31378 -OEChem-04262413353D 56 59 0 1 0 0 0 0 0999 V2000 -1.1752 0.0273 1.4192 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 0.2874 1.8908 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1995 -2.1658 -1.2572 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 -1.6786 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8507 -0.5730 0.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3972 0.0214 1.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -0.1700 -0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0477 1.0767 0.0281 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3571 0.9399 -0.5787 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0784 -0.2835 0.0706 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2482 0.3373 0.4691 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2405 -1.3548 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -0.4504 -0.4336 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2115 -1.5771 0.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9392 2.2276 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 1.8100 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1664 2.2252 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 -0.4910 -1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 0.8937 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 2.1015 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 -1.5301 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 -0.8692 -1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 -0.4720 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 -1.5087 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5177 1.0366 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3101 -0.1391 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 0.2787 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 1.2217 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 0.7948 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1913 -1.1809 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -2.2704 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -2.3140 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 3.1802 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8996 2.3539 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0307 1.9586 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 2.4581 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 3.0716 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 2.4661 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 -1.4844 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 -0.4851 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 0.2264 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 2.0261 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 3.0264 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 -1.3798 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 -2.5327 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 -0.7192 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0075 -0.2947 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 -1.9302 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -0.6438 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 -2.2303 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1309 -1.7774 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 -2.9915 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 2.0060 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 1.0891 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9503 0.6846 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9228 -1.2504 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 49 1 0 0 0 0 3 14 1 0 0 0 0 3 52 1 0 0 0 0 4 23 2 0 0 0 0 5 27 1 0 0 0 0 5 56 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 31378 > 0.8 > 1 2 > 21 1 -0.34 10 0.34 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 3 -0.68 4 -0.57 49 0.4 5 -0.68 52 0.4 53 0.15 56 0.4 6 -0.57 > 3.8 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings > 27 > 7 > 0 > 0 > 0 > 0 > 1 > 15 > 00007A9200000001 > 90.2829 > 60.996 > 10366900 7 17167580500913836145 11089746 13 16630804409355242153 11963148 33 18187081789004284395 12035758 1 18201143404925204056 12107698 1 18187364337363238632 12236239 1 18059858401895459818 12403259 226 18335133189646001532 12403259 415 18271796926366551920 12403814 3 18342734135651863461 12422481 6 18340211799974514553 12553582 1 18261096483162132961 12592029 89 18410859832531872659 12633257 1 17346880082674770265 13140716 1 18264772245091530043 13224815 77 18334009514721706501 13288520 33 18334575737181653493 13583140 156 17241585334487241359 13675066 3 18201998850129467851 14341114 176 18408889516215864480 14849402 71 18263649635752933748 14955137 171 18413113865622972217 15196674 1 18408603699048647861 15209289 33 18186801378772078747 15375358 24 9511460030651321844 15788980 27 15051730902178066524 16945 1 18188197732954192845 17349148 13 17385724685917125241 1813 80 17095527309707990605 18186145 218 17749660870031776172 19141452 34 18060136569800366775 200 152 18060134340617192809 20028762 73 18341609373279345527 20261772 1 18341891917854951495 21033648 29 17916566688147478880 21267235 1 18333456438660611392 22182313 1 18199189498893620927 23402539 116 18201712972858842782 23522609 53 18044969872032022068 23557571 272 18411704253298750037 23559900 14 18335696156852930512 296302 2 13758358873361312165 335352 9 18335420167039840309 350125 39 18410577292556331116 392239 28 18187379748301691067 4340502 62 15698007353037500463 465052 167 18187654621254264747 5104073 3 18339923830448083945 5265222 85 18271813492767023692 542803 24 18060420226725770080 59755656 215 18260548887727721046 > 519.03 12.13 2.09 1.22 3.48 0.53 -0.2 -1.78 3.49 -0.31 -0.36 -0.31 -0.22 0.16 > 1125.559 > 284 > 2 5 10 $$$$