51439782 -OEChem-04252400393D 66 70 0 1 0 0 0 0 0999 V2000 -3.7906 -0.1626 1.4204 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9961 -0.6885 2.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 0.4363 2.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3181 -2.2319 -2.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2427 -1.1304 2.3486 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9498 -1.4336 1.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2216 0.9304 0.1724 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 -1.9670 0.2886 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0243 -0.3181 0.3082 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 -2.9937 0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 1.3295 -0.7128 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0852 1.4332 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1493 2.0272 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 2.1005 -1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7190 2.7019 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6076 3.2178 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 -1.4506 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 -0.5695 -1.0968 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2943 0.6459 -1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 -2.1978 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 1.1470 -1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 -1.6883 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 -1.7158 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 2.2766 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2476 -1.1430 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 -2.7280 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5694 -2.9597 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2115 -3.2103 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4859 2.3687 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 0.5857 -1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 -3.4752 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2739 -1.9389 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 -2.3557 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 3.2324 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 3.3730 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 4.2427 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 4.3100 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 2.1462 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 0.6187 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9786 1.6166 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6129 2.7528 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 2.5045 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 1.3517 -2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3359 1.9844 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3723 3.5309 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0393 3.6271 -2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0745 4.0364 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7612 -0.9417 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 1.4466 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 0.4008 -2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 -1.1136 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6842 0.3623 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 -3.3348 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 -3.7960 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7851 -3.8029 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -0.2661 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 -4.2669 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4770 -0.9142 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8433 -2.1842 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6805 -2.5768 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1398 1.1426 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 -3.7465 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 3.1948 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 3.4256 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 4.9824 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 5.1029 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 4 22 2 0 0 0 0 5 25 2 0 0 0 0 6 33 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 8 27 1 0 0 0 0 9 18 1 0 0 0 0 9 25 1 0 0 0 0 9 52 1 0 0 0 0 10 26 1 0 0 0 0 10 33 1 0 0 0 0 10 62 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 61 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 28 1 0 0 0 0 20 32 1 0 0 0 0 21 24 1 0 0 0 0 21 30 2 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 24 29 1 0 0 0 0 24 34 2 0 0 0 0 26 31 1 0 0 0 0 27 33 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 35 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 34 36 1 0 0 0 0 34 63 1 0 0 0 0 35 37 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > 51439782 > 1.6 > 1 63 49 82 8 67 70 20 95 61 71 37 69 104 35 115 105 22 72 13 116 45 44 107 64 119 38 92 6 76 42 91 11 90 30 75 36 24 32 100 10 29 21 58 102 73 87 81 96 108 65 41 5 88 112 15 101 40 111 46 77 18 4 47 94 48 66 97 86 17 19 118 57 79 117 59 99 25 7 39 85 34 78 3 43 23 33 12 51 80 83 28 14 52 93 114 89 98 55 62 50 74 113 106 27 109 103 26 31 16 84 2 68 54 9 56 53 60 110 > 44 1 1.45 10 -0.55 11 0.03 12 0.36 13 0.36 17 -0.01 18 0.36 19 0.18 2 -0.65 20 -0.14 21 -0.18 22 0.57 23 -0.15 25 0.69 26 0.12 27 0.36 28 -0.15 29 -0.15 3 -0.65 30 -0.3 31 -0.15 32 0.14 33 0.57 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 5 -0.57 51 0.15 52 0.37 55 0.15 56 0.15 57 0.15 6 -0.57 61 0.27 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.85 8 -0.42 9 -0.73 > 9.8 > 14 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 11 21 24 29 30 rings 5 8 9 18 22 25 rings 6 17 20 23 26 28 31 rings 6 24 29 34 35 36 37 rings 6 7 12 13 14 15 16 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 12 > 0310E8A600000001 > 69.2157 > 71.159 > 10439779 11 18194108630029553153 10842077 115 18193809717823704797 10864689 126 18195526987471224588 1100329 8 18339071606036761156 12422481 6 17750509585755744590 12788726 201 18194136131364116324 14040222 75 18196933262590280660 15001296 14 18267020750960977891 150020 26 18115042834959986957 15082195 135 18266440054751458775 20764821 26 18336532885059172068 22122407 14 18259985955634527803 3298306 158 18261958427759581621 3388396 114 17764575917235206565 460360 51 18187631535841978308 508180 173 18338813277213575112 508706 21 18041003959675935235 5252454 2 18265351636512518013 5895379 119 17988378043347290770 > 711.04 12.47 5.8 1.88 6.15 2.77 -0.19 2.85 1.03 -0.18 -0.1 -0.12 0.06 0.96 > 1533.635 > 393 > 2 5 10 $$$$