483 C.ar 1 0.0000 14 C10 -6.6552 -4.7545 -0.9197 C.ar 1 0.0000 15 C11 -6.1969 -4.8564 -2.2368 C.ar 1 0.0000 16 C12 -4.8613 -5.1959 -2.4772 C.ar 1 0.0000 17 C13 -3.9851 -5.4361 -1.4171 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 = -78.391086 @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 -5.5575 4.4918 -7.7709 O.3 1 0.0000 4 C2 -5.9310 5.1277 -6.5593 C.3 1 0.0000 5 O2 -3.7028 5.6073 -7.2234 O.2 1 0.0000 6 C3 -2.0750 4.3340 -8.9880 C.3 1 0.0000 7 C4 -1.5667 3.6001 -10.2362 C.3 1 0.0000 8 C5 -1.5824 2.0869 -10.0358 C.3 1 0.0000 9 C6 -0.8086 1.6761 -8.7861 C.3 1 0.0000 10 C7 -1.3173 2.4019 -7.5437 C.3 1 0.0000 11 C8 -1.3010 3.9177 -7.7313 C.3 1 0.0000 12 H1 -3.9187 3.2685 -9.3327 H 1 0.0000 13 H2 -6.9948 4.9710 -6.3806 H 1 0.0000 14 H3 -5.7275 6.1959 -6.6311 H 1 0.0000 15 H4 -5.3583 4.7033 -5.7350 H 1 0.0000 16 H5 -1.9567 5.4074 -9.1364 H 1 0.0000 17 H6 -0.5460 3.9204 -10.4445 H 1 0.0000 18 H7 -2.2068 3.8531 -11.0806 H 1 0.0000 19 H8 -1.1285 1.6100 -10.9046 H 1 0.0000 20 H9 -2.6156 1.7537 -9.9368 H 1 0.0000 21 H10 0.2455 1.9154 -8.9288 H 1 0.0000 22 H11 -0.9200 0.6015 -8.6382 H 1 0.0000 23 H12 -0.6804 2.1437 -6.6982 H 1 0.0000 24 H13 -2.3394 2.0819 -7.3413 H 1 0.0000 25 H14 -0.2674 4.2526 -7.8238 H 1 0.0000 26 H15 -1.7590 4.3882 -6.8605 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 123057_2_1 26 26 0 0 0 SMALL NO_CHARGES VDW energy = -80.894967 @ATOM 1 N1 -1.2683 3.1718 -8.6368 N.am 1 0.0000 2 C1 -0.3550 3.2540 -7.6210 C.2 1 0.0000 3 O1 0.6923 2.3954 -7.5792 O.3 1 0.0000 4 C2 1.5315 2.8887 -6.5493 C.3 1 0.0000 5 O2 -0.4833 4.1024 -6.7507 O.2 1 0.0000 6 C3 -2.0750 4.3340 -8.9880 C.3 1 0.0000 7 C4 -2.6179 4.1507 -10.4114 C.3 1 0.0000 8 C5 -3.5811 5.2743 -10.7880 C.3 1 0.0000 9 C6 -4.7085 5.4153 -9.7681 C.3 1 0.0000 10 C7 -4.1686 5.6029 -8.3532 C.3 1 0.0000 11 C8 -3.2071 4.4809 -7.9639 C.3 1 0.0000 12 H1 -1.3847 2.2969 -9.1482 H 1 0.0000 13 H2 2.4060 2.2454 -6.4527 H 1 0.0000 14 H3 0.9829 2.9000 -5.6073 H 1 0.0000 15 H4 1.8516 3.9012 -6.7942 H 1 0.0000 16 H5 -1.4542 5.2302 -8.9590 H 1 0.0000 17 H6 -3.1442 3.1979 -10.4704 H 1 0.0000 18 H7 -1.7834 4.1501 -11.1114 H 1 0.0000 19 H8 -4.0139 5.0569 -11.7647 H 1 0.0000 20 H9 -3.0289 6.2127 -10.8361 H 1 0.0000 21 H10 -5.3234 4.5153 -9.7952 H 1 0.0000 22 H11 -5.3174 6.2807 -10.0314 H 1 0.0000 23 H12 -5.0043 5.6107 -7.6540 H 1 0.0000 24 H13 -3.6405 6.5549 -8.3002 H 1 0.0000 25 H14 -3.7602 3.5433 -7.9095 H 1 0.0000 26 H15 -2.7765 4.7064 -6.9883 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 = 36.512023 @ATOM 1 N1 3.0281 5.8492 -2.5449 N.2 1 0.0000 2 N2 2.5763 7.1213 -2.5587 N.2 1 0.0000 3 N3 2.1245 8.3934 -2.5724 N.pl3 1 0.0000 4 C1 3.3060 9.3310 -2.6080 C.3 1 0.0000 5 C2 2.8120 10.7750 -2.4630 C.3 1 0.0000 6 O1 2.0490 10.9340 -1.2600 O.3 1 0.0000 7 C3 0.8830 10.1020 -1.2700 C.3 1 0.0000 8 C4 1.2680 8.6210 -1.3520 C.3 1 0.0000 9 C5 3.4799 4.5771 -2.5312 C.ar 1 0.0000 10 C6 4.4683 3.8944 -3.2145 C.ar 1 0.0000 11 N4 4.4040 2.6154 -2.7239 N.ar 1 0.0000 12 N5 3.4703 2.4264 -1.7785 N.ar 1 0.0000 13 C7 2.8868 3.6269 -1.6593 C.ar 1 0.0000 14 C8 1.7690 3.9970 -0.7640 C.2 1 0.0000 15 O2 2.0132 4.6956 0.3708 O.3 1 0.0000 16 C9 1.8676 3.7551 1.4206 C.3 1 0.0000 17 O3 0.6258 3.6715 -1.0478 O.2 1 0.0000 18 C10 5.4395 4.3123 -4.2530 C.3 1 0.0000 19 H1 3.8307 9.2194 -3.5569 H 1 0.0000 20 H2 3.9834 9.0940 -1.7876 H 1 0.0000 21 H3 2.1856 11.0258 -3.3190 H 1 0.0000 22 H4 3.6712 11.4450 -2.4322 H 1 0.0000 23 H5 0.2688 10.3591 -2.1330 H 1 0.0000 24 H6 0.3152 10.2728 -0.3554 H 1 0.0000 25 H7 0.3654 8.0140 -1.4229 H 1 0.0000 26 H8 1.8260 8.3403 -0.4587 H 1 0.0000 27 H9 3.2161 1.6065 -1.2463 H 1 0.0000 28 H10 2.0505 4.2446 2.3762 H 1 0.0000 29 H11 2.5842 2.9449 1.2845 H 1 0.0000 30 H12 0.8554 3.3500 1.4074 H 1 0.0000 31 H13 6.0573 3.4602 -4.5366 H 1 0.0000 32 H14 6.0741 5.1059 -3.8586 H 1 0.0000 33 H15 4.9014 4.6781 -5.1275 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