60157084 -OEChem-04182420483D 81 85 0 1 0 0 0 0 0999 V2000 -4.0870 -0.7591 2.6352 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2322 -0.8648 2.9736 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0791 0.7927 3.7802 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 -1.4060 -1.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 1.6260 -2.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 -0.5073 -0.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 1.1065 -0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 -0.9099 1.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 -4.2629 1.4415 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 2.2530 -3.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 -1.2365 -0.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 2.8062 -0.9375 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 -0.4921 -2.0254 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6274 -0.2775 -3.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 -1.1869 -2.6899 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2499 -1.3257 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 0.2128 -2.4301 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0857 -0.5511 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 -2.3490 -0.6961 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1245 -2.1677 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 0.8269 -1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 1.7108 -2.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 -0.3959 -3.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 -1.9458 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5104 -2.2077 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1137 2.2735 -2.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -3.3569 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 2.9121 -2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 -3.9605 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 -0.7066 2.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7610 3.4134 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -5.3250 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 -5.4580 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3982 0.7672 2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 2.4125 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5347 1.6972 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4307 1.4553 1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 1.4490 3.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9424 2.1977 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4719 0.7672 1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8797 1.2678 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5892 2.8253 1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6825 2.8188 3.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6443 0.5524 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 3.5070 2.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2206 0.0016 2.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 -1.2390 -3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 0.4113 -3.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 -2.1599 -3.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4562 -0.0051 -3.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 -3.3536 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 -2.8291 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 1.9276 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 2.2683 -2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 -1.0820 -4.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 0.0200 -4.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 0.3736 -3.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -1.4292 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 -1.8931 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5427 -2.3333 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 -2.9622 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 2.7613 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 3.4438 -2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 2.8020 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 3.4865 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 -3.4854 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2103 -1.1637 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 -1.1892 3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1017 3.9072 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6212 4.1908 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0822 -6.1130 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1194 -6.2909 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 1.8636 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1163 0.9356 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 0.9241 3.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1389 2.7467 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7924 1.1003 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3925 3.3613 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 3.3500 4.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3869 -0.1675 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8381 4.5738 2.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 2 46 1 0 0 0 0 3 46 1 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 5 21 1 0 0 0 0 5 28 1 0 0 0 0 6 18 2 0 0 0 0 7 21 2 0 0 0 0 8 25 1 0 0 0 0 8 30 1 0 0 0 0 9 27 1 0 0 0 0 9 33 1 0 0 0 0 10 26 2 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 24 1 0 0 0 0 12 26 1 0 0 0 0 12 31 1 0 0 0 0 12 62 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 23 1 0 0 0 0 15 49 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 50 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 22 26 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 27 29 2 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 32 1 0 0 0 0 29 66 1 0 0 0 0 30 34 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 35 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 33 2 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 36 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 73 1 0 0 0 0 37 42 1 0 0 0 0 37 74 1 0 0 0 0 38 43 2 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 44 2 0 0 0 0 40 46 1 0 0 0 0 41 44 1 0 0 0 0 41 77 1 0 0 0 0 42 45 2 0 0 0 0 42 78 1 0 0 0 0 43 45 1 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 45 81 1 0 0 0 0 M END > 60157084 > 1.4 > 47 6 14 225 130 203 187 136 170 61 122 17 236 181 233 57 55 139 81 232 37 224 8 219 66 33 76 137 202 113 212 34 165 189 72 211 65 100 143 145 70 1 237 200 93 132 182 217 79 197 50 64 18 118 120 152 80 82 52 71 177 173 78 239 13 94 103 89 163 226 142 88 2 53 144 3 117 156 105 58 68 150 114 215 67 110 169 39 29 129 38 127 102 218 104 238 4 179 229 164 116 101 146 83 207 111 48 98 193 210 16 115 141 84 56 134 51 85 205 107 109 106 235 73 42 199 112 69 234 220 91 97 63 123 196 99 178 9 151 222 138 195 35 121 125 149 161 31 183 62 131 133 45 86 186 95 153 90 160 126 214 155 119 184 221 59 190 185 23 46 192 176 147 11 28 158 124 166 154 159 74 21 223 206 5 168 77 194 87 44 167 60 175 43 188 191 49 30 174 209 201 180 7 135 25 140 171 41 228 10 32 148 230 75 92 213 24 54 96 26 227 19 216 27 208 198 108 157 231 40 172 12 128 204 162 20 15 36 22 > 58 1 -0.34 10 -0.57 11 -0.47 12 -0.73 13 0.2 15 0.28 16 -0.03 17 0.06 18 0.57 19 0.42 2 -0.34 20 -0.29 21 0.66 22 0.06 24 0.48 25 0.28 26 0.57 27 -0.04 28 0.28 29 -0.15 3 -0.34 30 0.42 31 0.44 32 -0.15 33 -0.01 34 -0.14 35 -0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.14 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 1.16 5 -0.43 52 0.15 6 -0.57 62 0.37 66 0.15 7 -0.57 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.56 80 0.15 81 0.15 9 -0.28 > 15.2 > 12 1 10 acceptor 1 12 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 9 27 29 32 33 rings 6 11 13 14 16 17 18 rings 6 34 37 38 42 43 45 rings 6 35 36 39 40 41 44 rings 6 4 13 15 16 19 20 rings > 46 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395EC9C0000002F > 107.0868 > 60.927 > 10074138 170 18264198291611354843 11479125 193 17845066576443478448 11578080 2 18131353059471964958 12422481 6 17967819301721817627 131258 38 15647059244318906818 13751561 76 18272937111450743552 14068700 675 15140951842482342125 15324884 4 17172900875174254326 20028762 73 18263371291796514935 21033648 29 18411990143945089345 21458453 9 18334292046018162512 27425 322 18057583413537662758 513202 73 11386358228156458355 > 873.79 15.95 5.7 4.27 5.03 6.31 -0.06 -15.82 13.83 -0.05 2.29 -1.73 -2 5.08 > 1887.483 > 480.3 > 2 5 10 $$$$