22482507 -OEChem-09042102063D 49 50 0 1 0 0 0 0 0999 V2000 1.9468 -0.1978 1.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 0.8246 0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 -0.0014 -2.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 -1.7357 -1.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 3.6527 0.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 2.3983 2.1781 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8114 -1.2087 2.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6961 -2.4505 -0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 2.4674 -1.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4893 -2.4062 1.8945 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7049 -1.9609 0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 0.4944 -0.0921 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3173 1.1381 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 1.5090 -0.0733 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4870 0.1808 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7503 -0.5374 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 2.5407 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 -0.0793 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 -0.4423 -1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2001 -0.9627 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0097 -1.3255 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 -1.5858 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5747 1.4200 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 0.5708 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9622 0.9440 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2029 0.1810 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2655 -0.7635 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3146 0.4035 -1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4400 -1.4854 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4890 -0.3188 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5518 -1.2631 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 1.8878 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 1.6984 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 2.0356 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0601 -0.5683 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 0.4062 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -0.2389 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3481 -1.8007 -2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7641 -0.6819 -3.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 4.3212 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 -0.3447 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3702 -0.6913 2.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0798 1.8617 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8613 -2.7841 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4238 -0.9450 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2834 1.1347 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3478 -0.1356 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6306 -2.4273 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3648 -1.6746 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 35 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 16 1 0 0 0 0 3 39 1 0 0 0 0 4 16 2 0 0 0 0 5 17 1 0 0 0 0 5 40 1 0 0 0 0 6 17 2 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 22 1 0 0 0 0 8 44 1 0 0 0 0 9 23 2 0 0 0 0 10 29 1 0 0 0 0 10 48 1 0 0 0 0 11 31 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 M END > 22482507 > 1.2 > 1 66 134 192 185 107 186 86 83 151 133 175 164 118 46 148 178 96 187 199 231 200 38 201 221 245 183 36 149 20 101 73 258 240 25 193 171 237 72 77 125 92 147 188 247 198 242 28 220 44 85 262 100 127 130 74 105 138 189 265 159 216 61 146 54 114 42 39 131 4 163 173 253 249 191 211 37 75 227 157 236 256 264 48 135 52 161 212 202 206 257 56 196 250 243 170 144 116 182 235 179 53 210 60 172 141 55 143 154 150 215 79 76 93 11 223 263 27 91 174 168 8 24 71 63 217 180 69 43 68 3 45 260 204 33 132 181 119 244 62 232 89 158 261 110 126 145 82 80 238 13 152 31 88 113 248 167 95 203 29 102 47 165 22 228 121 70 18 226 17 111 153 225 229 254 128 195 5 108 207 197 251 67 160 15 78 230 122 255 115 234 81 194 208 94 156 142 140 9 162 166 139 14 26 19 155 239 219 57 97 120 50 222 99 218 32 10 23 65 40 214 64 51 224 59 177 90 241 137 104 176 87 84 34 35 109 112 21 124 184 233 58 30 12 49 41 117 7 106 16 246 103 129 123 205 213 259 2 136 169 209 98 6 190 252 > 46 1 -0.68 10 -0.53 11 -0.53 12 0.34 13 0.14 14 0.34 15 -0.14 16 0.66 17 0.66 18 -0.15 19 -0.15 2 -0.43 20 0.08 21 -0.15 22 0.08 23 0.71 24 -0.14 25 -0.18 26 0.03 27 -0.15 28 -0.15 29 0.08 3 -0.65 30 -0.15 31 0.08 35 0.4 36 0.15 37 0.15 38 0.15 39 0.5 4 -0.57 40 0.5 41 0.15 42 0.45 43 0.15 44 0.45 45 0.15 46 0.15 47 0.15 48 0.45 49 0.45 5 -0.65 6 -0.57 7 -0.53 8 -0.53 9 -0.57 > 9 > 15 1 1 acceptor 1 1 donor 1 10 donor 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 3 3 4 16 anion 3 5 6 17 anion 6 15 18 19 20 21 22 rings 6 26 27 28 29 30 31 rings > 31 > 0 > 2 > 1 > 0 > 0 > 1 > 180 > 01570E4B00000001 > 75.359 > 76.258 > 10 15 12031788072205001255 10693767 8 16081637895203209160 11607047 141 13110425432804313972 11646440 116 17775005686841179944 11719270 70 18410856546776753646 11963148 33 18334570218366034410 12035758 1 17846487141582306330 12166972 35 17313108561463344861 13673619 4 18408885144409194845 13685833 64 18273214196548481469 13782708 43 18408604786070791701 14068700 675 17530683190853791212 14251757 52 10879988064910804398 14251764 18 13326848938113175053 14849402 71 15266764628742230914 15183329 4 15285356210837229603 15419008 91 18189030097443046165 15510800 12 18411428288623058359 18335252 98 18342454834282038658 2026 5 18409448081784149891 21033650 10 16660640697242885181 21267235 1 18272935999138194164 21521239 73 16515685524815713152 21781051 124 18342466928557095182 22149856 69 17846791671437196432 22224240 67 16415471653650364870 22956985 138 17906454325637509910 23522609 53 18045816483348602989 23559900 14 18114742767629261605 23576562 1 12685679757298790939 2747138 104 18060137614031002120 3004659 81 17167858686504838193 3178227 256 18201441410788002943 3383291 50 18343301474788489827 3663271 9 14476961181794714791 4107672 100 17095515159746780837 4340502 62 14405185054275587668 439807 62 17894914044859593283 465052 167 18413109480529973956 5758199 1 15267339638910850382 58083652 198 16486392331285703761 58260988 393 15338847430164706386 59682541 35 18201711856668531706 59682541 52 14851598865342877568 6009941 240 18128819647358978689 6126387 218 17060335190184055777 8863177 126 18264210378002734379 9689198 14 10519982686198994066 9962374 69 17988350594516874237 > 573.4 24.05 2.62 1.63 21.85 1.33 -0.2 -21.45 -2.48 -0.36 -0.88 -1.07 -0.16 1.78 > 1228.745 > 314 > 2 5 10 $$$$