134070 -OEChem-04252405013D 74 76 0 1 0 0 0 0 0999 V2000 8.4850 2.3094 0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7086 3.3296 -1.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7622 0.8082 2.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -1.2836 -0.3757 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4309 -0.5015 -0.5147 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2298 -0.1888 0.2871 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9881 0.9093 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5067 1.0481 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -2.4939 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 -1.1124 -1.4266 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1636 -0.6882 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5664 -1.7402 -1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 -3.0208 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -1.9232 1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7491 -0.2358 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -2.5370 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 -0.1240 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 0.0844 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6660 0.9985 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 -0.6329 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4182 1.4465 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7319 -0.0682 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7077 1.1860 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5339 2.2701 1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0427 0.2721 1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0636 -0.5900 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 2.2516 -0.3854 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0790 0.4322 0.6814 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0817 1.6758 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3913 -1.8812 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.4035 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.0416 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5944 1.6791 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 1.0509 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3246 1.9757 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1138 1.0747 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 -3.3384 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -2.2123 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -1.1870 -2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 -2.5909 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6174 -0.9445 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -2.0563 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 -3.5145 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 -3.7938 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 -1.6167 2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 -2.3981 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4598 -0.7340 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4847 0.7055 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 -3.2635 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7751 -2.8552 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 -2.6159 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1677 0.7485 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7649 0.5846 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 -0.8465 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3742 0.4967 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3415 1.8941 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 -1.5079 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9952 0.9186 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 1.6753 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7310 1.6732 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1232 2.6991 2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 3.1167 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6692 0.6269 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2853 -0.4003 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7002 -0.3065 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3027 2.6467 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0918 0.0124 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7288 2.4500 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5032 1.4338 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9778 2.5886 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3946 -2.2371 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6750 -2.6144 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3251 3.9958 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8090 0.0076 2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 70 1 0 0 0 0 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 28 1 0 0 0 0 3 74 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 3 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 2 3 0 0 0 20 57 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > 134070 > 1 > 1 7 13 9 8 16 6 10 15 14 12 3 4 11 5 2 > 22 1 -0.68 11 -0.28 14 0.14 17 -0.15 2 -0.68 20 -0.15 21 0.28 22 -0.14 23 0.14 26 -0.14 27 0.28 28 0.42 3 -0.68 30 -0.3 52 0.15 57 0.15 6 0.14 70 0.4 71 0.15 72 0.15 73 0.4 74 0.4 > 8 > 12 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 21 24 25 hydrophobe 4 10 15 18 19 hydrophobe 5 4 5 6 7 8 rings 6 22 23 26 27 28 29 rings 6 4 6 9 11 13 14 rings > 30 > 6 > 0 > 0 > 2 > 0 > 1 > 1 > 00020BB600000001 > 89.373 > 60.96 > 10835480 77 18272369754654777725 11315181 36 17632298965789148633 11456790 92 18338222805437223832 12035758 1 17967816067626644532 12838862 33 18113609076656752893 13673619 4 7853577903063492422 13782708 43 8430312420286181124 14028597 1 16877935010706888256 14251764 18 17313104172386211916 14344974 204 8357666605151666921 14556957 393 15697732479330838640 14598715 104 18411409601167703193 14767858 380 14908184157577363982 15183329 4 17022907847558081527 16994733 274 18060136544083193634 18608769 82 18187378653459810603 20554085 129 18412819197182059546 21033648 29 18260274044248749402 21130935 74 18334013852349240010 21315759 40 14851894672614957001 21424621 283 18407759226963423066 21521721 280 18060706078237485470 21781051 124 8430312459611235240 23576562 1 14260767543472969273 24771293 8 18408603695086035812 2838139 119 18409726304652193333 34797466 226 17203619159589051390 4093350 32 17846222124983818302 4169191 19 18131353003125661593 4340502 62 18259987067988904814 504579 68 14117799124064490400 5104073 3 17386574527666187697 > 599.78 24.01 2.95 1.5 8.82 0.02 -0.12 -18.49 -6.24 -0.32 -0.05 1.09 -0.01 2.83 > 1232.959 > 346 > 2 5 10 $$$$