9818479 -OEChem-03282411123D 28 30 0 1 0 0 0 0 0999 V2000 -1.2957 -3.2402 -0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1773 -1.1505 0.0845 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 -0.4723 0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 -1.1554 -0.1497 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -0.2550 -0.2145 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2334 -1.4247 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 1.1202 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 0.1641 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1541 1.2919 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 0.1731 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -2.0177 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 2.5080 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 1.3585 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 2.5376 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 0.5625 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 -0.2429 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 -2.3659 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 -1.5825 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.9401 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8591 1.2103 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 -0.4818 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3993 -1.4486 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 3.4453 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7719 1.3944 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 3.4997 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3993 0.2555 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2598 1.5215 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1598 0.7014 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 9818479 > 0.6 > 1 2 > 20 1 -0.57 10 0.12 11 0.69 12 -0.15 13 -0.15 14 -0.15 15 0.27 2 -0.48 21 0.36 22 0.37 23 0.15 24 0.15 25 0.15 3 -0.9 4 -0.55 5 0.27 6 0.3 7 0.14 8 0.12 9 -0.14 > 1.6 > 7 1 1 acceptor 1 3 cation 1 3 donor 1 4 donor 5 2 4 8 10 11 rings 6 2 5 6 7 8 9 rings 6 8 9 10 12 13 14 rings > 15 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0095D16F00000001 > 44.0782 > 35.745 > 10411042 1 17906172102850815602 10493431 412 18270128902723779985 10967382 1 18194681466881164265 11680986 33 17980754162716344657 12173636 292 18338232644395071204 13027679 85 18267024045089980957 13140716 1 18194684988722620970 13380535 76 18269269063123834686 14614273 12 17972032548548216397 14790565 3 18339936900372162545 15042514 8 18408888446780096635 15309172 13 18195255424909949857 15669948 3 18409443691989112298 15775835 57 18264211309578218112 16945 1 18410848880248846416 20510252 161 18271247131597076560 20645476 183 18042705930571682870 20871998 184 18272655670385001575 21029758 27 18189064251317330089 2334 1 17906450283317733946 23402539 116 18343292687210835063 23463225 33 17974564689625150746 23557571 272 18200326514856404724 23559900 14 18343301441124180748 241688 4 18194400223938105059 2748010 2 15526018823305360993 3071541 12 17331120490440360357 3071541 250 17760656166766909791 43471831 8 18120372060350559579 528886 8 18339072675473133489 54173680 148 18338236067378263826 6333449 129 18411980234880426760 7364860 26 17403734450193999863 81228 2 18339355383089374107 9709674 26 18343306946834755518 > 287.88 4.89 2.98 0.63 5.51 1.05 0 -1.15 0.62 -2.1 -0.05 0.08 -0.05 -0.09 > 630.531 > 155.8 > 2 5 10 $$$$