4134875 -OEChem-05191319183D 61 64 0 1 0 0 0 0 0999 V2000 5.6189 2.3113 -0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 0.6231 0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 2.0929 -0.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 0.4726 -1.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0578 -1.5935 -0.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7597 -0.2988 -0.2489 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1596 -1.5514 -0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2473 -0.3024 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6757 -1.6828 -0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7639 -0.4289 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2779 -0.0554 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2360 -1.6623 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 1.3142 0.2357 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4238 1.6249 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 0.3487 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6721 1.3515 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -0.9315 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 1.0679 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 -0.2148 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 -1.2188 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 -0.4912 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 0.6478 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6518 1.8214 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4889 0.0873 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3259 -1.3189 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4274 0.3190 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4993 0.7119 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3979 -0.9262 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3407 -0.6963 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3025 -2.4047 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4430 0.9835 2.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2188 0.4860 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -2.4006 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7888 -1.4603 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9873 0.6423 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7591 -1.1334 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1191 -0.8625 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9663 -2.6152 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2131 0.4679 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1171 -0.4806 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 -0.8713 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0146 -0.1030 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3310 -1.6819 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9150 -2.5660 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 1.4012 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2388 2.6110 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 1.6567 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 2.3399 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 2.3657 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 -1.7111 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 -2.2221 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1110 2.7060 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 1.5157 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3808 -1.4057 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0643 -1.0033 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5385 -2.9840 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8986 -3.1076 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2288 -1.9771 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7405 0.4853 3.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1634 2.0394 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4418 0.9516 3.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 48 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 22 1 0 0 0 0 4 24 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 17 20 2 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 52 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 26 31 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M CHG 1 6 1 M END > 4134875 > 1 > 5 32 238 137 97 43 174 30 150 164 197 227 103 171 130 179 156 44 47 260 247 140 282 301 275 268 203 284 173 163 261 186 299 142 213 21 298 48 276 207 176 274 219 210 167 244 85 101 234 149 114 70 211 300 184 161 40 52 119 246 62 201 42 45 277 230 188 187 172 12 251 125 185 253 57 196 240 271 91 286 135 2 190 221 79 272 8 146 152 256 132 102 229 100 170 120 296 118 225 177 216 222 228 160 263 67 56 293 109 212 269 75 215 92 180 151 224 14 59 231 31 302 144 294 280 50 73 116 78 209 3 242 288 273 155 89 49 303 22 64 199 169 182 205 98 202 189 69 250 80 206 143 19 264 82 127 235 27 214 76 259 68 166 262 110 107 54 111 162 193 175 232 255 60 53 241 226 35 158 249 165 10 168 200 257 292 71 66 25 139 270 108 198 183 1 136 20 121 124 145 223 218 123 63 266 86 55 279 157 93 281 133 239 112 141 128 33 4 245 181 23 24 291 58 265 220 87 36 16 195 285 192 81 11 38 94 217 258 113 29 51 191 17 83 297 61 138 6 13 194 283 204 122 74 39 84 159 7 147 153 88 236 18 65 295 289 28 208 95 117 99 252 154 41 34 267 72 126 237 178 96 254 90 106 287 243 37 290 104 233 9 115 77 26 105 134 129 131 278 46 15 248 148 > 37 1 -0.68 11 0.5 13 0.28 14 0.28 15 0.08 16 -0.15 17 -0.15 18 0.08 19 0.09 2 -0.36 20 -0.15 21 0.47 22 0.09 23 -0.07 24 0.08 25 -0.14 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.16 30 0.14 31 0.14 32 0.45 4 -0.16 48 0.4 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.96 7 0.5 8 0.5 > 8.2 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 6 15 16 17 18 19 20 rings 6 24 25 26 27 28 29 rings 6 3 18 19 21 22 23 rings 6 6 7 8 9 10 12 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 003F17DB00000005 > 92.3739 > 60.933 > 10076449 9 18333734611023820752 10299344 5 18272936037312799740 10670039 82 17604141524609904212 11135926 11 17846208934548623438 11456790 92 17275101726547522266 11578821 258 12031496718693760746 12104220 1 18273216387762570169 12838862 33 11600003215520128212 13673619 4 18333728018465871052 13914758 101 16559033779214717506 14040222 275 18336001821602579884 14394314 77 12967126116520436990 14444916 359 18408609145141610530 1454969 45 11963388548757023424 14849402 71 18057326304528562177 14856354 85 16732988652296698675 150020 25 15140683608857266717 15183329 4 18186798046805741876 15461852 350 12757155679377631259 16991971 28 16660366995380974556 1754911 235 12179843896975329114 1818759 1 18131073710931061390 19611394 137 17023197062440503689 20105231 36 17749113296351613875 2026 5 18341046308168883446 21095086 128 18410009961904930079 21150785 3 14851607665947144480 21267235 1 18260827107118948708 21756936 100 16917350330052250741 21781051 124 17603311462108081490 21792961 116 17603867772031422458 21792965 169 18334867121360521412 21859007 373 14117520887477173819 23522609 53 18057626419272966369 23559900 14 18338506548046058656 23569917 315 18336833117002979323 23569943 247 18267303136249748570 23576562 1 12974187218733149566 2851757 41 17986396591374569086 3004659 81 18260543417147057388 3009799 131 11312060945869551769 328311 84 18187364329157977656 3383291 50 18408601461835086090 4093350 32 15841276961148563774 4169191 19 10087640416048091503 444769 64 18412262835360089143 4625314 4 18187362181943342309 49967989 163 12902130707111825673 504579 68 13695872532280099864 5047190 19 14490767809882822041 6009941 240 13254790265627136268 6126387 218 16558748993156143498 6201320 215 16199878250146072545 636775 72 10159708997356810671 636775 8 17095531699006454371 > 603.64 30.62 2.02 1.53 35.15 0.03 -0.6 16.24 -6.03 0.2 0.4 -2.14 -0.38 -0.38 > 1292.032 > 333.8 > 2 5 10 $$$$