1087 -OEChem-03282417053D 39 38 0 1 0 0 0 0 0999 V2000 2.5421 3.0144 -0.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 2.1902 1.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4443 -1.8929 -1.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 0.3040 -1.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -1.8214 1.2297 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -1.6023 -1.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 -0.0891 0.0517 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4245 1.0308 1.1331 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 -0.4471 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6508 0.0007 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 0.3553 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 0.6747 -0.7251 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7049 -0.7523 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 -0.0928 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1571 -0.3738 0.8207 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1549 -0.5389 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 2.0085 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 -0.5992 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3877 -1.3689 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -1.5166 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0005 -0.3192 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7340 1.0758 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8518 -0.1380 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 1.4191 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 0.2235 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 0.8726 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 -1.8284 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 -0.5873 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -1.0790 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 -0.9774 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 0.5328 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8331 -0.9878 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4823 -1.1451 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 0.3391 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4206 1.2214 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2016 1.2113 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 3.8755 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6940 -2.0019 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7660 -2.3542 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 37 1 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 38 1 0 0 0 0 4 18 2 0 0 0 0 5 19 1 0 0 0 0 5 39 1 0 0 0 0 6 19 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > 1087 > 1 > 1 90 5 147 171 13 198 129 170 58 6 54 29 57 70 133 41 140 123 184 76 130 181 2 22 74 14 95 204 9 55 40 182 101 213 132 8 43 149 83 173 10 35 195 99 12 207 98 78 153 189 107 21 37 155 218 62 39 86 175 174 119 135 176 36 157 216 144 11 172 166 3 94 180 205 7 66 28 77 117 23 196 161 104 32 150 120 110 199 102 26 82 220 96 168 148 152 145 185 88 85 201 19 202 162 121 187 25 56 143 197 154 34 141 191 192 127 128 112 109 49 188 146 111 30 81 53 165 203 63 210 183 125 138 51 75 178 179 67 65 24 164 71 18 103 44 167 27 92 159 156 47 48 134 4 79 215 93 131 15 38 97 214 46 17 59 160 211 52 142 137 136 209 69 200 122 151 45 31 116 177 100 60 194 208 169 87 108 163 20 139 68 126 50 106 89 42 105 73 91 212 217 186 64 124 33 206 16 115 72 219 114 190 193 113 61 118 84 80 158 > 21 1 -0.65 11 0.27 12 0.33 15 0.33 16 0.06 17 0.66 18 0.66 19 0.66 2 -0.57 29 0.36 3 -0.65 35 0.36 36 0.36 37 0.5 38 0.5 39 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.9 8 -0.99 > 11 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 1 2 17 anion 3 3 4 18 anion 3 5 6 19 anion > 19 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0000043F00000001 > 12.1527 > 66.15 > 10912923 1 17845665857925493833 11405975 8 18336835293943723995 11545043 162 17386016104175662835 12596602 18 16917066638118762850 12616971 3 18131083649115859307 12670543 26 16950563259489309822 13533116 47 18272370897485356952 13911852 28 18265612070650420722 14251732 16 12895060834533467855 14251752 14 16515682208695051194 14251758 9 17821723944848829051 15183329 4 17022619745467821539 15242439 84 17748547052194945859 17834072 8 17603585227375914931 17857418 61 18413107260105754143 18006028 8 18410013200790111254 18222031 100 18343027666628297030 19489759 90 17632297848496453595 20369508 70 18334861632280929464 20567600 234 16128644276396061690 20645477 70 18339652225285178239 21709351 56 18410855452102677981 2215653 11 17966968326681391275 23402539 116 18131634465691859905 23557571 272 14548475608393124216 23559900 14 17968099775680569144 4325135 7 11167933637448870921 5104073 3 18059022799387440763 531348 171 18261385629863206967 542803 24 12685091497160642251 543368 44 10809347750082824695 633830 44 16878783945272929403 67856867 119 17917709162079947857 90127 26 16515970371442367381 9971528 1 18041278876053404133 > 345.83 16.92 2.1 1.22 7.78 1.27 0.01 -8.43 1.13 -2.98 0.07 0.61 -0.05 -0.78 > 664.798 > 209.1 > 2 5 10 $$$$