60575440 -OEChem-04262413093D 62 65 0 1 0 0 0 0 0999 V2000 3.5637 -0.9859 1.3225 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 -1.8162 0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 -0.9942 2.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 1.6460 1.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 0.6302 0.8520 N 0 0 2 0 0 0 0 0 0 0 0 0 -7.4665 -0.7531 -0.0576 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 0.4803 -0.9566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 0.8308 -0.4313 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0743 1.9954 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 3.2770 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 1.6070 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 3.0189 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0188 -1.9340 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0225 0.3865 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4706 -1.5447 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4736 -0.0196 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 1.0436 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0112 -0.7505 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4537 0.4729 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 -1.3144 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9627 0.4741 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 0.4783 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2675 -1.0512 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -1.8377 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 1.0922 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2915 -0.1421 -1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 1.0943 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8972 -0.1399 -1.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -1.3114 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0068 -2.0980 -1.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2738 -1.8347 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 -0.0667 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 2.2111 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0384 1.6952 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 3.8455 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 3.9165 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 1.4605 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 1.4897 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5842 3.7513 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9909 3.1840 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5264 -2.1283 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9387 -2.8320 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9697 1.3224 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5325 0.5304 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1071 -1.8956 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8547 -1.9751 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8630 0.3605 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1090 0.3703 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6084 -0.7838 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6558 -1.6585 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7844 1.4069 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8493 0.5027 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 0.0162 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3936 -0.6426 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 -2.0549 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 1.5736 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8437 -0.6287 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3539 1.5922 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 -0.6240 -2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3907 -1.1061 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9056 -2.5062 -2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1587 -2.0373 -1.7726 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 5 1 0 0 0 0 1 20 1 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 7 53 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 54 1 0 0 0 0 24 30 2 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 60575440 > 1 > 1 24 150 116 183 223 155 143 97 222 67 233 69 153 41 141 242 46 224 17 152 2 121 168 131 124 21 139 204 93 203 98 57 144 126 169 110 178 200 248 63 19 259 28 239 240 80 104 162 25 26 125 206 84 192 74 212 177 227 208 136 230 43 160 130 189 137 100 94 149 83 148 202 243 77 218 8 133 231 142 103 16 82 48 118 22 190 4 209 61 174 145 225 154 167 68 147 164 159 254 20 49 193 172 29 146 117 107 65 132 213 55 216 181 115 161 235 6 114 89 251 214 241 151 51 182 112 31 59 158 56 171 195 180 188 258 23 119 215 220 179 246 194 76 75 211 12 250 221 199 10 66 96 198 102 128 187 210 185 201 60 90 238 244 40 38 44 184 70 92 219 99 14 127 247 234 207 86 196 257 113 245 85 101 73 111 129 120 165 87 27 9 228 237 252 33 232 13 95 64 176 47 138 11 42 253 79 45 170 226 53 249 205 3 140 166 217 50 122 54 81 72 30 105 108 18 32 256 134 163 135 229 78 156 255 39 52 34 7 109 123 37 186 5 88 62 191 71 106 173 58 197 35 15 175 36 91 157 236 > 36 1 1.45 11 0.36 13 0.27 14 0.27 17 0.57 18 0.27 19 0.14 2 -0.65 20 -0.01 21 -0.14 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 4 -0.57 5 -0.85 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 7 -0.55 8 0.42 > 10.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 5 6 13 14 15 16 rings 6 20 23 24 29 30 31 rings 6 21 22 25 26 27 28 rings 6 5 8 9 10 11 12 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 039C4ED000000001 > 65.6132 > 45.69 > 10 15 17845939628353367417 10316853 100 17967249806100938106 10533779 47 17275118197737215199 10666366 153 17894343368460207207 10677351 14 17676485069433658487 11411753 29 18113333111606586565 11456790 92 16343986897155891827 11607047 141 17275392006560844076 11607047 191 8430017722323764622 117089 54 18053666863348302022 12373685 5 11959721638988053629 12522641 24 18412825819378025473 12522641 33 16879088510816913404 12778500 126 16056873633592459818 13150687 139 13190629287629143936 13533116 47 18411416245476594917 13617811 41 15863789499912172446 13668630 136 18335701615645418751 13673619 4 18113335306545416101 13685833 64 18342455916007317926 13782708 43 17676476251586100903 14675020 138 14548741698544039732 15183329 4 11746929881347247055 15352257 5 17967813856304393827 1577012 14 17274537737201679797 1813 80 18340478955978829004 19301679 30 17986960656878873446 20105231 36 18343023263559630814 20554085 129 13254796828426718661 20578428 11 17749679596965179604 20771845 65 18060138709722936184 20812841 46 11383840338223532324 21150785 3 14779269704918199079 21267235 1 18413108338005142188 21781051 124 18338809991237208727 21781055 127 15841008731328558844 21792934 111 17275107194151854017 22899556 105 17907873812698317502 23081809 10 12973872686163106973 23522609 53 16517385261922818117 23569943 247 17834681492020506754 23576562 1 12036031122311393171 3178227 256 18272932704677186894 34797466 226 17386006221134765453 404807 78 17023197040860360962 445580 126 12679461967429847815 504579 68 13695591061693217495 5104073 3 16772939449946012151 54039377 194 18343024367428795126 54076057 127 18339363084103359848 57527295 17 17314507033280996432 5937810 71 11747204755281744159 6058803 2 16555627651259236085 9831232 110 18113896022973522455 9962374 69 18341606057479502055 > 609.26 27.42 2.66 1.68 57.05 1.28 -0.02 -17.55 -5.91 -4.74 -0.06 -1.26 -0.33 1.53 > 1278.263 > 342.4 > 2 5 10 $$$$