8636033 -OEChem-05112400403D 47 49 0 1 0 0 0 0 0999 V2000 6.4267 3.2043 -0.6266 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 -1.8292 -0.7201 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 2.3079 0.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 -1.8917 0.5367 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4967 -0.1648 -0.2365 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7426 0.6376 0.1048 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 -2.0129 0.4625 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5468 -1.4332 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3527 -0.7165 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1335 -2.6913 1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 -1.3522 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.6940 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8135 0.4732 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 -2.3706 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 -0.3001 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1751 0.5184 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 1.6856 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6359 1.7082 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1621 0.3008 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 1.9685 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7378 -0.2229 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8162 0.5339 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4145 2.9970 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0941 -0.5436 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1724 0.2133 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8113 -0.3255 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8515 -2.7061 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 -1.2868 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 -2.8180 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 -2.1382 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 -0.4480 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -2.8681 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 -3.6591 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 -2.0701 2.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9646 -1.6142 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9106 0.4978 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 -3.3739 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0946 0.5208 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 2.6046 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1811 -0.3900 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3208 0.9547 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0363 2.6742 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9449 3.9485 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0296 3.1601 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5915 -0.9624 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7310 0.3836 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8674 -0.5748 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 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 8 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 11 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 17 2 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M CHG 1 4 1 M END > 8636033 > 0.8 > 1 56 140 238 193 281 229 29 205 40 296 298 277 27 81 20 272 293 260 231 133 19 118 55 70 22 175 88 270 279 192 174 145 185 283 119 223 194 197 226 103 130 214 44 284 37 256 257 271 124 12 278 227 42 252 262 297 149 225 153 72 108 203 150 71 59 2 310 166 62 259 315 258 255 228 196 301 211 178 74 99 177 267 141 201 94 266 125 50 8 147 160 134 80 265 172 190 247 216 246 78 303 180 179 287 308 235 86 129 254 126 111 286 239 34 102 215 198 276 17 110 210 3 224 202 251 66 87 311 173 249 241 60 16 237 96 69 222 57 156 275 273 25 208 188 49 93 114 76 176 307 107 9 309 243 195 10 54 182 164 219 162 230 138 282 158 209 261 122 292 245 5 79 274 152 73 24 35 289 31 285 268 217 85 135 269 171 83 142 41 144 151 90 305 302 132 33 288 113 36 280 299 28 290 146 184 67 115 123 143 207 163 43 236 97 91 89 45 234 109 4 213 104 181 244 204 120 26 21 154 51 253 291 250 165 313 294 169 127 306 6 220 157 264 148 170 11 137 95 98 263 312 300 92 68 63 18 128 218 199 48 84 15 32 240 30 167 64 39 159 187 168 14 183 117 232 242 23 314 212 101 161 155 206 13 131 295 139 7 58 189 116 304 105 38 61 221 136 233 82 52 65 112 75 200 77 191 121 47 248 100 46 186 106 53 > 37 1 -0.18 11 0.05 12 -0.15 13 -0.15 14 -0.11 15 0.44 16 -0.15 17 -0.15 18 0.18 19 0.12 2 -0.08 20 0.57 21 -0.15 22 -0.15 23 0.06 24 -0.15 25 -0.15 26 -0.15 28 0.45 29 0.45 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.91 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.24 7 0.65 8 0.68 9 -0.14 > 7 > 6 1 3 acceptor 1 4 cation 1 4 donor 5 2 5 11 14 15 rings 6 19 21 22 24 25 26 rings 6 9 12 13 16 17 18 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0083C68100000001 > 94.0594 > 30.447 > 10 15 17894910775993776988 10670039 82 18270968938629579076 10835480 77 18041552556133756629 10906281 52 18130234774726462191 11101153 10 18411984646060175357 12107183 9 17761207713924902738 12390115 104 17631463263209809305 12403259 118 18196361520690630410 12596602 18 17894911806680719291 13533116 47 18041275461575671786 13617811 41 18339068393349366425 13782708 43 12535331438126619069 13911987 19 18341880880427259495 14257110 125 18410295835260363908 14341114 176 18334581234961513810 1454969 45 18201717362911693703 14617045 38 18341615957743271872 14787075 74 18131066018148800691 14840074 17 18201999949841809501 14856354 85 15338837591022202973 14931854 50 18273502282277010956 15183329 4 17275111647605262692 15575132 122 18342737386720995605 15685185 35 17900548079874691860 17844677 252 18270124482948958102 17980427 23 18262811653378741229 18608769 82 18339644571938391042 19319366 153 18335977632309923266 20511986 3 16805311185687358307 221357 26 18060421309585211760 23198884 109 15698002942143276447 23522609 53 17845674589351725913 23845131 108 17967813894785448834 3472631 163 18342178916613312038 34797466 226 18202008715616853126 4325135 7 17703790297662572999 5104073 3 18262801739945037897 54446538 1 18411981330608497872 550186 72 18411983533859337689 5776283 40 18125165090026241000 5912855 24 18337664329838365706 6697151 62 17174859104940477322 8988823 20 13406799947602244054 > 519.97 18.61 3.13 1.18 1.54 1.14 0.14 6.75 -0.85 3.69 0.43 -0.3 -0.35 -1.71 > 1090.751 > 296 > 2 5 10 $$$$