24892038 -OEChem-05102405403D 54 57 0 1 0 0 0 0 0999 V2000 5.4243 -1.6974 0.6422 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -2.7364 0.6707 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2050 -1.4545 -2.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2432 -0.0308 0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7495 1.9324 -0.9169 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5948 1.3349 0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2516 -0.8539 -0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -2.0050 0.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -0.3180 0.3325 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -0.2641 0.3765 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -2.1066 0.4074 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5840 -1.3431 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 -2.5640 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8275 -1.5479 -1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2641 0.1511 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 -1.2438 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5791 0.7557 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9382 0.5285 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5681 1.7378 1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1637 1.3842 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2421 2.1151 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9273 1.5105 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6036 -0.0157 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9479 2.0149 -1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0218 2.1924 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -1.5483 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 -0.0073 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8879 2.3715 2.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3042 3.1643 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 -1.4566 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1761 -2.9623 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2773 -2.0140 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 -0.5302 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2778 -3.5457 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 -2.5866 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0834 0.4765 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7470 0.1033 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 -3.0115 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 2.0451 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4433 1.7933 -2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9594 -0.4397 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0006 -0.6578 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8930 2.8398 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0659 1.0713 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0170 1.9098 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0482 3.2186 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6780 0.6229 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7311 0.3891 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7046 3.4503 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9328 2.1892 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2696 1.9681 3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1253 2.8608 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8933 4.1180 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7337 3.3397 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 30 1 0 0 0 0 2 26 1 0 0 0 0 2 30 1 0 0 0 0 3 14 2 0 0 0 0 4 16 2 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 26 2 0 0 0 0 10 30 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 24892038 > 1.2 > 1 114 59 51 75 200 161 179 135 165 23 85 207 228 98 189 162 97 39 233 199 88 220 42 123 177 150 178 216 191 173 171 84 180 140 125 50 118 28 104 89 188 105 215 130 66 139 48 138 142 26 182 197 143 77 73 145 157 213 158 184 103 194 181 60 160 126 128 100 93 226 137 217 63 41 208 152 64 24 193 108 91 186 224 99 229 168 163 203 111 52 109 148 45 121 101 190 44 210 185 31 119 147 96 219 169 225 33 127 18 107 230 144 170 102 196 47 198 117 149 32 11 232 70 79 151 27 53 155 92 192 195 167 71 205 183 57 231 234 164 30 68 35 212 223 136 206 113 202 132 34 227 201 36 69 43 134 146 187 55 175 37 46 174 12 86 61 14 222 76 141 154 62 74 21 112 166 81 87 82 218 20 17 2 159 29 67 115 156 49 133 129 7 211 209 19 90 58 40 8 72 78 124 5 10 116 25 65 94 221 38 6 56 106 54 172 83 4 13 80 214 131 15 153 204 22 110 176 16 95 9 120 122 3 > 33 1 -0.29 10 -0.34 11 0.06 12 0.3 13 0.06 14 0.57 15 0.12 16 0.57 17 -0.15 18 -0.15 19 -0.14 2 -0.08 20 0.56 21 -0.14 22 -0.15 24 0.28 25 0.28 26 0.44 27 0.23 28 0.14 29 0.14 3 -0.57 30 0.43 36 0.15 37 0.15 38 0.37 4 -0.57 40 0.15 5 -0.56 6 -0.56 7 -0.48 8 -0.49 9 -0.34 > 9.8 > 10 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 10 26 30 rings 5 5 6 20 24 25 rings 5 7 11 12 13 14 rings 6 15 17 18 19 21 22 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 017BD28600000001 > 72.6758 > 50.79 > 10533779 47 15502642777952990432 10906281 52 18413108333747884266 10930396 42 15864069871952745293 11181472 205 18272376322387643714 11386260 185 15625933279858794584 11408170 132 17917997140644323042 11578821 258 18191025815208083196 12013929 112 18201169789188787702 125118 31 18259703415879934666 12539765 74 18411142438035009438 12592606 108 10735882773093472804 13383668 90 13758070771925953697 13512321 179 17822300132588380844 13627175 4 11167943558939291524 150020 25 16128653072615632152 15183329 4 17345744189117755171 15276724 80 18263918856570004268 15554971 5 18337379501045448434 1577012 14 18409443700800904922 16728433 281 17488754354442637953 16991971 28 11455892456146379006 16992610 120 13973417799421716459 16994733 274 18334008424232543650 1754908 1 14129059227530536928 1754911 235 18131071554899825828 195137 175 18342739615634656584 2026 5 10880002354462274788 21095123 293 18334858290359244516 21814621 53 15214124285918819906 23559900 14 16056011625077255379 23576562 1 16987700463087329000 24771293 8 18040997371423210230 25025965 108 8214138521956648121 3383291 50 8430315744955612240 3711267 37 18334865987046257460 393628 194 18261674873971220876 4073 2 18260548930851948746 4169191 19 18335135392868687596 4339292 15 12895076194027432882 44802255 64 17632577158873263031 4516262 110 18263353712737769991 4616759 239 14707213176359663405 504579 68 16559032705668182578 54039377 194 9799687104099978721 5718773 13 10231755591629390162 5874358 3 9295285019650004256 5937810 71 18413109480714512088 6201320 82 17914624865405454009 6289498 60 18040990727156775904 6328613 192 18342173358282097899 636775 72 18260827077576689949 6698420 124 17968662622571074682 9953998 17 15068621578814493177 9962374 69 10375867468992297170 9980921 221 16128098832776721283 9980921 7 18186795882152950309 > 581.68 33.95 3.42 1.55 58.96 0.48 -0.35 39.4 -3.2 -0.74 -0.08 -2.39 0.33 -4.13 > 1209.827 > 334.4 > 2 5 10 $$$$