53092278 -OEChem-04192417363D 49 52 0 0 0 0 0 0 0999 V2000 -2.9631 0.0045 1.7038 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -1.5651 -0.8234 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 3.0280 -0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 -4.1786 -0.7838 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0783 2.9292 1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 -2.2002 0.3848 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9969 1.0138 0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 -1.4397 0.7231 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 0.1091 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -1.1673 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 -2.6895 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 -2.5589 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4009 -0.3996 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 0.4928 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 -2.0600 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -1.3209 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1476 -1.6761 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -3.4864 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7853 -3.3394 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 0.0097 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4273 -1.8281 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0715 2.3231 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.9833 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5252 -0.6877 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 2.9897 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 3.5213 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8209 2.4191 -1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3921 3.4822 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 2.3801 -1.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9974 2.9116 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 -3.5942 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 -2.7738 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 1.4647 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 -3.0544 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9587 -2.3807 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 -4.3542 -1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 0.6680 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1756 0.6955 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8393 0.5068 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4715 -0.8527 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2555 -2.4409 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 4.0011 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 2.3876 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4492 -0.2308 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 3.9962 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 2.0020 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 3.9001 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 1.9347 -2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0804 2.8810 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 19 2 0 0 0 0 5 22 2 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 37 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 53092278 > 1.4 > 1 55 6 11 57 56 9 43 30 4 24 46 22 52 39 44 66 7 33 42 29 58 49 17 5 50 40 51 45 18 23 35 31 64 71 28 41 12 37 21 74 19 2 15 69 48 20 13 8 53 32 3 16 70 14 62 36 47 10 68 63 54 65 27 67 61 25 38 73 72 59 26 34 60 > 42 1 -0.24 10 0.08 11 0.42 12 0.03 13 -0.14 14 -0.15 15 -0.15 16 0.65 17 -0.15 18 -0.14 19 0.62 2 -0.36 20 0.14 21 -0.04 22 0.57 23 0.34 24 -0.05 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.57 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.23 7 -0.55 8 -0.62 9 0.12 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 6 16 21 24 rings 6 25 26 27 28 29 30 rings 6 6 8 12 16 18 19 rings 6 9 10 13 14 15 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032A1FB600000001 > 94.8521 > 45.76 > 10290309 65 18269563754174598198 10688039 33 18187090584674052366 108634 29 18197220235414916614 10864689 126 18051698737523169532 11014199 57 18122631814243606650 11135609 187 18048304554035320421 12156800 1 18047155696983961816 12422481 6 18118432642858149977 13402501 40 18337112250683605481 16993438 75 18335703784793644849 20764821 26 18337676308559195685 21033648 144 18200589332178975582 22113638 7 16971386128597408821 25019877 29 17632312172582307439 25265897 201 17342138993390229663 3052486 1 18187650159284247968 35225 105 17824795920133537661 373842 8 17758671149211365154 437795 51 18118111486889782869 4409770 3 18336260146077271526 469060 322 16588315947158035751 508706 21 18408879620674635007 7237137 82 18262253157264058372 > 582.82 11.15 5.95 1.28 14.25 0.09 0.12 0.81 -0.88 -6.61 0.99 -1.25 -0.49 1.97 > 1255.922 > 321.2 > 2 5 10 $$$$