51626253 -OEChem-04262423083D 71 75 0 1 0 0 0 0 0999 V2000 -4.7515 2.0642 -1.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3591 1.5526 1.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 0.2808 -0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 -0.1599 0.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 -2.5623 -0.4897 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 -2.3932 1.3884 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -3.6914 0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 -3.5825 1.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1665 0.5411 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7675 1.7928 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1474 -0.5427 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2671 1.6276 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5120 0.1215 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 -0.9898 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 1.3831 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -1.2623 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4757 1.1100 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 -0.4201 -0.2017 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1017 -1.7779 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 0.7018 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 0.6631 1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5421 1.7690 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 -2.3204 -1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9012 1.6917 1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 2.7976 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7991 -2.4007 -1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 2.7589 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 -1.3441 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8059 -0.1113 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 -1.6010 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4368 0.8647 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 -0.6250 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7421 0.6079 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4051 2.2462 -2.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6356 1.2100 2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1988 0.6376 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4043 2.7227 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5661 1.8327 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9985 -0.8191 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0843 -1.4532 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8471 2.0664 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5695 2.1318 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9317 -0.1026 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2231 -0.2407 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 -0.9899 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -1.8294 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 2.3206 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 1.5410 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 -1.4126 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5821 -2.2126 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8937 1.9605 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 1.1167 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -0.4543 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -0.1390 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0326 1.8093 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 -3.0811 -2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9459 -1.3461 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 1.6698 2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 3.6268 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1294 -2.3041 -2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1429 -3.3927 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7814 3.5611 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 0.0318 -2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 -2.5595 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6245 -0.8950 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 2.2006 -2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9487 1.5506 -3.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7229 3.2559 -3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3461 0.3790 2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7201 1.0194 3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1188 2.0789 3.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 34 1 0 0 0 0 2 33 1 0 0 0 0 2 35 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 19 2 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 22 25 2 0 0 0 0 22 55 1 0 0 0 0 23 26 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 2 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 30 64 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > 51626253 > 1.2 > 1 148 179 204 133 130 116 107 132 86 64 51 30 99 26 246 210 83 176 121 188 102 151 231 24 229 160 240 174 180 62 120 238 67 96 23 97 21 194 156 163 38 143 170 201 220 129 236 182 111 140 125 16 237 241 91 225 149 134 14 216 211 217 186 105 150 219 122 25 35 41 214 135 172 48 213 106 5 119 112 233 183 171 123 79 78 154 192 166 223 109 65 235 18 52 4 191 177 73 59 108 89 197 69 87 159 242 55 173 13 162 84 221 58 137 209 175 142 54 168 90 178 37 8 82 100 93 39 245 158 72 113 206 124 66 29 61 104 190 207 169 138 181 185 81 117 95 193 244 11 63 47 49 226 33 27 167 68 115 22 9 161 165 103 40 71 243 234 145 200 53 36 74 136 196 10 92 228 110 141 43 147 101 208 75 239 44 198 80 215 56 34 50 46 205 164 218 203 7 222 131 139 199 114 230 70 153 152 12 157 77 17 15 232 76 155 144 118 31 60 88 195 202 3 85 32 2 94 127 45 187 212 19 227 20 28 184 146 6 189 126 57 247 42 98 224 128 > 38 1 -0.36 14 0.27 15 0.27 16 0.27 17 0.27 18 0.59 19 0.01 2 -0.36 20 -0.14 21 -0.15 22 -0.15 23 0.26 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.14 29 -0.15 3 -0.81 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.81 5 0.31 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.34 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.42 9 0.27 > 11.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 3 5 6 19 cation 5 5 6 7 8 19 rings 5 9 10 11 12 13 rings 6 20 21 22 24 25 27 rings 6 28 29 30 31 32 33 rings 6 3 4 14 15 16 17 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0313C10D00000001 > 97.9554 > 50.756 > 10119406 146 18410583855889150518 10165383 225 18410008824323964389 10675989 125 16891997519845447789 10906281 52 18340780316374584110 11007060 377 18188202212636685562 11135926 11 18341331097952068981 12788726 201 18341886399096458450 14394314 77 18411423899166611936 14765038 42 18129955494135213825 14840074 17 18412547574759864849 14856354 85 16845292760724375933 15021287 119 17022902406250872566 15183329 4 18410282641131497158 15219462 58 16155683289846520504 15274700 242 17895741933975712586 15297060 5 17775574125953138699 15361156 5 18270963578710632980 19311894 1 18200588206950272215 19958102 18 18060143103068071086 20766409 102 17902802095960190252 21236236 1 18342739641821035670 23559900 14 18059283383675183632 350125 39 18341896307791822896 4173938 77 17386011732126588788 4258327 124 17969238874961188876 444769 64 18411138039492106074 469060 322 18040722493732270727 5171179 24 17272278317556582768 59755656 520 18341896290216054816 6669772 16 18341618057924575974 7226269 152 18342174488058820080 > 678.66 17.5 3.5 1.79 41.11 1.82 0.19 -8.44 0.29 -2.84 0.11 -3.9 -0.4 -0.68 > 1451.184 > 377.1 > 2 5 10 $$$$