67055901 -OEChem-04262411023D 55 59 0 0 0 0 0 0 0999 V2000 -5.7009 2.8328 0.0648 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 -1.7409 -0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 0.3433 0.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 0.4160 0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7196 2.5375 -1.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 0.3633 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 1.2750 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3254 1.1819 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5899 2.0592 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 1.9696 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8162 -0.3961 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 -1.7585 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 -2.4206 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 -0.3683 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 -2.4796 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7325 -3.8123 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 -3.8699 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 -1.8881 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 -4.5367 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 1.7991 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 -1.6489 1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -1.5597 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 2.3514 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 -1.0813 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -0.9920 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 -0.7529 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 2.6380 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 3.1488 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 3.0354 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5687 3.3542 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 -0.3800 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 1.9787 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2483 0.6752 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3283 0.5160 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 1.8783 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6400 2.7450 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4456 1.3797 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4925 1.2861 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7179 2.5904 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9340 3.5046 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 -4.3582 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 0.1761 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 -4.4544 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 -5.6218 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 2.3881 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 1.9257 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -1.8982 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -1.7377 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 -0.8929 2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 -0.7338 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5664 -0.3086 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9638 2.4736 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 3.3852 2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 3.1759 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 3.7504 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 40 1 0 0 0 0 2 11 2 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 14 2 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 4 42 1 0 0 0 0 5 23 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 67055901 > 0.8 > 1 55 15 52 22 29 35 32 34 59 27 11 40 20 39 12 6 54 31 7 14 36 2 3 24 13 58 43 61 4 9 50 28 38 51 45 42 44 53 46 48 19 33 8 37 21 60 49 41 17 10 16 23 47 25 5 30 26 56 18 57 > 39 1 -0.9 10 0.27 11 0.48 13 0.31 14 0.41 16 -0.15 17 -0.15 19 -0.15 2 -0.62 20 0.51 21 -0.15 22 -0.15 23 0.17 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.62 30 -0.15 4 -0.87 40 0.36 41 0.15 42 0.4 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.14 9 0.27 > 6.2 > 11 1 1 cation 1 1 donor 1 4 donor 1 5 acceptor 3 2 3 11 cation 3 3 4 14 cation 6 1 6 7 8 9 10 rings 6 12 13 15 16 17 19 rings 6 18 21 22 24 25 26 rings 6 2 3 11 12 13 14 rings 6 5 23 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 03FF311D00000001 > 96.9108 > 55.999 > 10411042 1 17402049994518686367 10439779 11 18122051010189802681 10675989 125 18340769221799319065 1100329 8 18411983555285772650 11513181 2 18058170712252074798 11578080 2 17244383656553574286 12107183 9 18263064644184904000 12422481 6 18193532662874114544 13140716 1 18409731776588240867 13944108 23 17975980860412536957 14020679 6 17821452347906782810 14117953 113 18194395602996769998 14178342 30 17977657946678740352 14790565 3 18410862048893096829 15081414 286 18052260596581063279 15082195 135 18340471293504192815 15439362 3 18411419514458546548 15664445 248 17983869890764417054 1601671 61 18264770969539178907 20642791 178 18262240023232681840 20691752 17 17386557102767628362 20715895 44 18339634560216636664 20739085 24 18261402117472841197 20764821 26 18189035590694973404 20905425 154 17836653289993684102 21033648 144 18186792591833487541 22393880 68 18197509621879564076 23558518 356 18118121604724806154 23559900 14 18273221876652042790 3178227 256 18264783072651297219 350125 39 18410580617404324291 3680242 22 18263078834361230386 4144715 1 18264492974425442962 474 4 18341609266368548611 508706 21 18050857916186351342 5104073 3 18334859449968077971 59755656 215 17834674172984225214 70251023 43 17406841679014067687 > 592.48 11.18 5.73 1.21 10.52 2.27 0.05 -12.25 0.25 -1.88 -0.11 -0.23 -0.61 -0.2 > 1308.573 > 310 > 2 5 10 $$$$