5353342 -OEChem-03292406153D 62 63 0 0 0 0 0 0 0999 V2000 4.4349 -1.1712 -2.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 2.5318 0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -0.7116 0.2703 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7078 0.8180 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2333 2.2787 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1305 3.2954 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3823 0.6603 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 3.1564 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6582 1.7282 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4873 0.4181 -1.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8380 -0.0638 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9488 -0.7077 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3854 1.6672 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6698 -1.1015 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1581 -2.4541 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 -3.5171 1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 -2.8014 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 -1.9647 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -2.4312 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 -1.6330 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 -2.0795 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 -0.1977 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1289 -1.2521 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9288 0.1158 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4483 0.5676 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5081 0.4566 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5796 1.3836 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6394 1.2727 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 1.7362 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6869 2.4774 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0293 2.4282 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5442 4.3102 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 3.1633 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 3.7236 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4114 3.6237 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6723 0.9876 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3919 0.5885 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2340 -0.6444 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6715 -1.1306 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8028 0.1823 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9397 0.0836 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7094 -1.4105 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 0.7714 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 2.5042 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 1.7546 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9427 -0.3833 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6377 -3.2546 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9210 -3.6438 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6819 -4.4960 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5925 -3.8400 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 -0.9261 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -3.4787 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 -3.1176 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 0.3140 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 -0.1255 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 0.3896 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4006 -0.9160 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9920 0.2989 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1513 0.1427 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9873 1.7379 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0993 1.5454 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5117 2.7582 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 29 1 0 0 0 0 2 62 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 57 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 2 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 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 22 56 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 M END > 5353342 > 1 > 1 34 28 24 18 26 16 17 27 29 31 3 35 2 30 20 23 5 12 36 33 19 21 11 10 14 38 8 37 22 13 32 6 15 25 7 9 4 > 37 1 -0.57 12 -0.15 13 0.14 14 -0.15 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.14 21 -0.14 22 0.14 23 0.62 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.55 4 0.14 42 0.15 46 0.15 50 0.15 51 0.15 52 0.15 53 0.15 57 0.37 58 0.15 59 0.15 60 0.15 61 0.15 62 0.45 7 -0.14 8 0.14 9 -0.28 > 7.8 > 8 1 1 acceptor 1 16 hydrophobe 1 2 donor 1 22 hydrophobe 1 3 donor 3 4 10 11 hydrophobe 6 24 25 26 27 28 29 rings 6 4 5 6 7 8 9 rings > 29 > 0 > 0 > 4 > 0 > 0 > 1 > 4 > 0051AF7E00000001 > 85.3243 > 40.596 > 10 15 18040436598532826346 10280341 67 18042396946905071677 10554248 39 16988013695680227430 10835480 77 18413673513136971898 11409948 8 18262533546404944713 11621639 254 18343574154457214205 12124843 1 17987510425831280565 12838862 33 18114172022341229893 12888983 3 18129933615651540424 13560911 23 17677893624747805578 13673619 4 8718829781984998462 13782708 43 8214139638494482078 13911987 19 16773801393826652755 14347424 109 18187921721793769618 14400156 162 9079116696108334869 14512766 119 18409453553038689735 14598715 104 18272083937866882474 14904525 67 18196653115565910180 15289351 153 18059859429606044730 15320295 198 18201438138155273448 15328684 2 17749653178193561104 15350500 55 18341893018004850190 15684393 108 14189582926896079501 20058555 10 18412827966972287184 21360443 126 18410855460772123544 21424621 283 18334859411488127282 23522609 53 17168725149207624534 24204213 133 17753878425777381106 249057 25 16951416592266685894 2748736 6 18336262358022469095 3525247 154 18131064900957021880 3918712 181 18337104562634487177 393628 179 18341321271088520912 397638 26 12540700327060784328 437795 83 17704080585706823920 44249763 50 17846203501647231430 44802255 64 17775286105594456303 44880568 143 17630898101037415969 4938544 92 18411138077804206351 504579 68 14548738417542381070 54039377 194 10663816403830522369 5470011 282 13182732671847755578 5776283 40 18342172276467674745 5937810 71 17917720063308514041 6289498 60 17822009804972098244 636775 72 18410011061121249669 636775 8 8574440846479781344 6712543 237 14057014810236015633 999808 66 10737282459109873370 > 580.09 29.69 3.89 1.34 37.34 0.36 0.21 -26.04 0.92 -4.52 -0.61 0.5 -0.17 2.21 > 1200.129 > 332.1 > 2 5 10 $$$$