60424404 -OEChem-04262420083D 51 52 0 0 0 0 0 0 0999 V2000 -2.5399 -1.8297 -0.6801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 -2.8491 -0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 2.4258 0.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 0.5265 0.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 0.3381 -0.3324 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1598 -0.4114 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0375 -1.8291 1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3897 -1.2534 1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7032 -0.0638 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 1.7603 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 -0.6302 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9901 2.5552 -1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9012 -0.1430 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 4.0339 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0689 -0.9622 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -0.5879 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -1.5408 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8183 0.7436 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 1.1223 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8359 -1.1622 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1651 0.1693 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 -3.2408 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 3.3364 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4441 -0.5081 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0082 0.3861 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7784 -1.9888 2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6598 -2.5873 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9037 -1.6116 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0407 -1.0294 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3124 0.7520 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8275 -0.9164 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8508 2.1570 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 1.8869 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 2.1456 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 2.4542 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6894 0.8577 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4913 4.4877 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 4.1758 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6802 4.5669 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 -1.9723 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 1.4538 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -1.9503 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8331 -4.2994 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 -3.1114 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 -2.6654 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 3.4131 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 3.0957 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8056 4.3263 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4301 -0.0461 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 -0.9402 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3554 -1.2678 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 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 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > 60424404 > 1 > 3 51 34 47 41 2 45 22 57 11 17 42 6 31 43 37 8 27 55 14 48 18 52 36 46 29 56 10 28 15 23 19 40 39 33 53 38 54 16 24 4 1 50 30 35 21 32 7 25 13 9 20 49 5 44 12 26 > 31 1 -0.57 10 0.3 11 0.62 13 -0.14 15 -0.18 16 0.03 17 0.08 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.28 23 0.28 24 0.28 25 0.1 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.36 36 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.66 6 -0.19 7 -0.2 8 -0.2 9 0.4 > 10.6 > 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 16 17 18 19 20 21 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 039A00D400000003 > 90.4167 > 30.452 > 10 15 18335413621573030392 105312 117 13038917599434338489 11370993 144 18199197187707980651 11646440 116 18060699498927662000 12236239 1 17060339647500350386 12596602 18 16805320024117954368 13073987 5 18114456765418995426 13583140 156 18339635647138567111 14341114 176 18409168852425683192 14466204 15 18339626868626632952 14849402 71 18197781201236502080 15081414 286 18202286862521143708 15806764 133 18127703629743785031 17349148 13 15213018258751614491 1768 85 18127689542193701041 17844677 252 18200886088833662371 19433438 28 18334572460111219713 21267235 1 18412269432614329210 21279426 13 18196369218063270142 21709351 56 18272638074420805374 22122407 14 17417548989991272515 23557571 272 17967816046489437445 2838139 119 14116082894494655714 3178227 256 18411985793206353314 350125 39 18410857689427561768 3545911 37 18272369771829443522 46194498 28 18410016546105632340 5104073 3 18265329512755798563 59755656 215 18410011022498108222 621550 34 18411421743424695239 > 465.45 13.79 3.82 1.2 2.81 2.88 0.13 -2.88 -4.68 0.56 1.2 1.02 -0.14 3.29 > 948.701 > 272 > 2 5 10 $$$$