6917713 -OEChem-04182400153D 57 61 0 1 0 0 0 0 0999 V2000 2.1131 -1.4053 1.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6765 1.2986 -0.1816 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 -0.4757 0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1130 3.1250 0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 -1.1801 -0.0505 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1761 0.2357 -0.3502 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3096 0.3267 0.1543 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1945 -0.8319 -0.4179 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1440 -1.3709 0.2977 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6127 -0.6949 0.1523 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2787 0.6545 -0.1986 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8578 -2.3215 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -2.2054 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9632 1.7174 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 1.7743 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0707 1.2937 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7043 0.4334 0.4010 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6620 -1.7265 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2861 0.4968 -1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0118 -1.0497 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.2051 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 -2.7163 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5643 1.0604 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 0.9080 -1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8186 0.6597 1.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4185 2.1990 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 0.1712 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 -0.7574 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 -0.7690 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 -3.2996 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 -2.3232 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -3.0051 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 -2.3658 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9103 2.0170 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 2.4751 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 1.6916 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 2.7570 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 1.3033 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 2.2953 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5529 -2.6598 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5933 -1.9742 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 -0.1455 -2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 1.5345 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 0.3033 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6758 -1.1304 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5153 -1.5622 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 -3.5321 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 -2.9122 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7316 -2.7913 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0142 0.1655 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8317 1.8903 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 0.8965 -2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1181 0.0509 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6584 1.7140 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 0.4221 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5558 1.0016 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8902 0.3571 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 17 1 0 0 0 0 2 56 1 0 0 0 0 3 21 1 0 0 0 0 3 57 1 0 0 0 0 4 26 3 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 23 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 M END > 6917713 > 0.6 > 1 > 16 1 -0.3 12 0.09 16 0.14 17 0.28 2 -0.68 21 0.04 22 0.09 23 -0.07 26 0.49 3 -0.53 4 -0.56 5 -0.04 56 0.4 57 0.45 6 0.09 9 0.09 > 1.8 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 5 10 11 17 18 20 rings 6 5 6 7 8 12 13 rings 6 7 8 10 11 14 15 rings 7 1 5 6 9 16 21 23 rings > 26 > 8 > 0 > 0 > 0 > 0 > 1 > 2 > 00698E5100000001 > 92.1097 > 45.769 > 10411042 1 17762899871074449694 11552529 35 17916298506390298695 11578080 2 16628258073859657770 12107183 9 17764593122668465961 12236239 1 18186803569316234334 12403259 226 18191300486233052772 12403259 415 18187642479418876285 12403814 3 17968096409317473453 12633257 1 18342171116272401971 12788726 201 17418106398593570896 13140716 1 18410016515993570283 13224815 77 18413390917184106207 13583140 156 17313369098627116651 13631057 29 17982447397822984095 13675066 3 17967818232374472873 14223421 5 18336824195515992404 14341114 176 18339647737102499618 14341114 328 18201722872579306673 14739800 52 17774426292085990432 14787075 74 18338792428857049955 14790565 3 18122067769384943012 14849402 71 18337672023147601344 15196674 1 18411417328029542291 15238133 3 16701744834912059235 15475509 35 16660635199404697834 15788980 27 17967535666513083249 1601671 61 18409448072956026622 16945 1 18194675960722755751 17349148 13 17676209082380750528 17492 89 18410572864355923823 17844677 252 18338803307982986221 1813 80 16877943836552763437 200 152 18272642429818375495 20511986 3 18337658798362340053 20715895 44 18047181957026549317 20739085 24 18334868181515478764 21033648 144 18336256920498823372 21033648 29 18114166515397155709 21033650 10 15195023638181616914 21267235 1 18411426085552436754 21623110 236 18411984689194055569 21756936 100 17986383602485311380 22182313 1 17749938977970255908 23402539 116 18201995543015225717 23559900 14 18341326691822467050 296302 2 18343022203076338547 335352 9 18339922606482955790 34934 24 18339920519033546781 350125 39 18410292502328766836 3545911 37 18407760326311351574 392239 28 18411420609110276369 4340502 62 17530684333451721979 474 4 18342739602443806059 5104073 3 18407763625315896499 542803 24 17346883346960639641 633830 44 18059861640327207687 636775 72 17404861940221282008 9709674 26 18408889533396318339 9999458 23 18334295371150400718 > 512.48 11.52 2.71 1.12 2.22 0.1 -0.14 -3.41 1.83 -2.77 0.06 0.82 -0.19 -0.24 > 1113.761 > 277.3 > 2 5 10 $$$$