22873800 -OEChem-10221903083D 50 53 0 1 0 0 0 0 0999 V2000 -3.6563 0.6427 1.1438 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3921 1.8950 1.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 -0.0280 2.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1813 -2.9113 1.2689 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 2.3616 -1.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.7799 0.4066 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6742 -1.9883 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0553 -0.4412 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.5007 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 -4.0580 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 0.7222 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 1.3720 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 2.3966 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 1.3533 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 1.1862 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 2.0304 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 1.8397 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 3.2481 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 0.8782 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 3.0448 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5389 -0.4863 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 -1.8610 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3612 -0.0026 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 -2.7518 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0572 -0.8935 -1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9309 -2.2681 -1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 -1.8725 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6877 -1.5935 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2521 -1.5203 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 -0.3794 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1056 -0.3566 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0912 -3.8436 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 -3.8169 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 -4.5251 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9610 -4.8130 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 -3.0711 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 1.1779 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 0.3940 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 2.9901 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0347 1.4851 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 2.8137 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 4.0376 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 -0.1054 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3434 1.2604 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 3.6949 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7727 -2.2588 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4682 1.0635 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0092 -3.8222 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6960 -0.5171 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4721 -2.9618 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 36 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 22873800 > 0.8 > 1 198 18 232 10 226 97 191 174 171 125 46 241 247 27 249 250 225 251 203 221 116 193 248 136 172 246 57 243 39 126 64 240 245 212 5 63 141 163 29 180 93 233 74 217 58 196 132 239 223 231 201 156 207 15 254 59 144 91 52 179 19 237 120 139 82 178 23 235 210 213 230 25 169 244 190 102 9 189 42 222 32 119 115 227 153 147 173 234 145 154 253 143 133 84 157 105 60 41 99 55 83 34 45 199 87 111 70 219 12 128 218 43 95 100 22 51 50 14 176 75 148 85 62 236 252 13 20 121 183 242 77 216 228 31 53 76 38 184 224 49 73 112 86 146 151 164 200 238 37 69 142 165 8 197 168 68 96 170 229 158 6 194 65 78 122 21 71 155 117 114 192 123 24 81 160 61 182 211 215 108 28 135 89 107 175 104 17 149 127 40 134 16 118 129 30 204 186 101 88 166 124 137 109 90 47 220 208 3 130 26 36 150 209 110 44 98 188 80 79 152 33 4 195 2 167 67 202 92 56 159 181 161 185 54 131 7 177 48 138 214 187 72 11 35 162 94 140 103 206 66 106 205 113 > 34 1 1.2 10 0.27 11 -0.18 13 -0.15 14 -0.3 15 -0.15 16 -0.14 17 0.14 18 -0.15 19 0.11 2 -0.65 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 36 0.36 37 0.15 38 0.15 39 0.27 4 -0.9 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 6 0.27 8 0.18 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 5 4 6 7 9 10 rings 5 5 11 12 13 14 rings 6 12 13 15 16 18 20 rings 6 21 22 23 24 25 26 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 015D06C800000001 > 36.2622 > 50.855 > 10042902 136 18199477575810188542 10429389 16 17677039149620477661 10622 236 18342733014438974471 10928967 22 17698727235849056751 11069576 57 18336550499110326404 11135926 11 18188506782043326692 11796584 16 17988658345339259836 12107183 9 18196664986343567065 12422481 6 17274537611972317478 12596602 18 17489310819137541888 14251740 57 18202001010825494278 14480069 147 18337116786538582475 1454969 45 18335139813529719496 146900 427 10303818700109849125 14848178 5 18343575244434719563 15183329 4 18188482579976311005 15250474 111 18341331184136517747 15803439 3 17319895989277120924 16989378 47 18270422519968305718 17134984 74 18193552504799965183 17349148 13 17916876840932008637 17857418 61 18343017826578711961 19315092 285 17918269870287021616 19438510 23 8430011163238816126 20691028 202 10881670309528228935 20775438 99 18334294288650688442 20775530 9 18191598458310769744 21307412 95 17762053238366630108 21315764 119 18188477065491231637 21703447 108 17915734486868929377 25222932 49 17346024688730525984 2838139 119 11603125880488989962 312425 54 17774440473434771571 314194 84 18338244850438814937 3882209 13 17028498714225991250 4017518 198 17116356161146986644 4280585 95 18191860132977146690 46194498 28 16590015937995056297 5081480 168 16298683723603542101 5085150 59 17274815823765289623 5326457 24 18341328972265251183 5951187 136 10953738851168470266 59682541 52 18263063566190018439 6058803 2 18270420337835619401 613672 6 18186522098766341112 960060 61 18041274473748848597 > 517.22 15.74 4.84 1.54 14.15 2.79 0.17 13.87 -3.98 -6 -1.05 1.15 -0.01 -2.66 > 1106.582 > 288.1 > 2 5 10 $$$$