34277 -OEChem-10171908423D 72 72 0 1 0 0 0 0 0999 V2000 -2.6520 1.2937 -0.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -1.9478 0.2437 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 0.6538 -1.9329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 -0.9803 -1.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2362 3.2983 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2793 -0.8526 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 3.1306 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7365 -1.0496 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 2.3394 -0.8596 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2202 -2.4919 0.1016 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2024 3.1769 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -2.5038 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 3.4752 1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 4.5600 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 2.0918 1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7301 0.3485 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0074 -2.1191 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 -0.5956 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 1.8959 -2.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 -3.2991 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3988 2.4056 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 -1.9092 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6975 0.4968 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 -1.4510 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8565 -0.6213 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8334 -1.5453 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0578 -0.7371 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 -2.5850 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2360 -1.7770 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 -2.7008 1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 4.1017 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 2.5745 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 -0.3737 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -0.6979 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 1.4138 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 -2.9908 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 4.0857 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 3.4790 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 -1.9539 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 -3.5305 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 3.6254 2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 2.5922 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 4.3406 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 4.4260 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 4.8597 2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 5.4108 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 2.0168 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 2.1725 3.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 1.1529 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2318 1.2675 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 0.1977 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 0.5079 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 -3.0000 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0931 -1.9599 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7844 -2.3289 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3894 -1.4265 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7724 -0.4750 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2196 0.3164 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 2.7557 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2908 1.2078 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 1.3637 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0071 -2.6999 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -4.1497 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -3.7472 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2415 2.0764 -2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 3.0650 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -2.4842 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 -0.8677 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8621 -0.0228 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 -3.3300 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 -1.8674 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3536 -3.5122 2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 36 1 0 0 0 0 11 21 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 22 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 28 30 1 0 0 0 0 28 70 1 0 0 0 0 29 30 2 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > 34277 > 1.6 > 9 48 58 10 44 19 55 40 50 61 14 20 41 47 36 1 5 32 8 24 18 12 42 56 51 11 38 57 4 52 16 60 35 30 46 37 2 59 25 23 26 33 29 54 17 15 27 34 43 13 28 49 21 31 45 7 39 53 22 6 3 > 18 1 -0.43 2 -0.43 21 0.28 22 0.28 23 0.63 24 0.63 25 0.09 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.57 69 0.15 70 0.15 71 0.15 72 0.15 > 14 > 9 1 19 hydrophobe 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 4 5 13 14 15 hydrophobe 4 5 7 9 11 hydrophobe 4 6 16 17 18 hydrophobe 4 6 8 10 12 hydrophobe 6 25 26 27 28 29 30 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 000085E500000009 > 95.9325 > 46.005 > 10290309 65 18190463753474089179 10675989 125 16751263303696055924 12156800 1 17199148497734110112 12633257 1 17417256562057152605 12788726 201 18123740964109908114 13402501 40 18408878534068930118 14004853 49 17189289022254808769 14363568 33 18267589185524274208 14932702 115 18334863771011736924 14955137 171 18270976720630505206 150020 26 18120662584591124657 15064986 96 18193262212577013481 17980427 23 17845389773438734051 19311894 1 15460994015446670271 19315092 285 17630324375490947475 20764821 26 17982981675007123956 23558518 356 17189250496481844567 23559900 14 18041278885207632911 469060 322 17896334544804344480 > 593.91 11.88 5.61 1.98 6.64 4.65 0.1 -9.98 1.29 1.89 1.83 -0.7 1.24 3.37 > 1187.204 > 352.6 > 2 5 10 $$$$