44601713 -OEChem-04262415593D 52 55 0 0 0 0 0 0 0999 V2000 5.7756 1.3258 -0.0711 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3320 -1.2428 0.1593 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0056 -0.4955 1.3291 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8867 2.0254 -0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 1.3888 2.7984 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 -2.1781 0.6139 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9991 -0.1329 1.0335 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 -2.9392 1.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 2.2357 2.3156 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 -1.0807 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 -2.5506 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 -1.1274 2.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 -2.2922 2.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 1.9106 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 1.7699 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 -2.8072 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 -2.6659 -1.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 2.1455 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -2.8242 3.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 1.9559 -2.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 1.0084 1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 2.1088 -2.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3212 1.6435 -2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 1.7609 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 2.2853 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 1.8016 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3050 -3.1793 -1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 -3.0378 -2.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 1.5079 -1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 1.6254 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0546 1.4989 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -3.2947 -2.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7081 2.0426 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7481 -0.1926 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 -0.4272 3.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5028 -0.3286 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 -2.7330 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 -2.4638 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 -3.8538 3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 -2.8162 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 -2.2264 4.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 1.8880 -3.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 2.1809 -3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 1.6466 -3.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.8588 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1212 2.8095 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3719 -3.3812 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5873 -3.1259 -3.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 1.4101 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3728 1.6288 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 -3.5843 -3.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1065 -0.1075 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 21 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 36 1 0 0 0 0 8 13 2 0 0 0 0 9 33 3 0 0 0 0 10 12 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 27 1 0 0 0 0 16 37 1 0 0 0 0 17 28 2 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 26 1 0 0 0 0 22 43 1 0 0 0 0 23 29 1 0 0 0 0 23 44 1 0 0 0 0 24 30 2 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 33 1 0 0 0 0 27 32 2 0 0 0 0 27 47 1 0 0 0 0 28 32 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 34 52 1 0 0 0 0 M END > 44601713 > 1 > 1 26 3 108 57 25 123 65 97 102 88 59 47 112 60 69 78 51 7 113 96 127 83 86 35 13 46 49 75 91 54 133 18 106 71 63 130 85 45 104 58 90 68 48 66 109 56 95 107 19 89 77 24 36 67 124 132 53 110 87 2 15 76 64 27 43 9 99 42 79 16 33 115 93 22 120 21 82 84 34 105 114 62 103 111 119 20 101 125 128 121 39 80 40 73 118 8 32 100 70 92 122 14 117 94 72 129 31 37 61 29 12 52 11 116 50 38 126 23 55 131 17 6 10 44 81 74 5 41 30 98 4 28 > 48 1 -0.33 10 -0.09 11 -0.02 12 -0.15 13 0.11 14 0.09 15 0.05 16 -0.15 17 -0.15 18 0.09 19 0.18 2 -0.34 20 -0.15 21 0.62 22 -0.15 23 -0.15 24 -0.15 25 -0.11 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.1 32 -0.15 33 0.49 34 0.91 35 0.15 36 0.37 37 0.15 38 0.15 4 -0.28 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 0.59 7 -0.49 8 -0.71 9 -0.56 > 8 > 9 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 5 4 14 18 20 22 rings 5 6 8 10 12 13 rings 6 11 16 17 27 28 32 rings 6 15 23 24 29 30 31 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 7 > 02A8917100000001 > 92.0845 > 45.674 > 10032420 55 17197698513134219472 11607047 141 16907542506108095345 12156800 1 17631429281449701207 12422481 6 18265073399835270403 12788726 201 17838635696525968837 13004483 165 17627795545585021509 13642711 20 14641852548152045421 15324884 4 17184442349519015675 15361156 5 18336278907602326628 15420108 30 18340209562344312073 20764821 26 17894905227244209894 3027735 51 18116129225383442222 3298306 158 17678169387634127500 35225 105 17625863626504252765 5080951 261 18269820051736080132 5265222 85 17822307764644772172 563151 248 18411985745207176140 6438718 38 18122367888481791845 > 657.34 9.88 4.81 3.55 15.87 2.94 0.06 -3.53 -3.35 -4.54 1.32 -2.45 1.47 -4.76 > 1422.054 > 363.4 > 2 5 10 $$$$