44142100 -OEChem-04192407103D 49 53 0 1 0 0 0 0 0999 V2000 -5.0932 0.7895 2.1098 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 -3.6025 -1.4157 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 3.2855 -1.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 0.5264 -0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9740 -1.3862 0.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 -1.0927 -0.4933 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -0.9470 -0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5144 -1.8719 -1.2172 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6984 -0.5690 -0.8047 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 1.7964 -0.1722 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2615 2.5911 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 2.6273 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9658 3.1245 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -0.5746 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 -1.8517 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 -0.7350 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 -1.5307 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 -2.0238 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -3.4475 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6067 -2.8080 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9697 -2.6476 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2506 -2.1592 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 -0.1150 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2756 1.2146 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9278 1.7190 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 2.0006 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 -2.4090 1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 3.0095 1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 3.2912 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 3.7956 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 1.7022 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9346 2.0066 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 3.4283 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 2.0376 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 3.4106 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4630 4.0812 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7089 2.4117 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 0.0051 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -4.1396 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -3.7452 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -3.6773 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4394 -3.4274 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 1.6328 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6584 -2.1330 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5758 -3.3759 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1912 -2.4630 2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 3.4183 2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 3.9037 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 4.8006 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 23 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 44142100 > 0.8 > 1 211 198 265 168 101 268 278 109 162 173 234 129 275 128 264 91 223 80 257 45 38 197 266 99 163 137 204 237 175 122 35 230 256 18 134 293 236 207 113 279 205 166 68 187 27 243 102 225 158 30 285 259 260 98 245 20 193 239 281 251 276 116 67 208 103 69 220 271 111 155 206 139 146 231 151 246 93 72 84 269 100 176 115 47 160 86 94 242 127 216 180 280 287 33 120 88 105 130 255 249 110 191 147 170 274 53 202 159 292 123 267 114 250 174 258 36 83 232 270 136 167 201 154 182 233 290 32 124 247 261 126 252 92 132 140 82 200 288 144 273 219 108 135 141 215 244 81 29 171 272 157 133 79 217 39 177 66 184 63 185 283 212 227 90 112 89 153 97 165 282 145 253 77 17 55 78 50 121 195 228 213 142 189 73 203 190 104 54 56 214 10 58 150 161 277 22 71 85 96 218 262 106 62 178 131 95 226 25 44 12 34 31 7 61 192 240 196 24 291 8 152 125 224 138 19 4 186 13 222 194 156 52 46 235 263 5 16 41 40 248 286 15 11 28 117 143 188 183 221 229 284 9 57 107 60 294 75 37 14 209 26 70 118 172 87 59 42 148 65 21 241 43 76 49 181 289 169 74 51 48 23 119 295 238 3 149 6 2 210 179 199 164 254 64 > 36 1 -0.18 10 0.28 12 0.28 13 0.28 14 0.08 15 0.09 16 -0.15 17 0.08 18 0.3 19 0.29 2 -0.29 20 -0.15 21 -0.15 22 0.24 23 0.13 24 0.05 25 0.18 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.56 30 -0.15 38 0.15 4 -0.36 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 6 0.51 7 -0.65 8 -0.34 9 -0.34 > 6.4 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 3 6 8 22 cation 3 6 9 23 cation 5 3 10 11 12 13 rings 5 6 8 9 22 23 rings 6 14 15 16 17 20 21 rings 6 2 6 7 18 19 22 rings 6 24 25 26 28 29 30 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02A18E1400000001 > 102.1097 > 58.457 > 10006869 2 18338244868251901099 10871710 139 18342746260381631997 11049842 53 17702679739063147934 11374522 363 18045217141868296660 11513181 2 18202010910329382646 12107183 9 18194957453465086754 12403260 363 18410845551797287782 12422481 6 17689978052190929498 12633257 1 18340206271871758324 12788726 201 18202003278578405831 12978246 48 18267587901149873577 13583140 156 17533217466803608899 13590594 115 18043244644525721560 14394314 77 18341056332611885513 14466204 15 18119237377620822658 14739800 52 18056465369838284328 14790565 3 18271253729558639913 14840074 17 18341349859271655505 14849402 71 18260272954207842352 14950920 106 17895205372069314475 14955137 171 17974583394308406258 15021287 119 18189329087707313786 15351339 4 17545596120522389357 15475509 8 18269005185504316486 17818456 19 18341603828818768794 20764821 26 18272076189271581713 21033648 29 17841690938480754266 21049683 271 18048588516272271351 2132832 1 18265871658067108846 21864079 5 18411146817840457821 23559900 14 17702957915641930598 245318 6 17896047709708585564 24771293 8 18411127040866721594 38570 142 18117304582255215716 392239 28 18189070745677375107 469060 322 18343026567380875123 474 4 17969775461888161422 5081480 168 16768471867645315543 5776283 40 17982770478279260846 5895379 119 18343580716513464770 6287921 2 18339649923298888637 6371009 1 18268412586425818799 6608658 132 18057600078332440287 6700243 42 17271466890670763094 9981440 41 17683236233683753362 > 585.57 11.9 5.77 1.56 5.16 1.59 0.3 3.79 2.7 0.74 -0.64 -0.36 0.22 -5.39 > 1267.071 > 324.3 > 2 5 10 $$$$