70354517 -OEChem-03292410303D 50 53 0 0 0 0 0 0 0999 V2000 -5.9858 -1.4329 0.7494 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 -1.4470 -0.7848 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9805 0.6841 -0.0587 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 0.4317 -0.0849 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 -0.9937 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 0.2013 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 -0.6819 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -2.3800 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0965 -3.3992 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 1.2211 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2604 -3.0915 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 0.3310 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8058 -1.6744 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 0.2734 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 2.6262 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 1.4792 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 3.3847 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0457 2.8021 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 0.3631 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2535 0.5171 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9408 -0.5485 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9102 1.7249 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2849 -0.4065 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2543 1.8670 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9416 0.8014 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2222 -2.6526 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 -2.5494 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -2.5241 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 -4.4088 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 -3.3826 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9419 -3.2027 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 -3.8002 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1449 -0.4687 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2428 1.2689 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4017 -0.6873 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 1.0616 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 3.0811 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0421 1.0065 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7491 4.4555 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9057 3.4491 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0532 1.3305 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -0.5990 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5284 1.1382 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 -1.4643 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 2.5641 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7656 2.8074 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 0.9181 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9095 -3.3716 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3989 -2.5039 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8850 -3.0911 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 70354517 > 0.8 > 3 35 82 83 278 273 236 227 237 23 185 153 125 14 108 75 181 276 275 136 4 41 184 156 7 241 242 221 191 17 12 111 54 63 179 157 22 232 254 176 200 240 73 194 5 218 207 189 61 219 2 164 190 151 251 231 206 204 67 104 144 140 269 247 1 62 213 243 177 211 210 124 44 233 19 228 267 149 68 225 80 128 172 15 146 64 30 84 29 195 182 163 10 105 202 216 34 271 99 209 11 277 198 265 66 38 58 138 117 72 193 98 150 212 100 160 246 71 167 197 78 92 33 16 13 162 215 139 223 74 222 122 110 155 37 47 147 40 217 245 95 101 174 152 238 274 239 87 55 28 161 39 229 250 249 120 145 106 60 196 203 224 49 248 170 214 220 65 188 91 53 8 79 226 18 127 112 253 154 9 129 175 166 109 262 32 252 266 6 70 56 192 270 258 45 199 142 25 230 255 169 158 27 131 135 50 260 201 21 20 134 119 263 59 36 26 205 261 257 81 77 57 264 183 133 141 272 43 259 76 31 88 24 171 121 46 148 96 103 86 116 93 186 69 235 48 85 114 178 97 123 180 132 107 159 42 187 52 94 90 168 268 102 244 130 143 173 165 51 234 256 208 137 113 126 118 115 89 > 34 1 -0.57 10 -0.2 11 0.06 12 0.18 13 0.59 14 0.27 15 -0.11 16 -0.18 17 -0.15 18 -0.15 19 0.41 2 -0.36 20 -0.14 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.28 3 0.33 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.36 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.18 6 -0.18 7 -0.24 8 0.18 > 6.6 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 5 3 5 6 7 10 rings 6 20 21 22 23 24 25 rings 6 3 10 15 16 17 18 rings 6 5 7 8 9 11 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0431865500000003 > 57.1678 > 45.852 > 10319926 262 18411971456262446016 10411042 1 17976539731054329523 10595046 47 18260828258929683168 10835480 77 18272363179666872880 11056379 131 18334855026320612849 11273773 46 18056487154097500214 11315181 36 18040432234867198141 11524674 6 17346880069906322951 11545043 162 18341891900822866464 12107183 9 17973710390565173394 13782708 43 17845931939249260094 14341114 176 18413389864959485656 14420673 8 18338519634262536598 14844126 61 18262519312224273523 14933364 13 18411982464522529768 15042514 8 18335703905733353859 15183329 4 16845573102483737480 15230672 131 18192149296547093370 15348495 7 18341891905328973024 15352257 5 18341898506789009854 15361156 5 18191875728420142726 15419008 42 18056755426175256046 15537594 2 17385720262385868040 15799311 1 17603585193285222378 15927050 60 18339636729750699159 17844677 252 18410295839392047680 18927931 339 18336546114144032047 19377110 9 17458891704874160440 21033648 29 17917130784941707056 21236236 1 18410853278743756841 21279426 13 18270965648700350598 21315759 148 18410574024481474666 21792961 116 17917998265915432432 2297311 6 18408324410310283761 2303208 19 18343872121506986454 23081809 10 17167857557208027472 23559900 14 18342450452640424264 2747138 104 18041851734596546003 335507 130 18336270149852786508 3383291 50 17896044394142247411 4073 2 18334859442122162258 4098825 35 18410013243824225888 4144715 1 18410580617008705088 497634 4 18114176458172339908 5104073 3 18338221727015226192 5265222 85 18268998742794487398 59755656 520 18336541608559645949 9896288 288 18260835869833220147 9995097 60 18272369746344281670 > 513.37 19.65 3.79 0.92 31.23 0.75 -0.02 0.84 -0.57 -5.36 0.38 0.47 0.05 2.73 > 1113.094 > 281.9 > 2 5 10 $$$$