58449010 -OEChem-04252412023D 48 51 0 1 0 0 0 0 0999 V2000 -5.1079 0.8984 -2.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 0.3358 -1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3977 0.7457 1.6669 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 1.9429 -0.3211 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 -1.9717 -0.8176 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 2.9865 1.5777 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7169 -0.0316 0.4514 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 -1.2065 0.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8627 -0.4869 1.0041 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0713 -0.1197 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7483 -1.2127 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3354 -1.4168 2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6823 0.9336 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3797 1.8578 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 -1.0607 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -1.7309 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -1.6028 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 3.1136 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 -2.5216 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1512 -2.6081 -1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.4509 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 -0.2974 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 0.8824 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7815 0.7221 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1487 1.7568 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9845 -1.0608 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0488 0.2487 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3434 1.3550 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8851 0.2987 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4738 -0.9908 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7331 -2.3592 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5141 -1.6633 2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 -0.9434 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1598 -0.4503 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 -1.4636 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 -2.5374 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 3.9596 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8553 2.9493 -2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 3.3520 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 -3.0566 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 -3.2110 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4811 2.9521 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 3.8874 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 1.4196 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0289 2.5907 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5027 -1.7535 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6737 -0.3548 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3151 1.8214 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 21 2 0 0 0 0 3 9 1 0 0 0 0 3 14 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 11 2 0 0 0 0 5 20 1 0 0 0 0 6 14 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 22 1 0 0 0 0 8 26 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 58449010 > 1.2 > 1 98 128 142 4 118 227 17 65 234 193 224 33 11 174 80 70 92 252 91 216 246 166 192 24 243 222 99 137 5 89 244 35 111 25 130 211 63 167 129 235 214 170 87 223 209 103 36 104 207 196 83 57 247 56 14 220 76 21 150 107 232 121 117 40 144 201 225 7 148 151 241 9 177 32 81 97 90 23 31 171 108 251 41 55 16 240 68 93 204 149 54 198 43 173 22 215 74 230 109 210 135 195 229 51 178 2 161 231 242 64 140 3 145 191 122 175 96 112 236 10 69 219 127 39 13 158 206 221 180 143 131 38 203 20 162 26 156 189 105 29 45 102 154 182 60 163 71 176 159 46 8 185 218 153 59 42 212 233 58 136 61 18 34 226 101 250 138 200 67 75 202 228 152 239 100 169 133 199 30 88 62 119 147 249 208 28 50 205 238 179 95 126 116 77 132 120 110 114 94 124 125 49 245 113 86 82 186 184 190 139 48 44 164 52 213 248 237 78 194 79 12 165 168 157 183 27 160 141 172 47 217 53 19 155 15 123 106 6 146 73 181 188 115 85 37 72 197 66 84 187 134 > 37 1 -0.57 10 0.06 11 0.17 13 0.57 14 0.56 15 -0.15 16 -0.14 17 0.2 18 0.3 19 -0.15 2 -0.57 20 0.16 21 0.49 22 0.19 23 -0.2 24 -0.11 25 -0.15 26 0.4 27 -0.3 28 -0.15 3 -0.7 34 0.15 4 -0.42 40 0.15 41 0.15 42 0.4 43 0.4 44 0.15 45 0.15 46 0.06 47 0.15 48 0.15 5 -0.62 6 -0.85 7 0.29 8 -0.62 9 0.39 > 4.6 > 9 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 6 donor 3 7 8 26 cation 5 7 23 25 27 28 rings 6 3 4 9 10 13 14 rings 6 5 11 15 16 19 20 rings 6 7 8 22 23 24 26 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 037BDC7200000001 > 74.653 > 45.779 > 100830 39 18411138026723385068 105312 117 17561088007429246950 10554248 39 15913059733668100700 10577160 183 16702300119224920974 11370993 144 16588019070017502123 12107183 9 18123186797750060658 12236239 1 18336826485398686490 12422481 6 17968094162754328094 12596602 18 17821730563308997802 12760667 363 10881399850604113603 12988421 55 18129957718786315891 13167372 99 18261107483585967992 13583140 156 18113902671408472699 13911987 19 18060133216021446519 13941219 33 11025790960348544541 14294032 229 18060421305569747859 14466204 15 18334857208338351864 15064981 113 17774715347489795046 15183329 4 18059863857321772286 15513586 35 17903657497940214969 15799311 1 8934726668642798028 15876981 60 18267865180106781231 16993438 75 17387675129520280340 17492 54 18269531903112927477 19309040 13 17627788609646407453 20281389 69 18410293644747707288 20511986 3 18334564755519977072 21756936 100 18260828245570404778 22956985 138 16816887119146288075 2303208 19 15068331308024562914 23198884 109 15985112911450811595 23559900 14 17203342117504426022 2838139 119 17775286054196532248 312425 54 15864066559725760914 4015057 19 13614233845690227562 4938544 92 16226040077157005367 5104073 3 17749390330326703386 5372103 7 17606097508920590085 57527585 21 17772458003332980217 6299153 45 18262792961760001722 6327066 14 18338794503743258413 9981440 41 18338235943483810051 > 534.6 17.16 2.9 1.54 27.71 1 0.14 8.09 1.14 -3.39 -0.55 -2.09 -0.02 -0.54 > 1176.594 > 283.8 > 2 5 10 $$$$