5318088 -OEChem-05062417293D 56 61 0 1 0 0 0 0 0999 V2000 0.9626 -2.6681 -0.8744 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7787 3.6120 -1.2513 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 -4.9326 -0.6241 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 3.0527 -3.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2772 -0.0602 1.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 1.2213 5.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 -0.4064 -0.5995 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9977 -1.4556 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 -1.2706 -1.1438 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3445 1.2002 0.1934 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2707 0.8843 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 -0.0591 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3732 -1.3543 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 1.6439 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 -2.7070 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 -0.9467 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 1.2060 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5336 1.3936 -2.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 -2.5503 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 2.8538 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1224 -3.8866 -0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 -3.8006 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2293 2.5952 -2.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8859 3.3250 -2.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6821 -0.6329 -1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 -0.9631 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 2.3641 2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 0.0527 2.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 -0.3353 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 -0.6654 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 2.3687 3.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 0.0575 3.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0697 -0.3516 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 1.2155 4.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 -0.1507 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 -1.2101 -2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 1.9427 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6197 0.1612 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9287 -0.2340 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 0.8638 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2021 -2.5018 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 -4.8459 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 4.2599 -3.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5813 -0.6183 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -1.2234 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0976 3.2734 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 -0.8639 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 3.0297 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7586 -0.0927 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0945 -0.6834 2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 3.2778 3.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -0.8417 4.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1942 -4.6880 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 2.4232 -4.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9131 0.1329 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 2.1028 5.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 20 1 0 0 0 0 2 48 1 0 0 0 0 3 22 1 0 0 0 0 3 53 1 0 0 0 0 4 23 1 0 0 0 0 4 54 1 0 0 0 0 5 33 1 0 0 0 0 5 55 1 0 0 0 0 6 34 1 0 0 0 0 6 56 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 27 2 0 0 0 0 17 28 1 0 0 0 0 18 23 2 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 23 24 1 0 0 0 0 24 43 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 30 2 0 0 0 0 26 45 1 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 28 32 2 0 0 0 0 28 47 1 0 0 0 0 29 33 2 0 0 0 0 29 49 1 0 0 0 0 30 33 1 0 0 0 0 30 50 1 0 0 0 0 31 34 2 0 0 0 0 31 51 1 0 0 0 0 32 34 1 0 0 0 0 32 52 1 0 0 0 0 M END > 5318088 > 0.8 > 1 2 > 51 1 -0.36 10 0.29 11 -0.14 12 0.14 13 -0.14 14 -0.14 15 0.08 16 -0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.08 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.15 5 -0.53 50 0.15 51 0.15 52 0.15 53 0.45 54 0.45 55 0.45 56 0.45 6 -0.53 7 0.29 8 -0.14 9 0.42 > 2.8 > 12 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 5 1 7 8 9 15 rings 6 11 14 18 20 23 24 rings 6 16 25 26 29 30 33 rings 6 17 27 28 31 32 34 rings 6 8 13 15 19 21 22 rings 7 7 8 10 11 12 13 14 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 612 > 005125C800000001 > 119.4585 > 61.043 > 10032420 55 17699249271648175285 10165383 225 17693411874174533550 107951 10 15745752515549199001 11434127 23 17703793596603592582 11582403 64 17027389280933057989 12156800 1 17322895293234852629 133893 2 17536333753054745060 13994607 96 17489296478320893712 14279260 333 16843055092434555614 15219462 58 17058959696035743342 15297060 5 16045420012275919027 15324884 4 17757582675311325591 15444296 8 16242011733111458882 15513586 35 17531828943091473636 20600515 1 18130238158727999639 20764821 26 15976333530552762792 23419403 2 17486175055167221421 23559900 14 17614824641557944111 24941158 1 13726388309198894984 3380486 77 18191036796326148799 35225 105 18270379629966282450 3552219 110 18053677042730802330 376196 1 16958146385397150628 469060 322 18187935014047351690 57527306 92 17603576392802494701 57527573 199 13517181663687145200 9981440 41 17830442895942672460 > 664.49 6.57 4.89 4.49 13.31 4.13 -3.71 2.24 -1.4 -5.72 2.11 -0.9 -6.42 -0.42 > 1508.335 > 344.2 > 2 5 10 $$$$