440368 -OEChem-09042100123D 56 59 0 1 0 0 0 0 0999 V2000 -3.4437 -0.0590 -1.7916 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8941 -0.1117 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 -0.2370 -1.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -0.2406 0.2916 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2923 0.9603 -0.1769 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1293 0.9496 0.3988 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8463 -0.3637 -0.0442 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5079 0.1289 -0.3712 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4593 -1.5180 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 2.1673 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 -0.4514 0.4684 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0046 -1.6231 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 1.6546 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9323 2.1699 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 -0.3244 1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 0.8551 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 2.1400 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7333 -0.6296 0.1297 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0296 -1.6472 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 -0.6718 1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5464 -1.6238 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 0.9109 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6259 -2.1193 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 -0.3159 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 0.9115 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 0.9930 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9002 -0.3182 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 -1.5389 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9791 -2.4219 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 3.0047 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 2.5234 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -1.8224 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 -2.5039 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2203 1.8811 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 2.1753 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 3.0940 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 2.2042 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 0.5348 2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -1.2238 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 -0.3728 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 2.2509 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 3.0131 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 -0.4766 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 -1.6388 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6689 -2.6017 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 0.0651 2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 -1.6644 2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 -0.5958 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 0.6709 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9610 -2.4344 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8857 -1.7654 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 1.8550 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 -2.6260 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6151 -2.5842 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2860 -2.3364 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7870 -0.2402 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 49 1 0 0 0 0 2 18 1 0 0 0 0 2 56 1 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 440368 > 0.6 > 1 2 > 14 1 -0.68 11 0.14 16 -0.28 17 0.14 18 0.28 2 -0.68 21 0.06 22 -0.14 24 0.49 3 -0.57 49 0.4 52 0.15 56 0.4 8 0.28 > 2.8 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 5 4 5 8 10 13 rings 6 11 16 19 21 22 24 rings 6 4 5 6 7 9 12 rings 6 6 7 11 14 16 17 rings > 24 > 7 > 0 > 0 > 0 > 0 > 1 > 5 > 0006B83000000001 > 85.0385 > 45.774 > 10366900 7 17749108910889161640 10498660 4 17676478419832832132 11089746 13 13190341304854151022 12011746 2 18334858320249292685 12403259 226 18412820309151496105 12403259 415 18343012290049655249 12553582 1 18341037579871281444 12788726 201 18334854961859752377 12916754 54 18343302604369312649 13224815 77 18187361021569014129 13288520 33 18272655640457347877 13533116 47 17917429890405681144 13583140 156 16588030125205033425 13862211 1 18411419484604349762 14790565 3 17403746540475093657 15196674 1 18410855438759067216 15536298 74 18342734152367827192 16752209 62 18338790126733493408 16945 1 18412535535396672473 17349148 13 17703792534929168287 18186145 218 18113890546726338609 18681886 176 18341327885828429344 19591789 44 18410572877081842626 19862831 5 18334295357790848928 200 152 18060137634857108928 20028762 73 18059568139717297583 20645477 70 18336825389902275648 20871999 31 18408606933380242960 21033648 29 18040985259235770013 21267235 1 18412271648400813471 221357 26 18412261726936818917 221490 88 18337956799840358298 22393880 68 18334005077798930685 23402539 116 18341895147976319772 23522609 53 18126036885843823433 23557571 272 17917715665003253441 23559900 14 18340481270069480497 26918003 58 11887953254634668166 2838139 119 15648200632405054190 2871803 45 18260265256925016448 296302 2 13334739037569611624 3004659 81 18188494571762540462 335352 9 18411699881728814405 350125 39 18411421679158811617 4214541 1 18411982433919519581 4280585 95 17477210427745409166 465052 167 18202006563711682639 474 4 17168437059870442676 5104073 3 18341610395364738465 542803 24 17967251983611881245 59755656 215 18409449176604502695 7495541 125 17704069625087206698 9709674 26 18263362645615312675 > 476.3 11.42 2.18 1.15 1.51 0.46 0.34 -2.84 -3.4 -0.22 0.02 0.09 -0.17 0.08 > 1019.847 > 261.6 > 2 5 10 $$$$