24686186 -OEChem-04262416223D 53 55 0 1 0 0 0 0 0999 V2000 -9.7279 1.6762 -0.9843 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9923 -0.5375 1.2763 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3514 -0.5496 -2.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 0.1394 2.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 -1.9493 1.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 -0.5380 -0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 1.1919 -0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6648 -2.2060 1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8605 -0.2334 -0.1677 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0721 -0.4586 0.4056 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1625 1.3053 -1.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3095 -0.5883 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2180 -0.7282 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9795 -0.0306 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9761 -0.1649 -2.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 0.3305 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 1.7167 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -0.3947 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1137 0.2664 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 2.3779 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 1.6527 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 2.5230 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 0.0235 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 -1.0975 0.0778 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0794 -2.1062 -1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7320 -1.1934 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0112 -0.5113 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2238 -1.0046 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0345 0.6365 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4058 -0.3441 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3219 0.7962 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7831 -0.1588 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4084 -1.6796 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2585 -1.8237 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 -0.4102 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0324 -0.3283 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9405 1.0651 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5582 -0.5620 -3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 0.9288 -2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 -1.4751 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 3.4576 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2169 2.2354 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 2.4977 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5034 2.2136 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 3.5798 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -1.4598 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3601 -1.5899 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -1.6112 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8676 -2.8632 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 -2.6220 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2669 -1.9009 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1357 1.0891 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3569 -0.7208 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 6 24 1 0 0 0 0 6 26 1 0 0 0 0 7 23 2 0 0 0 0 8 26 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 10 46 1 0 0 0 0 11 29 1 0 0 0 0 11 31 2 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 21 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 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 M END > 24686186 > 1 > 1 95 32 71 276 214 247 200 22 269 137 262 273 190 232 163 258 69 176 271 9 254 140 244 139 268 292 170 128 253 289 286 57 44 178 179 157 159 275 173 17 63 122 54 142 2 116 194 287 151 182 171 216 263 108 7 144 47 175 186 28 295 96 256 193 250 165 290 196 270 84 231 181 285 77 37 257 161 234 31 93 156 283 265 183 229 154 120 109 249 150 205 207 236 85 168 51 218 274 118 235 209 74 278 147 204 115 294 219 143 280 67 49 124 242 201 221 212 80 199 38 138 191 65 117 251 73 83 225 184 15 158 41 105 288 213 133 185 132 101 260 167 239 21 79 121 198 152 111 98 261 206 58 226 243 220 282 284 188 97 88 90 82 114 238 210 13 267 136 146 160 66 164 91 64 125 177 189 162 293 255 89 291 202 87 107 123 208 52 110 55 78 195 148 230 248 130 72 246 45 106 252 25 62 42 222 76 245 264 40 166 16 36 20 197 26 169 241 203 240 126 34 227 224 70 4 30 113 141 217 19 86 119 104 61 14 174 3 211 5 134 24 127 94 215 23 277 29 50 43 53 281 39 237 100 172 145 103 60 18 153 35 75 68 46 81 135 27 279 131 99 272 12 228 102 266 129 192 59 149 33 187 259 155 112 233 11 92 56 6 223 48 10 180 8 > 37 1 -0.18 10 -0.55 11 -0.62 12 0.36 13 0.36 14 0.28 15 0.28 16 -0.01 17 -0.14 18 -0.15 19 0.12 2 1.45 20 -0.15 21 -0.15 22 0.14 23 0.57 24 0.34 26 0.63 27 0.09 28 -0.15 29 0.16 3 -0.56 30 -0.15 31 0.49 4 -0.65 40 0.15 41 0.15 42 0.15 46 0.37 5 -0.65 51 0.15 52 0.15 53 0.15 6 -0.43 7 -0.57 8 -0.57 9 -0.85 > 9.2 > 10 1 10 donor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 6 11 27 28 29 30 31 rings 6 16 17 18 19 20 21 rings 6 3 9 12 13 14 15 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0178AE6A00000001 > 75.2796 > 50.768 > 10299344 5 17095521794906802099 10554248 39 17560799978401286933 10666366 153 18201441359011220069 10951579 204 18057057821215991828 11386260 185 18131345349531363513 11408170 132 18260269655014304148 12373685 5 14692564446754954796 13008946 170 16701162240174540872 13533116 47 16200436871157625666 13692114 37 11959731577416075036 13914758 101 15913335671772376019 14040222 383 17676774266540703763 14117953 113 18131350804334196373 14216079 64 17632864096926774966 14251757 52 16225768519027568300 14251764 18 17676485056353687643 14294032 229 18042970865741113565 14849402 71 15430327957553130127 14904525 67 14924208431282157903 14933364 13 18187359939928319633 15142383 8 18409160017551264088 15152005 77 16414089469715575606 15183329 4 18412545401326915665 15461852 350 18410287048316634311 16120349 18 16415476078511048080 18335252 98 8646771114558135153 19315958 150 17131548440526880938 20105231 36 18411426119738615083 21150785 3 16877946044165959508 21521721 280 14634871954811684384 23516275 137 17313955086933360707 23522609 53 17168718435440803301 23524908 199 17632294519933618853 23569917 315 17346604123096244487 249057 3 18201438103267559103 28498 318 17988927764305184893 3004659 81 18411701010835727656 3092352 35 16660363692672657755 335352 9 18334571348684971591 3552219 110 14562529549145293991 3633792 109 17632581522470000387 4073 2 17749669713823198115 4340502 62 7925914764464765560 439807 62 18261110743334575714 504579 68 18408891736751250105 59682541 35 7925908171573824365 59755656 215 18202285779757238950 6081469 158 18130232567197779286 6394761 36 18413388726898309509 9663363 56 18201999920494163882 9831232 110 18131358526749192134 > 593.53 29.75 2.02 1.68 38.01 0.68 0.63 1.15 10.36 -0.07 -0.22 -3.71 -0.37 2.75 > 1235.352 > 338.3 > 2 5 10 $$$$