59055882 -OEChem-05142411373D 56 56 0 1 0 0 0 0 0999 V2000 8.6042 -1.0866 -0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 0.9513 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3033 -0.1946 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7872 0.4093 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 0.2065 0.5761 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9394 -0.7433 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6408 -1.4824 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0290 -1.8963 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 1.7988 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2382 1.8734 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 -0.1605 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 -0.4613 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7015 -2.6548 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 0.5939 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 2.0854 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 -0.0873 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 0.4546 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -0.3176 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3981 0.1406 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6600 1.6215 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4459 -0.6871 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 -0.3636 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4879 1.2099 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0865 0.0621 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 1.2857 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7057 -0.4156 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9802 -1.0868 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9586 -2.5879 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4962 -2.4506 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8340 2.5789 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 1.1882 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 2.3012 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 2.5559 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3482 2.5101 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 1.2939 2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 0.0767 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -1.2343 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 0.3005 2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 -0.8766 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -1.2253 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 -3.4836 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 -2.5184 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 -3.0016 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 2.3228 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2749 2.5515 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 2.5620 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 -1.1697 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0376 1.5282 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8771 -1.3936 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 1.9322 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 1.9744 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1219 2.1738 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 -1.7512 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2682 -0.7004 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1638 0.6878 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5518 -0.9099 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 56 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 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 15 1 0 0 0 0 14 16 2 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 M END > 59055882 > 0.8 > 4 7 60 46 79 39 24 14 43 16 75 5 71 44 82 53 50 85 15 64 68 29 51 67 34 20 61 21 81 36 63 55 70 48 30 17 8 74 77 40 56 37 31 57 47 26 3 76 28 83 11 45 32 52 66 13 72 10 38 6 54 49 65 33 73 35 78 9 2 42 41 69 80 18 84 19 62 1 59 58 22 27 23 25 12 > 22 1 -0.68 11 0.14 13 0.14 14 -0.28 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 0.14 20 0.14 21 -0.29 22 0.42 3 -0.28 47 0.15 48 0.15 49 0.15 5 0.14 53 0.15 56 0.4 7 -0.28 8 0.14 > 6.8 > 7 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 15 hydrophobe 1 20 hydrophobe 3 2 9 10 hydrophobe 6 2 3 4 6 7 8 rings > 22 > 0 > 1 > 3 > 0 > 0 > 1 > 1 > 03851F0A00000004 > 50.8019 > 35.522 > 10291535 26 16629975326296367977 10299344 5 18333452037194858686 11045977 3 18131066078283358050 11315181 36 18412546530687140393 11524674 6 17418091035806737470 11719270 70 17989488507653602254 12091667 2 17603305933894392044 12166972 35 18130506430812387928 12236239 1 18411981390294980372 12516196 113 18342736330116797200 12596602 18 18059855099846389986 12643181 29 17167863084867958690 13288520 33 18410290328937950799 13885169 127 18342457015772062184 14251764 18 18410575102412894260 14251764 46 17917710189009388013 15021287 119 17240771670187042276 15183329 4 18186515501860253722 15716309 27 18060416941334258206 17093844 174 18410007741359073216 17492 89 17901952164491133091 17844677 252 18341336673310658232 18006028 8 18260546719396685460 18335252 98 8862940597910370844 19489759 90 18202563977794832249 21033648 29 16845280631889167561 21267235 1 18260832635406321355 21315763 28 18343581863053130172 220451 1 18040998428148558618 23035841 295 18334011692528484354 23081809 10 18187651323368273372 23198884 109 18260546740496774235 23402539 116 18334855021698669540 23522609 53 18044403611439427060 23559900 14 18268702995256512153 3004659 81 18113052749510993104 34797466 226 17202777019640140476 4073 2 18114185298011698018 4214541 1 18411138056529336069 559249 180 18409165519673583655 58260988 114 16806186470205250691 59755656 215 18187646861061107706 59755656 520 16660363692809651939 6327066 14 17825657864927120613 67856867 119 18267586999391604429 7226269 152 18040997302155457540 > 446.88 20.45 2.02 1.06 42.41 0.16 -0.33 3.99 1.13 -2.26 0.15 -0.95 -0.17 -0.45 > 884.101 > 266.2 > 2 5 10 $$$$