50746464 -OEChem-04162413253D 60 63 0 1 0 0 0 0 0999 V2000 0.9785 -0.2625 -1.8396 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 0.7402 -2.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 -4.6211 0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 1.7278 -0.6948 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 0.8177 1.1547 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 1.2413 -0.2805 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -2.3713 0.2394 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 2.2010 -1.6525 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1449 2.2996 -3.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 2.5587 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 0.4835 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 1.2957 -1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 2.0847 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 0.0436 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 3.1898 -3.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 3.8335 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 -1.3081 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 2.8873 2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -2.4571 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 4.6238 1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 4.1514 2.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 -1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2811 0.5131 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -3.7159 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 -2.6769 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -3.8259 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6491 0.5735 1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 -0.2650 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -3.4193 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -2.8857 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7561 -0.1444 1.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1267 -0.9828 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4948 -0.9226 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8217 -3.9895 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 3.1919 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 1.3169 -3.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 2.7124 -3.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 4.1921 -2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6686 3.2885 -4.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 2.7714 -2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 4.2851 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 2.5249 3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6757 1.7802 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3778 5.6084 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 4.7637 3.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7683 -0.5318 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 -4.6539 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1833 -1.4356 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8157 -2.7625 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4118 -4.8055 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0813 1.1753 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 -0.3656 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9591 -2.2312 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -2.2891 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0423 -0.0982 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7015 -1.5910 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3558 -1.4827 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 -4.6700 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8273 -3.5725 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 -4.5811 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 29 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 14 2 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 6 43 1 0 0 0 0 7 19 1 0 0 0 0 7 29 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 28 32 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 30 34 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 50746464 > 1 > 1 22 92 37 4 51 99 102 87 21 62 60 25 80 36 28 27 91 9 73 88 82 69 38 81 65 33 79 55 77 35 63 97 78 23 75 45 58 67 42 85 84 43 46 8 100 52 101 64 29 95 68 71 74 104 5 103 24 53 13 14 94 3 89 11 19 57 86 66 76 96 6 26 93 18 61 70 47 15 7 49 10 90 17 12 40 31 20 16 83 48 44 32 98 59 50 54 30 34 39 41 56 72 2 > 46 1 -0.57 10 0.12 11 0.63 12 0.57 13 0.18 14 0.36 16 -0.15 17 0.09 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.57 3 -0.57 30 0.06 31 -0.15 32 -0.15 33 -0.15 4 -0.48 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 6 -0.55 7 -0.55 8 0.36 > 9 > 12 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 34 hydrophobe 1 5 acceptor 1 6 donor 1 7 donor 6 10 13 16 18 20 21 rings 6 17 19 22 24 25 26 rings 6 23 27 28 31 32 33 rings 6 4 5 10 11 13 14 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 10 > 0306546000000001 > 113.9491 > 60.926 > 10675989 125 15379625761408085268 10794284 68 17558858129804360976 11578080 2 14456199455956942864 11582403 64 16266024075103963458 12633257 1 18195794374528079777 12677640 9 18198628736234133289 12788726 201 18054803792978223070 13103583 49 17916314831344115625 13135754 10 17409104499512458764 13402501 40 18189056400165274411 150020 26 18116739437399861675 15297060 5 17615995612402450749 15324884 4 17969759982710157957 17818456 19 16463883490493476752 19315092 285 17988357174433242667 20775530 9 18116719517214766515 21133410 38 17840586226212909263 23559900 14 18187082854508815245 392239 28 18125715695789251994 463206 1 18337962203358311395 469060 322 15872002654229543649 50150288 127 16550579384931652144 563151 40 16900497861250535774 57527295 17 16899002563780289076 581034 39 17543637881892034856 > 662.17 8.09 6.89 2.46 8.67 1.17 -1.39 6.53 2.76 -5.59 2.18 -0.1 -3.9 1.42 > 1436.771 > 357.3 > 2 5 10 $$$$