3822 -OEChem-04232407353D 51 54 0 0 0 0 0 0 0999 V2000 -8.2678 -2.3580 0.7787 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5326 0.7806 -1.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 0.9137 1.9558 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6852 0.1565 -2.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4291 1.0271 0.6053 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1608 0.5849 -0.2754 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -0.5883 -1.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 1.6854 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7541 0.8643 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 2.5014 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4547 0.1170 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8872 1.6763 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 0.3055 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 0.8080 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 1.2704 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0901 -0.0369 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 0.4697 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 0.0592 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9059 0.4069 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3014 -1.2309 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -0.2338 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 -0.7421 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9889 -0.3841 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3844 -2.0220 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2314 -0.3919 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7919 -1.4113 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2283 -1.5985 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4335 -1.0601 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7135 -1.5689 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0170 2.4101 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 0.1452 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5576 1.5539 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 3.3322 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 2.9638 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0985 -0.3465 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -0.6958 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 0.9400 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 2.4027 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 -0.4850 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 -0.1914 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 2.0559 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 1.7702 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7642 1.3520 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6492 -1.5746 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 -0.9751 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6486 -0.0534 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5702 -2.9682 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0348 -0.0040 2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0218 -1.8126 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1526 -1.1841 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6499 -2.0885 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 3822 > 0.8 > 1 121 232 83 241 266 123 132 150 279 114 44 165 173 103 238 221 82 274 237 9 46 267 196 254 294 125 216 97 162 183 217 142 20 239 288 61 181 155 128 280 175 293 289 29 4 43 151 105 193 8 240 145 27 5 242 99 96 187 185 51 203 270 167 256 226 176 261 262 102 186 104 159 129 101 260 28 26 210 282 250 33 15 276 36 154 117 54 134 164 269 253 268 191 137 23 147 119 214 110 213 21 230 53 206 258 108 130 182 224 88 192 139 49 225 287 169 67 156 13 275 220 229 292 70 86 201 197 222 127 6 209 35 153 116 93 291 235 199 223 277 90 144 215 71 25 135 189 219 40 271 245 87 30 248 272 75 120 100 16 273 278 208 259 281 263 195 34 12 283 74 244 80 290 252 94 178 190 7 55 47 171 204 200 194 212 84 234 11 231 218 98 112 141 106 78 92 58 126 168 170 233 69 14 255 143 136 264 236 89 64 72 41 85 202 38 39 91 95 228 243 118 124 157 37 60 286 122 18 246 113 285 177 265 111 160 77 198 227 257 284 184 249 131 174 158 133 50 31 251 148 48 79 172 62 188 22 166 180 42 107 45 32 205 247 24 3 56 161 146 149 63 179 211 138 19 76 68 10 17 57 65 59 73 152 2 115 81 66 163 207 109 140 52 > 36 1 -0.19 11 0.27 12 0.27 13 0.27 14 0.42 15 0.3 16 0.09 17 0.54 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.57 4 -0.57 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 6 -0.42 7 -0.55 8 0.06 > 6.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 6 16 19 20 23 24 27 rings 6 21 22 25 26 28 29 rings 6 5 8 9 10 11 12 rings 6 6 7 17 18 21 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00000EEE00000001 > 66.8189 > 45.698 > 10 15 14979959176863131633 10029044 110 10663283090181190035 10066227 112 11602543113176767230 10670039 82 15285351795647831837 11135926 11 18336542730089695311 11297750 10 13180815054850391768 11386260 185 15213024890033823470 11991303 11 15936979647125860235 12166972 35 17749109997743208740 12616971 3 15338826582488786408 13668630 136 18261109664516880762 13685833 64 18273213084653033968 13782708 43 18342172250417905824 14068700 675 18113902654165969293 14251764 18 13183016324684186061 14294032 229 17606676925494215861 14556957 393 16298677083446712437 14849402 71 15984241046665573816 14931854 50 14056716837867713188 15064986 266 14634864220793934885 15183329 4 15285355102661976588 15352257 5 18343302561024578739 15419008 91 18270097063936451720 15461852 350 18260831475875746020 15510800 12 18339936973032853707 1577012 14 15936402304325390469 16110190 28 15769771377455228045 16992779 147 16270217479551409776 16994733 274 10519402136182341598 190975 80 17060330859691093543 19377110 9 14692573208657017362 20105231 36 15841559566007628476 2026 5 17970063349700153218 21150785 3 15357699681987624992 21424621 283 9511467727570475861 21623969 137 16702304546396841932 21781051 124 17968106364545913499 221357 26 14779265302729520078 23522609 53 18045816487611960661 23559900 14 16371299920824574372 23576562 1 13696169434410644394 3004659 81 16732700558284774352 3178227 256 16702296859228353626 3383291 50 18341895220944258787 397830 11 17917985105123119489 4340502 62 16272206380242926236 474113 269 12540959770247665056 504579 68 15502376729169172499 5104073 3 14620212204816941602 5718773 13 18335420166385660210 58083652 198 16701725117113361937 59682541 52 14345785046322502488 6009941 240 17845939524931651313 6328613 192 9799400148629200386 999808 66 18201718462017113463 > 556.98 24.85 1.92 1.71 0.72 0.14 0.35 18.06 -5.27 -2.67 0.09 1.46 -0.01 0.64 > 1212.597 > 301.5 > 2 5 10 $$$$