8636034 -OEChem-04232407343D 46 48 0 1 0 0 0 0 0999 V2000 -6.2265 -3.2427 -0.6714 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 1.8219 -0.7582 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 -2.2817 0.6212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 1.9222 0.5389 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -0.6264 0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 0.1742 -0.2243 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 2.0276 0.4905 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2530 0.7180 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 1.4368 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 2.6596 1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 1.3532 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4354 0.6760 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 -0.4646 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 0.3058 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 2.3623 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0458 -0.5487 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2916 -1.6893 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 -0.2951 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4740 -1.7314 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -1.9483 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7370 -0.5565 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 0.2523 1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0936 -0.2411 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 0.5678 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 -2.9730 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7414 0.3211 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8514 2.7344 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7378 2.8422 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 2.1198 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 0.4446 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8565 2.0273 2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6373 3.6423 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 2.7967 1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8924 1.5901 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 -0.4675 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5162 3.3581 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9670 -0.5663 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 -2.6026 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 -0.9956 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 0.4416 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 -0.4337 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 1.0049 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9698 -2.6330 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 -3.1578 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 -3.9169 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7978 0.5665 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 28 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 8636034 > 0.8 > 1 114 268 75 57 178 276 22 51 12 107 111 64 143 113 272 48 274 221 119 181 142 200 286 252 205 144 6 67 131 232 88 212 125 136 163 95 68 151 28 116 282 46 257 38 239 233 102 63 224 283 150 275 34 153 285 219 251 80 214 271 112 26 32 83 244 196 92 154 209 110 105 121 140 198 228 170 56 171 169 281 108 52 248 37 249 223 216 261 269 246 124 101 90 109 267 58 23 9 156 134 217 250 133 62 115 29 278 229 195 173 93 182 207 210 132 70 19 264 186 241 222 240 137 44 71 187 128 260 24 253 89 135 231 199 266 11 31 91 225 2 175 211 167 197 243 18 160 77 21 146 72 141 96 10 168 262 220 41 4 40 126 53 30 104 235 245 50 17 265 284 138 204 98 43 208 79 192 206 194 69 122 42 7 164 259 54 215 55 148 203 76 180 123 45 226 147 201 139 155 166 5 256 87 152 159 14 100 273 172 162 59 185 184 81 183 237 60 15 202 36 73 242 258 238 149 94 157 106 236 255 263 177 254 227 190 25 103 20 127 35 39 230 13 27 61 176 99 213 191 117 49 86 65 118 193 66 129 130 188 158 270 277 8 97 16 78 84 189 47 279 3 165 145 179 280 85 247 161 74 33 174 218 120 82 234 > 36 1 -0.18 11 0.05 12 -0.15 13 -0.15 14 0.44 15 -0.11 16 -0.15 17 -0.15 18 0.12 19 0.18 2 -0.08 20 0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.06 26 -0.15 28 0.36 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 46 0.15 5 -0.24 6 -0.57 7 0.41 8 -0.14 9 0.45 > 7 > 6 1 3 acceptor 1 4 cation 1 4 donor 5 2 6 11 14 15 rings 6 18 21 22 23 24 26 rings 6 8 12 13 16 17 19 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0083C68200000001 > 92.9981 > 30.447 > 10906281 52 17822875112169612832 11315181 36 18411703197053592097 11315621 136 18115871974317589119 11488393 25 17700994145226178326 11513181 2 18272374114237410327 11963148 33 18187917383507821282 12107183 9 17763184631489190953 12516196 113 18411980264908424069 12596602 18 17918276428770959272 12730499 353 17632577146314985838 13631057 29 18413106186759283315 13782708 43 17703517584561935278 14068700 675 18337951298562602789 14394314 77 18340492167235467393 1454969 45 18187648037760581004 14790565 3 18261404385832492324 14931854 50 18186793700062306135 14955137 171 17989210335042563628 15183329 4 16226037912424753317 15250474 111 18409172116943648093 15537594 2 18262249824031605355 15728490 51 18271521022067445006 15927050 60 17689721179039850804 17844677 252 17275107210799135848 17857418 61 18259703393466530165 18222031 100 18259704493321231348 18681886 176 18338512048949131464 20028762 73 18412263969326751974 20511986 3 18263068951720310897 208703 8 17843107367704747327 21033648 29 15697425616844554201 21054139 6 18334295383413167574 21315759 148 17704080568494935588 21673915 165 18409165480802509299 22224240 67 18408598176659565848 2303208 19 17274834527773207836 23522609 53 18045250222249586228 23559900 14 18410846694817965761 23622692 118 18411983606989066453 24771293 8 18335989735865685372 3004659 81 18187358879076568181 32027 91 17761486998205145686 3383291 50 18336829814056863875 339767 52 18261385655194887811 3633792 109 18335129870538212637 4325135 7 17749108868435152900 437795 51 17703220849825151088 439807 62 18189053274151788871 4461854 278 17987247796865837463 463206 1 18123751126588644807 5104073 3 18270116795131247434 5718773 13 18127688452010499063 59755656 215 18408039615572065438 6431902 208 18335422404712916307 6442390 28 18412543198436343650 67856867 119 18337391646954563493 6913067 236 17603581915987739660 > 519.97 17.91 3.14 1.2 0.04 1.16 -0.15 6.35 0.94 -3.73 -0.43 0.27 -0.35 -1.78 > 1093.96 > 295.1 > 2 5 10 $$$$