54687618 -OEChem-04262416143D 39 41 0 0 0 0 0 0 0999 V2000 1.1268 3.3799 0.1008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 2.0128 0.3229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 -2.3674 0.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4103 -0.5878 0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 0.8120 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 -0.2084 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 -1.1569 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 1.1105 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2342 -0.8250 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 1.6449 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 -1.5196 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 1.3741 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 -0.7063 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 -1.5164 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 -2.4233 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 1.5538 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 1.7225 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 -2.4172 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 -3.3240 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 2.0819 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 2.2506 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 -3.3210 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 2.4303 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 -0.3520 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -1.8808 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3949 -1.2194 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9407 -1.1689 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0921 0.3344 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 -0.8572 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 -2.4314 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 1.2862 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 1.5996 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 -2.4224 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 -4.0264 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 2.2216 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 2.5241 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 1.5502 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6492 -4.0236 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 2.8419 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 37 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 54687618 > 0.6 > 1 2 > 33 1 -0.14 10 0.14 11 0.12 12 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.15 39 0.15 4 -0.29 5 0.08 6 -0.12 7 0.62 8 0.08 9 0.14 > 3 > 6 1 13 hydrophobe 1 2 donor 1 3 acceptor 6 11 14 15 18 19 22 rings 6 12 16 17 20 21 23 rings 6 4 5 6 7 8 10 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342778200000001 > 88.2357 > 30.446 > 104564 63 18265618873450531143 10688039 33 17970065759086439563 10871710 139 17900846029522627188 10967382 1 18194682553734698088 1100329 8 18338228268044494288 11578080 2 17416106511780923859 116883 192 18266733773877738975 12236239 1 17559664041309094449 12422481 6 18193303904162198579 12643181 29 18196661701353182958 12730499 353 17682955497653005141 12788726 201 18119516885038015434 13004483 165 18195802097269726051 13132413 78 17404029609485148261 13140716 1 18410566285045483048 13149001 5 18341037567113454460 13583140 156 16805604707572424312 13911987 19 18191023391780391988 13965767 371 17768011736822942931 14178342 30 18339910632541571464 14223421 5 18267582601281347984 14790565 3 17979929206963389736 15042514 8 18338237055605941874 16728300 4 16595602208667624970 16752209 62 18410283731304318202 16945 1 18268715093735863809 17138139 8 17768484484168138725 17357779 13 18122049060359130799 17492 54 18188757341734197197 19591789 44 18265895757207636971 20028762 73 18202559567328085039 20602899 9 16271633499571158767 20739085 24 17614021984972664851 21197605 99 18339374011401981627 21524375 3 18190178984177405851 21641784 216 17825957193169841988 22182313 1 18129400223457087414 22907989 373 18335989769422947245 2334 1 18337951315842555856 23419403 2 17487601147227964523 23558518 356 18188207727279897600 23566358 2 18269281330062369140 238 59 17539373602395744061 266924 87 18049716618352656708 2748010 2 18340778035113817074 283562 15 18120929774838794624 34934 24 18262234405368096690 350125 39 18193841672322046528 352729 6 18342740676317401328 4058900 60 17757844324835340797 474 4 18054506902989334137 5104073 3 18338221744611768544 6443956 14 17689712382819857479 70251023 43 18267300031019976754 7164475 11 18265895954755092300 7237137 82 18264788678337921124 81228 2 18116144665843586361 9709674 26 18341886437429429996 9981440 41 16695213929001346336 > 458.48 6.83 4.55 1.15 6.36 1.25 0.18 -0.63 0.61 -3.9 0.3 -0.71 -0.02 0.62 > 992.435 > 250.9 > 2 5 10 $$$$