122402643 -OEChem-12282204283D 40 41 0 1 0 0 0 0 0999 V2000 2.4131 0.9964 -0.7606 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 -2.8578 -0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 -0.9602 2.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 -0.2267 -0.9075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 -2.3296 -2.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 1.7355 2.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 2.7751 0.3991 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 1.6517 -1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4919 -0.5583 1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2646 1.6739 -0.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 -1.7658 -0.0069 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4279 -0.6199 0.7780 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4863 -1.3259 -1.4395 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6436 0.6781 0.6100 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6909 -0.0205 -1.4569 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4401 1.8457 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 0.6875 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 0.3622 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 1.1766 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9695 -0.7577 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1883 0.8711 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 -1.0631 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3025 -0.2487 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5231 -1.7198 1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8807 -2.1351 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4701 -0.4880 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 -1.1920 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 0.6743 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5918 0.2959 -2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5109 -2.5688 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -1.0837 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 -2.0127 -3.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2142 2.4927 2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8823 2.0511 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 -1.4182 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -1.9477 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9997 2.3983 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8652 -1.6140 2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 -2.6294 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5442 -1.8143 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 30 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 16 1 0 0 0 0 6 33 1 0 0 0 0 7 16 2 0 0 0 0 8 17 2 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 21 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 122402643 > 0.8 > 1 164 73 50 241 92 23 53 103 185 45 239 9 98 186 55 4 237 243 198 40 204 60 123 56 194 110 20 72 202 70 217 125 193 165 80 71 107 201 231 6 24 172 83 79 216 244 109 39 15 131 113 173 168 42 16 213 215 139 242 143 17 112 174 104 203 5 229 91 170 176 61 102 89 167 21 68 207 150 38 171 3 94 183 108 29 175 197 66 136 135 141 59 233 44 47 12 208 169 120 214 212 190 54 130 184 36 138 33 132 11 155 159 10 77 119 69 189 206 18 144 148 84 46 2 195 137 147 140 196 28 13 188 128 30 180 191 111 230 142 75 205 163 161 146 34 134 224 177 101 232 32 235 65 117 63 149 74 209 41 182 58 236 238 223 14 162 192 99 118 218 8 64 127 179 67 181 133 121 57 106 166 228 187 222 85 51 152 48 210 234 129 126 116 93 156 100 7 97 240 151 160 26 88 19 27 52 115 90 122 220 49 219 211 95 200 62 86 22 25 35 226 87 96 124 114 37 81 153 158 145 76 225 105 178 199 221 43 227 31 82 157 78 154 > 32 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.34 15 0.56 16 0.66 17 0.63 18 0.09 19 -0.15 2 -0.68 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 3 -0.68 30 0.4 31 0.4 32 0.4 33 0.5 34 0.15 35 0.15 36 0.15 37 0.45 4 -0.43 5 -0.68 6 -0.65 7 -0.57 8 -0.57 9 -0.36 > 6.2 > 15 1 1 acceptor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 7 16 anion 6 1 11 12 13 14 15 rings 6 18 19 20 21 22 23 rings > 24 > 4 > 1 > 0 > 0 > 0 > 1 > 3 > 074BB75300000001 > 71.1056 > 76.213 > 10042902 136 15793116105541530490 10498660 4 12031788046240401691 11405975 8 18338804403631981585 11640471 11 16128074729109109796 12633257 1 18341032074135041730 12892183 10 18410576201819195813 13533116 47 18340486669238730927 13583140 156 18343860013830733301 13675066 3 18408326575469556381 14178342 30 18119248612685816350 14251740 57 18187374245953238475 14251764 38 17559959805800287737 14289901 80 17846214441097161557 15183329 4 16225759728084406463 15342816 4 16370730361058227263 16752209 62 16661201417538132413 1813 80 15864069879804078381 19377110 9 17131827712185472807 20626108 58 16298385781653353887 20775530 9 14637086255434935200 21065199 12 18335420171034165801 21065201 7 17822295639445257893 21756936 100 17343770771835898576 21864079 5 13901907825728406763 23559900 14 18188218602047251855 2838139 119 12533900995137639242 3004659 81 15791452642990566883 31174 14 18340764858517948726 38570 142 16916232224978820384 474 4 17203316832314042134 49207404 50 18412823598826860813 495365 180 18130498661041793829 5104073 3 18334583421548228513 633830 44 16128390263429588069 6823239 73 18187377514480846678 960060 61 13262399977197888971 9841814 1 16732706068617143156 > 435.22 11.3 2.45 1.98 12.01 0.23 0.31 0.96 6 -1.93 0.08 -1.39 0.14 2.82 > 924.956 > 239.3 > 2 5 10 $$$$