229021 -OEChem-05132419053D 54 57 0 1 0 0 0 0 0999 V2000 -5.0423 -0.9296 0.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0920 0.0313 -0.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 -0.5029 0.2001 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8637 0.7705 -0.2230 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4132 0.8103 0.2750 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3552 -0.4406 -0.2417 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0510 -0.1795 -0.3379 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8470 -0.4614 0.2824 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8962 -1.7029 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 -1.7644 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 1.9016 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 1.3324 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 2.0930 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.7016 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 0.9268 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 -1.4787 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 2.0436 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2679 -0.4497 -1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 -0.8835 1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 1.0059 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 -1.4156 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 -0.0050 -0.6135 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8109 0.7992 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 0.8164 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 -0.3298 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9176 -1.6396 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 -2.6398 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3774 -2.0523 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 -2.5784 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 2.8041 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 2.1747 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8269 1.5115 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 1.8595 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 2.9418 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 2.3014 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -0.7405 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2281 0.1017 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 -1.6452 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 -1.3006 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 -2.5029 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 2.9962 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5604 0.0864 -2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1991 -1.5211 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2807 -0.1511 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 -0.8078 2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 -0.2582 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 -1.9256 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3679 2.0101 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 0.8397 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 -1.7593 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 -2.1134 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 0.2768 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1516 -0.5645 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5258 -0.6146 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 53 1 0 0 0 0 2 22 1 0 0 0 0 2 54 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 M END > 229021 > 0.6 > 1 > 12 1 -0.68 13 0.14 15 -0.28 17 -0.29 2 -0.68 20 0.14 22 0.28 41 0.15 53 0.4 54 0.4 7 0.28 8 0.14 > 2 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 5 3 4 7 11 12 rings 6 3 4 5 6 9 10 rings 6 5 6 8 13 15 17 rings 6 8 15 16 20 21 22 rings > 22 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 00037E9D00000001 > 77.7995 > 40.689 > 10366900 7 17531245080118627113 10967382 1 18411136952290022900 11578080 2 17488720316805770033 12011746 2 18407755932791968573 12236239 1 17822292371059645398 12403259 415 18130781261579803273 12553582 1 18410281523658992353 12788726 201 18196932171526448489 13140716 1 17978226389494335521 13221675 6 18335420179433982034 13224815 77 18113053831035565243 13583140 156 17313097579738091171 13862211 1 18411695483255080518 14790565 3 18338244747486453260 15099037 51 18410011035224416783 15196674 1 18411420574771545580 15375358 24 18409729569127894858 15536298 74 18343299279869602456 15788980 27 17989487415855650148 15848702 151 17917438579308935982 1601671 61 18410575063694878564 16752209 62 18339070510762085025 16945 1 18267592488063876721 17349148 13 18060135448871755631 17357779 13 18334846212874019045 18186145 218 18040991830793766733 19591789 44 18338517413595671862 19862831 5 18260829302026279590 200 152 18060137639199483961 20645477 70 18336543923167249148 21033648 29 18336535084277820665 21267235 1 18411145752678142358 21279426 13 18265615372999457294 221357 26 18412541007559748781 221490 88 18264214784095659610 22393880 68 18335406972594228357 23402539 116 18343579621027551828 23559900 14 18201710795194814456 2871803 45 18333447621520040052 296302 2 15574431011734437456 3004659 81 18262242110909034998 3286 77 16702292447426781906 335352 9 18411702071233831004 34797466 226 17418100966161294276 34934 24 18409445882453958330 350125 39 18411985737298288785 3545911 37 18412265055573279550 4214541 1 18413109441891040293 4340502 62 16371016169546209120 474 4 17531535398834095844 4921388 177 16226343597958019441 5104073 3 18412263895916117386 69090 78 18272649064730665870 7364860 26 18271241750340891936 9709674 26 18337110176187729003 9981440 41 17256244268728952552 > 441.01 10.2 2.01 1.14 3.68 0.48 0.21 -0.67 -1.88 -0.04 -0.06 -0.62 -0.34 0.05 > 940.342 > 244.6 > 2 5 10 $$$$