55630498 -OEChem-05042406413D 52 54 0 0 0 0 0 0 0999 V2000 -4.6433 0.4488 1.4059 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3046 -0.2027 0.5199 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 0.1162 2.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8571 1.2302 1.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2232 1.0397 0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 2.3810 -1.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 0.9272 -0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6063 -0.5847 1.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9744 -0.9886 0.5327 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 0.9049 0.1353 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5197 -1.5828 -0.5014 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 -1.8271 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8810 -0.8258 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2367 -3.2101 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3656 -2.1948 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1940 -3.1184 -1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 1.2568 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8516 2.1284 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 1.7806 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 2.4685 -1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 1.7300 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 0.1222 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 0.6417 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 0.9807 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 -0.4765 1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7422 1.2404 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -0.2166 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5595 -1.3516 -1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7719 -2.8175 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 -1.3595 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1505 -1.9405 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7556 -0.2281 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3561 -0.3195 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 -3.7218 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 -3.8161 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0022 -2.0824 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9807 -2.6524 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 -2.7388 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5660 -4.1165 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8324 2.4770 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 3.1330 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 0.4207 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 1.4523 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 -1.1519 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 1.9136 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -0.6906 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 -0.5329 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5613 -1.1247 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9368 -2.2463 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 -2.9805 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -3.6820 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7407 -2.7652 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 21 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 21 1 0 0 0 0 10 23 1 0 0 0 0 10 42 1 0 0 0 0 11 28 1 0 0 0 0 11 29 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 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 41 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 55630498 > 1 > 1 45 11 47 56 31 19 29 16 22 36 49 40 53 58 43 52 55 25 50 2 59 24 60 39 57 12 8 21 42 27 28 54 20 48 13 7 32 23 37 44 9 14 33 17 18 46 3 10 38 41 15 35 34 30 51 6 5 26 4 > 33 1 1.5 10 -0.55 11 -0.85 12 0.36 13 0.36 17 0.08 18 -0.15 19 0.05 2 1.45 20 -0.15 21 0.71 22 -0.01 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.36 29 0.36 3 -0.65 4 -0.65 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.28 6 -0.57 7 -0.65 8 -0.65 9 -0.85 > 8.2 > 10 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 5 17 18 19 20 rings 6 22 23 24 25 26 27 rings 6 9 12 13 14 15 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0350DAA200000001 > 43.2596 > 50.788 > 10291535 26 9223228564205612797 10554248 39 14779539038243793354 10677351 14 18409166611170173356 11135926 11 16008743572241868520 11227150 75 13968858377787681591 11393246 34 18341612594398737943 11524674 6 17632576029032879527 11963148 33 18189889830412067690 12596602 18 17846779628348853384 13583140 156 16056887927211621713 1361 4 18341332185507957070 13690498 29 17967819297152323364 13782708 43 18272369776287908694 14117953 113 18409722968454388031 14251764 30 18271807900102685088 14556957 393 16443068261736390742 14950920 106 17489590086506077385 15119646 57 12829479321571785247 15183329 4 18335139804365142274 15188451 53 17988920128597085719 15289351 153 9150877353925681014 15348495 7 18060698403173177992 15352257 5 18272937094334158398 15361156 5 18041010500747947653 15728490 51 18337950194972175180 15799311 1 18341063934060025046 15880784 105 18342739662884916233 17780758 139 17988926678353913337 17857418 61 18334008423726075793 17913733 40 14620804803193462637 18927931 339 18113342998826314649 19958102 18 18410571786361051282 20028762 73 18410852183585768310 21033648 29 14907638787226084185 21424621 283 9439410137410621805 21623969 137 17203332200081788550 2303208 19 18342458093798388420 23081809 10 16805889485996248320 23389318 12 18188488103240879004 23522609 53 18192743161000151093 23559900 14 18040989674589354981 24771293 8 18113900507558098852 312425 54 18059859441282866123 328310 18 12396573010539856711 335507 130 18113911455022917684 397830 11 18129366237718296128 444735 86 17968650524165192154 504579 68 17240485788715940182 6009941 240 17346324752225473817 6431902 208 17894631474033141811 6691757 9 18060429015378663283 8863177 126 18343300354017614926 > 554.35 20.84 3.21 1.69 17.49 1.84 -0.38 12.86 -0.12 -3.98 1.61 -0.29 -0.06 -0.93 > 1139.121 > 319.5 > 2 5 10 $$$$