6921599 -OEChem-03282410003D 33 33 0 1 0 0 0 0 0999 V2000 0.4165 -2.9529 -0.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 1.0944 -1.9514 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8073 1.4852 0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 0.0342 0.5080 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4924 0.8094 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 -1.0870 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 -1.8425 0.1639 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4796 -0.9500 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 1.8768 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2186 1.4043 -1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 -0.3354 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1004 -0.7662 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 0.4882 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2235 0.0572 1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 0.6842 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 0.6779 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 -0.3427 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 0.1096 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -1.7499 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 -0.7004 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 -2.2474 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 2.4532 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9349 2.5772 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9472 1.4274 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 2.1327 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 1.9243 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 0.6467 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4699 -0.4910 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7314 -1.2486 2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -3.5133 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7159 0.2062 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0625 1.8736 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 1.5613 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 32 1 0 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 14 2 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 M CHG 1 4 1 M END > 6921599 > 0.6 > 1 9 17 15 20 14 4 10 19 13 8 12 2 16 6 21 3 18 7 22 5 11 > 21 1 -0.68 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 0.08 16 0.45 17 0.45 2 -0.53 28 0.15 29 0.15 3 -0.53 30 0.4 31 0.15 32 0.45 33 0.45 4 -0.91 5 0.5 6 0.5 7 0.42 8 -0.14 > 4 > 8 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 3 5 9 10 hydrophobe 6 8 11 12 13 14 15 rings > 15 > 1 > 0 > 0 > 0 > 0 > 1 > 10 > 00699D7F00000001 > 35.3062 > 40.601 > 10465860 71 15051720998025816745 11127187 94 12823303415511950377 11132069 177 18041005054950585409 11221954 11 17825371990885436181 11725454 13 17098579493624922863 12173636 292 18201443613773792857 12363563 72 9078845052047695600 12633257 1 17022621991883735440 12824470 246 12902986196172539145 13764800 53 18262249905356519664 15276787 5 16371549433097149656 15342168 16 18410020952452083461 15775835 57 18059856160059895688 16945 1 18050842226333520287 1813 80 16982386235933856710 18186145 218 18272371975405940916 18219364 16 18338796831246222136 19107657 9 18409455812307882404 19765921 60 17917703604365828018 19786989 88 18338511933243736887 20645476 183 17202761497590916143 20871999 31 15410601627850065941 21296965 12 18260826029177005382 21296965 67 8430317913512617858 21524375 3 18335979848180472050 21639500 275 18342171107803740934 21731516 1 8574438646765558850 21947302 44 18189621544419151115 23175994 123 17903088728759820438 23557571 272 17823159898518811603 25 1 18343305847016821514 27216 239 18118404175123678584 3082319 5 15338847473288451888 4072396 5 14996571638645936489 4463277 69 10806491257608053749 81228 2 17762060239216595578 90316 7 16081092588711857701 > 286.1 6.28 2.14 1.51 3.23 1.13 0.1 -5.05 -0.61 0.66 0.28 -0.48 -0.42 0.52 > 579.841 > 168.3 > 2 5 10 $$$$