67927889 -OEChem-05052402563D 66 69 0 1 0 0 0 0 0999 V2000 -3.9489 1.8799 -0.9892 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4821 3.8214 -0.5964 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 -2.5977 -0.9083 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 -0.1592 0.2252 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 1.5288 -0.6501 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 -3.4918 -1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 -2.5186 -1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 -1.2912 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -4.5994 -2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 -3.9608 -2.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0469 -1.3092 0.4137 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4453 -1.2382 1.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 1.0325 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2902 -0.3072 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 2.0432 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 0.5707 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 1.2793 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6898 -1.3095 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 0.2737 1.6806 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5789 2.4591 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 1.5446 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 3.2263 -1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6257 0.4237 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 1.5730 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2364 3.4322 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8788 -1.0430 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0180 -1.4480 1.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 2.6703 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 0.4070 3.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9875 -0.5826 1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 -2.3094 1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 -2.9987 -2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -3.8965 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 -2.1458 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 -1.8810 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9002 -0.7596 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 -0.9130 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 -5.4336 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 -4.9916 -3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 -4.0173 -3.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 -4.4815 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6179 -2.2392 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 -0.3956 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 -1.1696 2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -2.1445 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6621 0.7498 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 -2.0360 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 0.2256 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8556 1.6517 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3668 2.4222 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 4.0017 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4005 1.0939 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 0.7357 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6194 2.4927 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 4.3555 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9691 -1.0092 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4639 -1.1321 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2903 -2.2366 2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9782 0.3640 3.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 1.3605 3.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -0.3845 3.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 0.6104 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0211 -0.6879 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 -3.1920 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0337 -2.3741 2.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -2.3516 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 28 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 5 62 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 20 2 0 0 0 0 17 46 1 0 0 0 0 18 27 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 19 29 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 23 30 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 31 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 30 2 0 0 0 0 27 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 M END > 67927889 > 1 > 1 95 8 96 102 19 41 13 97 101 22 18 82 27 65 44 91 99 75 89 57 104 7 14 85 49 35 103 92 78 100 63 25 105 88 90 73 43 29 94 93 20 66 71 83 68 51 59 79 98 16 50 38 86 42 40 2 55 69 76 17 32 26 56 31 77 48 72 21 54 24 64 53 34 36 60 39 87 74 5 46 30 81 12 47 37 10 52 84 61 80 58 45 9 62 67 3 15 28 23 6 11 70 4 33 > 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 2 -0.57 20 0.09 22 -0.15 23 -0.15 24 0.3 25 -0.15 27 -0.15 28 0.54 3 -0.81 30 -0.15 4 -0.57 46 0.15 47 0.15 5 -0.73 51 0.15 52 0.15 55 0.15 58 0.15 6 0.27 62 0.37 63 0.15 7 0.27 8 0.27 > 10.4 > 10 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 31 hydrophobe 1 4 cation 1 5 donor 5 3 6 7 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 20 22 25 rings 6 14 16 18 23 27 30 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 040C7F5100000001 > 109.8145 > 50.777 > 10305334 12 17391045081108554880 12422481 6 18410853248388868195 12839892 36 18269844279794191991 131258 38 17240472625000244970 13140716 1 17108201624992047333 14395042 24 17981871253815133727 14840074 17 18411978100313277326 150020 26 18125424329724489194 15064986 96 18198332971563826170 15403338 16 17458892808184668802 15420108 30 17909552001768412620 15775530 1 18048318847211214757 15968369 26 18119241766840191868 16728300 4 17895737552465583299 19319366 153 17388829862080286540 1979834 28 18343027678780021386 20028762 73 18056769947422994351 20775438 99 17760904279033823557 21033648 29 17986646265331342416 22182313 1 18266179439950304615 23559900 14 18048890597373115199 238918 7 18340757144709199254 3493558 16 17413038590671387249 4017518 198 17914640442976406670 484985 159 15364121749866178034 5265222 85 18050309225409101116 > 621 11.19 5.26 2.37 2.43 2.14 0.83 -0.36 9.09 -3.31 -4.77 -1.64 1.74 2.23 > 1297.166 > 353.2 > 2 5 10 $$$$