24881404 -OEChem-05092402183D 55 57 0 0 0 0 0 0 0999 V2000 -1.8486 -0.9451 0.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5510 -0.8065 -1.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7119 0.3546 1.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 1.1981 -0.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4233 -0.1910 1.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4950 0.2138 0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2725 1.9629 0.4153 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5257 1.5230 0.4414 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9866 0.2040 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0501 -0.8556 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5748 -0.3562 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4622 -0.2873 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4921 0.6911 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5466 -1.3150 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 0.1918 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9446 -0.7511 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2595 1.1248 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0348 0.9817 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8629 -0.0625 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 2.2406 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -0.1341 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 2.1690 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 0.9077 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2247 -0.2201 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6581 -0.5449 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 -1.9025 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8926 0.0512 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7580 -2.6640 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0599 -0.7104 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9927 -2.0680 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0983 0.5614 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1332 1.0672 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9166 -1.7124 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9252 -1.2243 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4197 -1.2127 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4757 -0.7372 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5956 0.0734 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5866 0.5862 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 1.0308 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 1.5619 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4600 -2.1790 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4171 -1.6942 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 2.0977 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 -0.9667 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 3.1716 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 -1.0703 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 3.0498 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9909 -0.2352 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 -1.2326 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6600 -2.4191 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9880 1.1052 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7066 -3.7213 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0215 -0.2468 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9015 -2.6610 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4946 1.2870 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 55 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 43 1 0 0 0 0 5 16 1 0 0 0 0 5 48 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 24881404 > 1.2 > 1 82 18 80 48 35 43 33 40 34 60 74 79 21 7 12 25 78 71 64 29 17 4 22 68 51 19 11 75 65 26 54 27 14 61 30 52 53 32 57 81 77 44 37 49 70 6 50 66 5 38 45 47 3 63 76 31 10 73 69 9 72 55 8 39 42 16 2 67 20 62 56 59 15 23 46 41 36 24 13 28 58 > 39 1 -0.57 13 0.06 14 0.06 15 0.57 16 0.57 17 0.12 18 0.05 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.17 24 -0.3 25 -0.02 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.44 30 -0.15 4 -0.55 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.39 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 6 0.59 7 -0.23 8 -0.42 > 12 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 3 10 12 14 hydrophobe 3 9 11 13 hydrophobe 5 6 7 8 23 24 rings 6 17 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 017BA8FC00000001 > 68.036 > 45.671 > 10 15 11959729370149945972 10168742 298 17240491286190585794 11061554 47 11599732762052661075 11408170 108 18130510743054485598 11607047 141 12391525140594963316 11638347 137 18342457053704048821 12013929 2 18186796981975768301 12089408 11 17988643047714953221 12539745 222 18272653411992528409 12559415 90 17847059979299964969 12664476 115 12967130502452634483 12741549 16 16487255474142124833 13947934 56 18271527503717011145 14202775 3 18335706079061451387 14216079 64 18410011023299656070 14251764 46 17988924479240746287 14344974 52 8574424327708590869 14359421 15 18042119861844224426 15061470 23 8718836384483628671 15065858 18 18335697287283533937 15247644 1 17821730533413869971 15510794 2 18408886235309399215 155225 1 9439401333265845222 15773216 30 16371273425244952370 15840311 113 18040717017232841748 16067689 302 18339644443575409318 16728433 110 18410290346313732684 20105231 36 18186238433572852931 20771845 65 18413107277956387296 20812841 46 17060331951710085208 21026386 10 17630053643299519686 21102433 48 17846212272556201727 21267235 1 18408040698273043796 21362267 20 18270960271819223135 21362267 313 16702034028393548811 232437 2 18411418415020271599 23399689 5 11671773898646355586 3092352 35 18271807957230015991 335352 9 18187367640720129324 33684 2 18343301479346252781 44389302 135 17775284949878975271 4874694 18 13183022930555183549 57828716 72 16153717549306317686 57828716 8 17775559876586436103 59520757 100 16226340312540744986 59521099 67 17749393693962142132 59584819 99 15194988515131522802 6201320 215 17560243514771922297 9663363 56 17894628171936747576 9937071 3 18409451392496508002 > 574.87 48.75 2 0.75 106.23 0 -0.02 -28.23 -5.6 -4.82 0.23 0.94 0.01 0.32 > 1211.882 > 321.8 > 2 5 10 $$$$