443375 -OEChem-05072415403D 51 55 0 1 0 0 0 0 0999 V2000 -0.0709 -1.2842 2.3166 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8648 -1.9511 -0.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 -2.0274 1.2816 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0307 -0.0953 0.1542 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 0.7078 0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4783 -0.9963 -0.7566 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -0.4726 0.0989 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8340 -1.9289 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 -0.7350 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 0.5653 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -1.2821 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4198 -0.3362 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3038 1.7827 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 -3.0635 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 -0.7151 -1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0415 -0.8783 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6048 -0.2476 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1880 0.9067 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 -3.0091 2.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7737 0.8240 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5076 -3.0307 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6968 -1.8601 -1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9472 -0.5013 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1565 1.8558 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 1.6569 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 3.0300 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8899 0.4543 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5030 1.6155 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4413 2.7956 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 4.1687 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 4.0514 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 -1.0670 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2444 0.7753 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -4.0139 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 0.1895 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1808 -3.0095 2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -3.9981 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -2.7756 3.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 -1.8897 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1464 1.5662 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -3.9266 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4003 -1.8357 -2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2493 -1.4049 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8687 2.7651 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0866 0.7001 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7161 3.1453 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9412 0.2879 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2544 2.3440 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4846 2.7055 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1368 5.1465 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 4.9382 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 16 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 39 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 13 25 2 0 0 0 0 13 26 1 0 0 0 0 14 21 1 0 0 0 0 14 34 1 0 0 0 0 15 22 1 0 0 0 0 15 35 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 24 28 1 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 30 2 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 443375 > 0.8 > 1 7 12 5 10 3 6 11 8 2 4 9 > 46 1 -0.57 10 0.28 11 0.57 12 -0.24 13 0.09 14 -0.15 15 -0.15 16 0.71 17 -0.15 19 0.3 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 -0.15 31 -0.15 33 0.37 34 0.15 35 0.15 39 0.27 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.7 50 0.15 51 0.15 6 0.03 7 0.61 8 0.12 9 0.09 > 4.4 > 11 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 5 6 12 17 18 20 rings 6 13 25 26 29 30 31 rings 6 17 18 23 24 27 28 rings 6 8 9 14 15 21 22 rings 7 3 5 7 8 9 10 11 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0006C3EF00000001 > 109.2553 > 55.931 > 10050765 1 18340205301441816647 10411042 1 18123188992684206662 10554248 39 17988352681866024053 10595046 47 18271804674940753821 10673678 19 18202286947787513094 10675989 125 18411421756373790792 10721379 63 18411419488719943434 10906281 52 18042411416438778100 11093857 5 17604726601913419235 11115154 58 18124896576837745044 11135609 127 18130499812177860116 12107698 1 18270403784724834836 12166972 35 18059012774764816881 13540713 4 18116733974096134914 13590594 115 18122920737178723680 13955234 65 17968366854132899027 14068700 675 17844815776650189418 15001296 14 18409163320934898371 15183329 4 18130794400143055495 15439362 3 18341051938970565908 15484559 13 18270973366978830014 15664445 248 18270122297459795390 15684393 108 18128233771281316407 1577012 14 18060420210395480277 15840311 113 18409453562441598621 17844677 252 18341619170594846517 17899979 129 18412553123641171092 17980427 26 18262502802175133526 18681886 176 18272648996243544450 20157964 124 18412828009827150797 20715895 44 18338515356649313184 21033648 144 18260257578156377551 21033648 29 17603879930767365363 22122407 14 18264500481885715529 221357 26 18263366906022416861 23081809 10 17561079203642867717 23559900 14 17988918951212037731 244849 19 18115609147777908194 255183 451 17986963951488204670 27425 322 18337388343739474479 3004659 81 18060421274650447551 3411729 13 18411415150713205900 34797466 226 18343586248468090111 376196 1 18123182678849841960 394071 54 18260265274274054725 397830 11 18115318886030982107 4073 2 18335423534041148339 44317340 157 18410302414918113755 4516262 110 18263632009122333253 46194498 28 18343022155430837286 5104073 3 18040432218198928715 5109719 28 18190749815617907545 57091435 61 18336543914688435256 9658208 31 17603878826766033443 > 606.3 18.3 4.39 1.4 39.6 2.86 -0.47 8.55 3.93 -10.26 -0.4 -1.22 -1.36 0.15 > 1358.453 > 318.2 > 2 5 10 $$$$