13643985 -OEChem-04232420393D 44 44 0 0 0 0 0 0 0999 V2000 -1.4676 -2.3380 0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 2.3394 0.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 0.1740 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5964 -0.1776 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 0.1388 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 -0.1369 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 0.0572 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 -0.0569 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 1.4590 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 -1.0322 -1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1223 0.2134 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1262 -0.1884 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1891 1.0186 -1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 -1.4728 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 -1.1777 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 1.1789 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 1.2364 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 -1.2352 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 1.0237 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 -0.7037 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 -1.0470 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 0.6521 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 1.4357 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6926 1.5899 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3221 2.3494 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 -1.0444 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 -1.9748 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 -1.0117 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4425 1.0824 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6125 0.2696 -1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4908 -0.6846 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 -1.0479 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 0.7192 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6315 -0.2417 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 0.9772 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 1.9685 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 1.0340 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 -2.3579 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 -1.5920 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -1.4730 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 2.2027 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 -2.2001 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 -3.0907 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 2.1907 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 43 1 0 0 0 0 2 16 1 0 0 0 0 2 44 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 15 2 0 0 0 0 7 17 1 0 0 0 0 8 16 1 0 0 0 0 8 18 2 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 13643985 > 0.6 > 2 7 6 5 4 3 1 > 14 1 -0.53 15 0.08 16 0.08 17 -0.15 18 -0.15 2 -0.53 41 0.15 42 0.15 43 0.45 44 0.45 5 0.14 6 0.14 7 -0.14 8 -0.14 > 4 > 5 1 1 donor 1 2 donor 4 3 9 10 11 hydrophobe 4 4 12 13 14 hydrophobe 6 7 8 15 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 00D030D100000002 > 57.3798 > 25.371 > 10498660 4 17313653855280991909 11769659 78 15769770234640206710 11796584 16 15410892955629219605 12173636 292 15864357994552484227 12670546 177 18410574028106399326 13288520 33 16128658539470663657 13583140 156 16443357480528689760 13693222 15 11312063140323559367 14115302 16 18261116296246929616 14178342 30 10375334239168325699 14350558 41 15769777974171417100 14350574 20 18342176704536400883 14911166 2 18410573989446418721 15209294 21 12468633924033576935 15375358 24 18272368698451311354 15848700 24 18060135427666029024 16752209 62 18338514127708288032 16945 1 18410573985156726513 18186145 218 18340755014468873345 19784866 170 9295291659373914713 19784866 240 16272215201615115671 19862831 5 18410573985151451194 19868273 293 18113056060208202554 200 152 16774079557588735002 20233049 118 18186794773423789288 20645476 183 17748828535587940474 20645477 70 17632861936431436030 20671657 53 17846778507294037729 20871999 31 18341898450236782805 21069387 34 17418098732039373638 221357 26 18340761572963380485 22182313 1 18122344850245288569 22713019 99 18059856159964898195 22802520 49 18266741479186068585 22854114 59 11386365937289976707 23114952 82 18339641273192848764 231179 274 15357690877415463916 23227448 37 17605287352589642575 23379529 103 17557131020006315431 23382010 3 18260265282446627498 23402539 116 18201442415963350408 23402655 69 18340765944801958321 23493267 7 17095525093214897489 23557571 272 17825668025816707865 23559900 14 17703215326011456936 24859131 72 10447933866758185397 25 1 18261667082911114643 2748010 2 18122343746438693497 3060560 45 18271512139801062439 3323516 105 18271802415339712583 3759504 43 17313390045172525211 4175511 318 17968101927496101059 465052 167 12175611914973668325 474 4 13984672450954252110 4990 188 18342454842128246247 5902787 121 12822715202940533169 76465 3 17417252009871749718 9709674 26 18127401478678537971 9882013 296 9295291642188705853 > 358.69 8.88 1.77 1.46 0.07 0.01 0.39 0.01 4.23 0 -0.13 0 0 0.36 > 730.096 > 210.6 > 2 5 10 $$$$