49792428 -OEChem-03192407133D 55 58 0 1 0 0 0 0 0999 V2000 -1.4298 -0.3376 1.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6744 -0.2289 -1.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5226 0.0421 -1.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 1.2237 -0.0770 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.9518 0.8793 0.0739 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 1.7838 0.4174 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8218 2.5592 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 2.4041 -0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 1.3010 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 2.6597 1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 0.6445 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 0.8323 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 -0.5297 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 1.8077 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4913 -0.9077 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1070 0.0613 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1353 1.4359 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -1.5249 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 0.0874 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7776 -2.2697 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2595 0.4588 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0927 -1.1420 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 -2.8733 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 -3.2450 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3979 -0.3469 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2311 -1.9476 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3836 -1.5502 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7044 -0.4487 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6509 -0.8286 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 3.5858 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3289 2.0410 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 2.1796 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 3.2792 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 0.6858 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 2.2996 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 3.1008 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 3.5176 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 2.1033 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 1.7481 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 2.8644 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8701 2.2024 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 -1.2966 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7397 -2.5974 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2782 1.3956 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 -1.5189 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -3.6336 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0594 -4.2950 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2204 -2.8847 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2317 -2.2234 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9252 0.4780 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4235 -1.2342 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6059 -0.7653 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4407 -1.7982 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0163 -0.9308 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4547 -0.3640 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 49792428 > 1 > 1 55 251 164 253 67 190 224 244 175 205 40 176 111 152 221 194 217 177 248 110 112 113 155 254 195 222 42 83 181 148 90 59 108 47 119 229 121 85 185 54 131 69 161 78 12 22 25 154 172 56 97 151 9 140 220 109 243 231 23 180 179 186 134 188 198 39 133 202 256 247 158 145 76 86 193 191 238 149 150 265 84 117 60 88 65 165 262 135 132 16 7 206 130 51 261 187 249 98 45 146 264 242 196 225 259 19 82 64 250 241 10 184 141 15 124 38 174 207 255 128 93 169 120 192 218 11 159 63 74 203 214 115 171 213 41 178 44 162 13 30 2 49 183 168 228 94 87 99 201 160 208 46 209 147 215 246 77 116 80 70 156 163 105 144 153 125 4 101 226 27 227 118 212 211 81 43 182 210 8 142 100 236 219 73 199 58 107 258 137 230 252 3 95 139 52 127 96 123 36 257 240 89 245 71 173 18 170 68 239 263 136 129 166 102 260 91 126 29 237 138 62 104 200 75 33 233 79 197 232 17 157 235 204 234 31 35 28 143 53 57 114 106 48 167 6 92 14 223 20 189 50 34 61 32 66 21 72 122 24 5 103 26 37 216 > 36 1 -0.57 11 0.58 12 -0.14 14 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 39 0.37 4 -0.69 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 6 0.26 8 0.21 9 0.41 > 7.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 4 4 6 7 8 rings 6 12 13 14 15 17 19 rings 6 13 15 18 20 23 24 rings 6 16 21 22 25 26 27 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7C5AC00000001 > 123.2739 > 45.698 > 11386260 185 17896304991873542237 117089 54 17700144205431502926 11719270 70 18409726266831190786 11963148 33 18334570265990431170 12516196 113 18130785672469011657 12838862 33 18339066177525075290 13402501 40 18334860536500344955 13533116 47 18273210915710412809 1361 2 18409728465327068323 13631057 29 18341897355521282544 1454969 45 18334867134450761524 14840074 17 18060701697650295519 14849402 71 10447919581897919298 14931854 50 18334301937517729242 15082195 135 17894923940285279076 15183329 4 18333728010197124553 15348495 7 10951758703582845557 15537594 2 18131346431704217135 17134984 74 18259981600237126411 17492 89 18054512405201389806 20028762 73 18272656757840350758 20567600 247 18270959163384291919 21033650 10 16371288792574639285 21285901 2 17967807228473406957 2215653 11 18408316705814109979 23559900 14 18262794194521175457 23569917 315 18339648820738089822 244849 19 18057011706584599609 25269216 80 16226617411504787147 255183 451 18127418839559614166 2838139 119 8718824258719593035 2871803 45 18261114045794888560 3004659 81 18187080671826392272 3711267 37 12830031242624502839 397830 11 10303518564117721581 4073 2 18187932828161790027 439807 62 18335701611324116471 445580 126 10881396539395338215 46194498 28 17676486202640717821 463206 1 18269557311285459843 465052 167 17775570861667197684 59682541 35 10591759914100401877 59755656 215 18408045109088444582 6081469 158 17749387044740103070 > 569.24 20.56 3.08 1.1 22.74 0.59 0.09 10.19 -7.3 -2.41 0.19 0.77 -0.31 0.34 > 1240.398 > 312.5 > 2 5 10 $$$$