71219134 -OEChem-04252410323D 79 81 0 1 0 0 0 0 0999 V2000 -7.1583 1.6688 -1.0255 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9080 -1.0642 -1.7711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 4.1543 0.9113 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2235 2.8324 -1.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 0.4159 1.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 -3.8839 -2.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 2.2584 -0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6470 -0.0942 0.1105 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 2.1364 0.6774 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4667 -0.1868 0.4208 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5254 0.7128 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -0.2636 -1.0353 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8844 1.1235 -1.6803 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7005 -1.5766 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 2.0650 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 2.8829 1.4949 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4745 -2.4297 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 2.9677 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 -3.3949 0.3083 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8777 -3.2609 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3455 1.0349 -3.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 2.1567 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 -2.0065 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 -4.3955 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -3.9451 1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 -1.8214 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 1.6436 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1895 -0.3373 0.0123 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6542 -0.1236 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 -0.5581 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 0.4059 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8439 0.6853 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4834 1.6907 -1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8866 0.3335 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0322 -0.2568 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5159 -1.5695 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4621 0.2786 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 0.2162 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 0.7797 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 -0.7454 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 1.5706 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3899 -2.1731 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 -1.3831 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 3.1266 2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 -3.1471 2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 -1.8114 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4497 2.5229 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4768 3.9776 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 3.0634 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -2.8605 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 -4.2649 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 0.6284 -3.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9783 0.3951 -3.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 2.0242 -3.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2199 2.8420 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 1.3241 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 -1.7041 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1943 -1.2741 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7737 -0.6218 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 -5.3749 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -4.5310 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 -4.2310 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -3.2108 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -4.8414 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 -2.4443 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 -2.1519 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 3.9977 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -0.0192 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -4.5226 -2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -1.6049 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0006 0.0572 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 -0.4591 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 0.7123 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0672 2.4170 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7281 -0.4533 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8759 0.4413 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8579 -1.4136 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3485 -1.9793 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7131 -2.3143 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 12 1 0 0 0 0 2 59 1 0 0 0 0 3 16 1 0 0 0 0 3 67 1 0 0 0 0 4 15 2 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 69 1 0 0 0 0 7 27 2 0 0 0 0 8 32 1 0 0 0 0 8 34 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 27 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 28 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 32 1 0 0 0 0 31 73 1 0 0 0 0 32 33 2 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 M END > 71219134 > 1 > 1 31 21 12 15 23 14 3 17 22 32 29 5 28 13 26 18 27 19 10 11 7 16 8 30 24 4 33 20 25 9 6 2 > 29 1 -0.08 12 0.28 13 0.06 15 0.45 16 0.28 2 -0.68 22 0.06 24 0.28 27 0.66 28 0.42 29 -0.28 3 -0.68 30 0.14 31 -0.1 32 0.18 33 -0.11 34 0.2 35 0.18 4 -0.57 5 -0.43 59 0.4 6 -0.68 67 0.4 69 0.4 7 -0.57 73 0.15 74 0.15 8 -0.57 9 0.06 > 6.6 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 5 1 8 32 33 34 rings 6 9 10 11 12 13 15 rings > 36 > 7 > 0 > 1 > 0 > 0 > 1 > 8 > 043EB7BE00000001 > 94.6453 > 65.989 > 10673678 19 18261116270382193575 10675989 125 18342453755370529104 11014199 57 17476360504987761650 12156800 1 12813671956436928834 12522641 24 18343865533349233009 12730499 353 18410293636199931819 131258 43 17911538501626850286 13692114 37 18265048214685850771 14675020 138 18270384075584001312 14931854 50 18267604450360024310 15183329 4 16558752339125973541 15264996 154 18192722150041082478 15297060 5 17417796353558106110 15328829 1 17346605141171395267 15484559 13 18413387622754819094 17909252 39 18267297647507988145 19026451 147 18267022752347555610 23559900 14 18040716918263567731 24771750 20 18264214767090234333 3178227 256 18411415111573139106 3298306 158 18409449210848137859 463206 1 18340758282654382710 484985 159 13821753213858699380 484989 97 18336840769832321546 5109719 28 18410578401042743123 513532 50 17918270944371586812 57527452 28 18338791227057673850 59755656 215 18408324415290923635 70251023 43 17913782612847409030 > 704.52 16.55 5.05 1.92 45.11 3.22 -0.89 -2.69 -1.8 -6.16 0.49 -2.11 -0.35 1.02 > 1433.918 > 412.1 > 2 5 10 $$$$