56851582 -OEChem-05052407103D 51 54 0 1 0 0 0 0 0999 V2000 -4.0632 3.2694 -0.3693 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6719 2.1258 1.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 -1.3638 -1.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.5227 -0.3229 N 0 0 1 0 0 0 0 0 0 0 0 0 1.6485 -2.1191 1.8546 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2022 -3.0240 -0.2918 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9598 -0.8103 -0.8541 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2280 -1.6583 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2518 -0.7027 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 0.6638 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 1.6069 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -1.4050 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 1.7443 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -1.7802 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 -1.5934 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 1.6310 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 1.9857 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 -2.3246 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 1.7590 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 2.1139 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 -2.4720 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 2.0005 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 1.2039 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7707 1.6047 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 -0.1476 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7071 0.6541 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3381 -1.0982 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4909 -0.6973 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4665 -1.6892 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 -0.7565 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5909 -2.0156 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0929 -2.5361 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2663 -0.9105 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2468 -0.7857 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1636 1.4565 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 0.8607 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 1.5022 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 2.5648 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6024 -1.6547 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 -1.3217 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 1.4457 -2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8246 2.0814 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 -2.6234 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 1.6831 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5367 2.3021 2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2527 -2.8925 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5203 -0.4690 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6033 0.9758 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 -2.1274 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3910 -3.3759 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8646 -3.7363 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 29 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 15 1 0 0 0 0 5 21 2 0 0 0 0 6 29 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 M END > 56851582 > 1 > 1 36 267 258 156 179 174 167 213 53 115 222 225 273 102 12 269 123 131 74 125 79 127 16 198 256 239 252 135 257 181 10 261 183 7 171 233 216 194 272 210 221 62 83 37 236 166 86 94 2 160 196 189 176 120 80 15 67 159 219 96 215 20 126 259 101 32 200 43 245 208 118 48 64 224 164 211 235 163 191 155 249 34 154 30 52 199 25 104 13 231 77 152 228 204 14 237 119 150 137 248 197 168 172 255 229 5 182 218 244 134 188 29 254 147 265 85 78 240 35 3 146 177 141 75 139 144 84 117 193 143 39 17 95 11 124 264 71 92 145 42 151 187 205 136 242 109 271 214 51 9 243 230 270 31 241 54 114 226 206 138 106 105 66 60 238 46 223 165 250 63 190 59 18 26 157 212 90 57 247 103 68 88 111 201 149 81 203 70 6 217 55 253 49 98 38 28 251 91 178 116 260 47 220 227 45 76 133 169 27 110 132 112 89 268 93 69 40 41 72 19 56 58 175 23 99 170 50 184 207 142 44 161 173 21 65 121 33 148 4 108 263 246 262 122 100 195 232 22 202 129 192 24 8 97 113 162 234 73 107 266 61 185 82 87 186 128 158 153 130 209 180 140 > 40 1 -0.18 10 0.27 11 0.41 12 -0.14 13 -0.14 14 -0.15 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.17 20 -0.15 21 0.16 22 0.08 23 0.08 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.54 3 -0.57 39 0.15 4 -0.81 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 -0.62 50 0.37 51 0.37 6 -0.8 7 0.41 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 donor 5 4 7 8 9 10 rings 6 13 16 17 19 20 22 rings 6 23 24 25 26 27 28 rings 6 5 12 14 15 18 21 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 03637C7E00000001 > 88.9243 > 45.672 > 10675989 125 16108374010913594463 108634 29 18337969955927137694 11007060 377 18263097642440055840 11513181 2 18199191680795906615 11578080 2 17025144129675701141 11796584 16 18270402676649977453 12467345 10 18343021111790960783 12788726 201 17698437728756274649 13402501 40 18409732880241783406 13631057 29 18343021081800126713 13944108 23 15879805751099131085 14117953 113 17543903508433954015 14787075 74 18412550903412253472 14931854 50 18408325488188995383 15001296 14 18269829990179470759 15196674 1 18410860932354405348 16114785 44 15758771047272534720 17492 54 18115039588270244228 17909252 39 18201722885390518347 18608769 82 18187093871215552035 18681886 176 18341890801511672736 20028762 73 18341050710441666406 20511986 3 18116142286289279429 20691752 17 17458064824563490345 208703 8 17987503978943198287 21054139 6 18334857212611901832 21857420 4 15115290563971393623 22393880 68 18410289181759942837 23559900 14 18127970810784776753 3004659 81 18408316701323970345 329604 57 18412549833364016718 392239 28 18271531892962136800 404807 78 16951980676713907771 4280585 95 17620200832378832054 437795 51 17702939370632711224 439807 62 18337112367212192503 463206 1 18268992175673537819 484989 97 18117851107658435971 508706 21 18187370938922865835 59755656 215 18334849550717306487 6669772 16 17699839919788024040 6823239 73 18130212809535665531 9896288 288 17342946941352805928 > 571.99 13.33 3.59 1.27 3.59 0.01 -0.26 -4.8 4.12 2.33 -0.22 -0.25 -0.05 -0.81 > 1239.361 > 313.9 > 2 5 10 $$$$