101422217 -OEChem-12282204233D 44 45 0 1 0 0 0 0 0999 V2000 1.3957 0.4003 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 -1.4859 -0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 -1.8702 -0.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -3.1202 0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9409 0.8263 0.7123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5451 3.1221 0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 2.8305 -0.8103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 -0.3509 -2.2388 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1879 -0.3547 -0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 -1.2202 0.3204 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4013 -1.8062 -0.1469 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8208 0.2765 0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5594 0.9939 0.4846 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2246 -0.9543 0.3293 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5182 2.3940 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 -0.8520 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 -0.2846 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 -0.7753 1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5191 0.4364 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 0.3595 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 -0.1309 1.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7920 1.1261 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0009 0.1855 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 0.2544 -3.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8915 -1.4144 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 -1.9054 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 0.4371 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -1.0069 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 1.0330 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 -1.7345 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 -3.0533 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 0.6979 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9462 -1.2274 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7723 0.8196 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 -0.0828 2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 4.0452 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9704 1.9435 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 1.5987 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9044 0.7355 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8557 -0.6418 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 0.1058 -4.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 -0.2364 -3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 1.3362 -3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9631 -0.9401 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 30 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 6 15 1 0 0 0 0 6 36 1 0 0 0 0 7 15 2 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 9 23 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 101422217 > 0.8 > 1 209 24 86 242 123 184 155 53 219 188 183 229 224 221 119 154 156 215 49 133 98 115 222 33 80 240 246 92 160 181 232 81 149 153 18 208 74 186 187 71 218 212 104 143 152 158 192 151 127 147 39 43 228 60 244 55 108 169 112 190 216 211 126 167 193 84 140 235 241 141 137 42 79 17 210 91 159 195 72 200 142 230 69 225 168 121 170 206 58 196 231 75 47 223 106 12 26 185 191 130 237 96 63 165 177 40 189 114 128 111 57 118 157 103 32 136 50 105 233 217 204 13 201 178 56 174 179 220 198 29 99 76 46 87 236 116 197 65 68 243 51 139 239 135 66 73 3 22 226 38 37 59 31 194 245 28 120 110 30 90 161 162 70 164 234 207 213 138 107 34 25 94 131 113 89 23 132 16 172 82 62 175 5 61 45 64 150 78 8 102 109 88 134 117 41 93 101 144 77 122 227 173 182 35 163 19 83 145 95 214 54 67 85 52 148 20 129 14 4 180 6 9 176 44 124 48 203 27 10 166 205 11 36 199 2 238 202 7 100 125 97 171 15 146 21 > 32 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.34 14 0.56 15 0.66 16 0.08 17 0.08 18 -0.15 19 -0.14 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 0.28 24 0.28 3 -0.68 30 0.4 31 0.4 32 0.4 33 0.15 34 0.15 35 0.15 36 0.5 4 -0.68 44 0.4 5 -0.68 6 -0.65 7 -0.57 8 -0.36 9 -0.68 > 7.2 > 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 3 6 7 15 anion 6 1 10 11 12 13 14 rings 6 16 17 18 19 20 21 rings > 24 > 5 > 0 > 0 > 0 > 0 > 1 > 3 > 060B948900000001 > 76.0123 > 81.341 > 10165383 225 18042140867668321350 10366900 7 17530972353964028691 11045977 3 18113909264568303027 11640471 11 17775291585618504600 12166972 35 18059861631758424280 12236239 1 17703790297551978459 12403259 118 18130224836066651193 12553582 1 18267012861464978302 12633257 1 17749384918451690960 13140716 1 18264487454911627154 13583140 156 18059297672941453403 13726171 33 8385281367699994158 13782708 43 17531811238286745899 14341114 176 18410865334690537843 15342168 16 18264774435572635621 15806764 133 17749103370492275836 17980427 23 17416943146014881098 1813 80 17771079193955153270 18219364 16 18187634838835242468 18785283 64 18114752636873088764 20157964 124 18411420609769477257 20511986 3 17632002117980306480 21033648 29 17530954787880220853 21475661 188 18189897509560125317 21792961 116 17822574890183381582 22122407 14 18200330839936484529 23402539 116 14764052416708014427 23557571 272 16877941612160507053 23559900 14 17531545234024327819 23598288 3 17417523739504473095 2838139 119 18198902501470838137 3286 77 18187934906936581755 3472631 163 16343695560359068288 350125 39 18121224448429808594 351380 180 18408327670554608113 4409770 3 14960862485371713159 474 4 18412545444081383818 6049 1 17748540442108356764 633830 44 18200878495421342412 > 441.08 11.27 2.45 1.73 7.36 0.89 1.57 1.23 -2.92 -4.26 -0.13 2.34 0.11 0.02 > 924.59 > 246.6 > 2 5 10 $$$$