60577638 -OEChem-04262410213D 47 49 0 0 0 0 0 0 0999 V2000 5.8122 0.9852 0.6388 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 -3.1352 -0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 -1.2826 -1.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7793 1.4796 -1.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 2.2910 0.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9657 -1.3036 0.9684 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.0185 0.9378 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -3.2533 -0.3642 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 0.3734 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 1.3895 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1558 -0.5782 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 2.5077 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 2.9980 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -4.2795 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 -4.1258 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 3.0346 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 4.0780 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6277 -2.5413 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 4.1092 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0547 4.6231 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 -1.8825 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 -1.1241 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 0.0689 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2582 -1.6043 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 0.7814 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -0.8918 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 0.3010 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 -0.2238 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8653 0.8857 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9523 -1.2878 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 -0.0142 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5706 0.8934 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 -0.8884 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -4.9840 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 -4.6679 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -3.7369 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 -5.1004 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7372 2.6384 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 4.4843 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -2.4524 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 4.5525 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 5.4590 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 -3.6945 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 0.4519 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 -2.5107 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 1.7094 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0997 -1.2612 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 18 2 0 0 0 0 3 21 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 33 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 40 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 M END > 60577638 > 1 > 1 123 109 51 118 257 3 212 45 283 146 260 18 36 94 111 261 108 119 35 240 131 11 246 151 107 130 15 217 9 279 223 49 4 148 52 10 196 92 275 55 86 192 112 197 20 229 106 134 242 29 137 251 33 238 252 5 87 174 255 117 228 215 185 265 189 139 83 122 98 194 6 282 247 121 145 284 99 7 127 176 66 30 273 164 193 278 221 136 271 40 177 272 153 24 231 39 13 173 103 68 165 235 230 91 254 26 25 48 259 250 116 22 57 264 59 96 206 54 270 114 38 34 219 132 104 95 140 79 69 147 8 167 225 124 89 226 28 156 191 178 62 144 213 205 65 72 19 78 157 120 267 14 37 269 207 227 67 58 158 50 195 142 31 84 214 199 180 141 27 200 253 75 113 61 16 202 237 201 63 102 125 266 80 280 172 244 258 268 64 74 100 236 135 43 128 143 276 234 110 2 208 93 277 17 190 245 23 166 262 150 232 85 256 168 115 133 263 163 21 210 90 97 239 32 187 46 56 88 248 76 101 155 274 233 77 42 60 209 41 203 171 184 161 170 216 198 183 47 249 162 12 81 138 73 224 129 105 149 220 179 53 188 204 211 181 160 243 126 44 70 169 186 175 222 218 154 241 281 159 71 82 152 182 > 39 1 -0.19 10 0.01 11 0.3 12 -0.15 13 0.23 14 0.3 15 0.3 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 3 -0.57 32 0.27 33 0.37 38 0.15 39 0.15 4 0.03 40 0.37 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.73 7 -0.73 8 -0.73 9 0.18 > 10 > 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 1 7 donor 1 8 donor 3 4 5 10 cation 5 4 5 10 12 13 rings 6 12 13 16 17 19 20 rings 6 22 23 24 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 039C576600000001 > 38.0533 > 50.905 > 10006869 2 18194960743525930247 1100329 8 18267026235723554213 12038231 1 17688595957141059519 12553582 1 18339099115497678965 12925494 130 15816786090632350312 13122387 1 17472136176717451499 14081887 123 18339924813974416941 14725015 67 18117553140592539691 17818456 19 18334851680879362226 19591789 44 17329999508192333797 19930381 70 18048603625323418953 20764821 26 18266457800685614617 21344244 246 17187831564601603199 21796203 349 17830215532884313409 22113638 7 18337672018023880839 23558518 356 17548409307206191709 392239 28 18339923813780339384 57091435 65 17329151784795221226 6004065 56 18340760521128545815 6287921 2 17833001455020663812 6433294 58 17762341713839663965 9543594 6 17835523000551182544 > 511.73 7.97 7.12 1.1 7.07 0.43 0 -1.25 -1.64 -3.5 -0.83 0.01 -0.24 0.12 > 1094.888 > 283.7 > 2 5 10 $$$$