10274777 -OEChem-04262410093D 54 57 0 1 0 0 0 0 0999 V2000 1.7625 0.8895 2.1944 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 -2.9307 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -0.0789 -1.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5118 -0.3587 0.3496 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3695 2.6677 0.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9761 1.2568 -0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7948 -0.6055 -1.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 -1.0520 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 -0.4294 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -0.5187 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 -1.1211 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 -2.2934 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 0.6080 -0.3705 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8813 -2.2091 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6483 -2.8252 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 -3.0699 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -3.0482 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 -0.3970 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 -1.8095 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 0.7059 2.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 -1.6915 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7941 1.5117 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 0.2245 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 1.6608 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 -2.6129 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 0.8261 -2.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4011 2.3576 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6702 2.3705 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 3.7520 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6521 3.7650 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5085 4.4557 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 0.0302 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 -1.2171 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 1.2221 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 -2.6437 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 -3.7300 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0355 -3.2145 -2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 -3.9225 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 -2.2215 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -3.9872 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 -0.6796 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 1.4122 3.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6840 -3.0502 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0978 -2.1006 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5303 -3.4273 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4893 1.5772 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 0.2466 -3.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2556 1.3077 -2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 1.8292 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5803 1.8641 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 3.2534 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 4.2899 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5288 4.3135 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4945 5.5415 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 22 2 0 0 0 0 7 19 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 13 22 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 23 24 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 10274777 > 1 > 1 205 101 169 46 250 223 85 30 218 232 130 76 161 17 74 131 20 139 177 184 13 214 194 41 77 259 90 175 192 59 38 127 99 225 39 152 82 253 137 35 44 160 113 260 235 213 65 106 174 71 191 171 219 31 153 114 119 21 83 146 245 254 251 180 179 246 68 248 87 215 227 91 186 212 167 143 3 88 18 55 154 95 100 244 242 97 36 217 165 166 73 102 155 243 96 199 132 78 150 198 233 133 89 108 25 53 255 238 208 61 249 9 151 173 120 92 80 149 234 124 54 7 237 241 231 42 94 103 84 28 123 172 86 221 47 40 203 181 57 52 16 224 193 81 158 111 252 51 66 220 142 12 26 104 43 162 170 116 185 240 50 148 79 109 122 117 72 216 121 60 15 168 98 230 48 209 107 134 5 182 159 204 14 2 200 178 206 4 247 141 195 93 115 189 190 211 105 256 128 222 236 210 62 188 164 156 49 19 157 136 239 176 118 22 207 11 163 75 257 45 24 125 201 32 112 140 56 126 135 70 261 183 33 138 23 144 58 202 27 147 110 8 196 34 64 145 37 69 229 10 197 187 228 29 67 226 258 129 6 63 > 40 1 -0.08 10 0.04 12 0.08 13 0.34 14 -0.15 15 -0.15 16 0.18 17 0.28 18 -0.15 19 0.05 2 -0.36 20 -0.11 21 -0.04 22 0.66 23 0.43 24 0.05 25 0.18 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 -0.15 31 -0.15 35 0.15 36 0.15 4 -0.28 41 0.15 42 0.15 49 0.15 5 -0.65 50 0.15 51 0.5 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.57 8 -0.14 9 0.14 > 9 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 22 anion 5 1 10 11 18 20 rings 5 4 7 19 21 23 rings 6 24 27 28 29 30 31 rings 6 8 10 11 12 14 15 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 009CC7D900000001 > 70.7516 > 45.796 > 10165383 225 18131356310957127427 10615611 76 17749402459177145260 10670039 82 18409161134585554876 10675989 125 17047099032184366969 10864689 126 18267305327152554972 11059048 146 17912931582199456089 11211813 163 18410860928634295516 11621639 148 17833547182524474211 12788726 201 18261384589911376907 13617811 41 18265603455003255117 13690498 29 17773869985861783535 13726171 33 18340772554698943257 13914758 101 18409445908999319954 13944108 23 17191223033596501833 14114206 34 16773798031025094433 14114211 80 17916309334255591649 14251764 75 18126008165834968729 14347329 18 18340758248088494155 14713325 29 18408325475894891619 14930077 153 18265347277458427252 14932702 115 18059848424929395336 14955137 171 17903080272322259443 15163728 17 18187660059020672934 151778 21 17908695134333685921 15575132 122 18409166602247773269 15968369 153 18049170152736840396 18603816 31 12463301267180484964 19319366 153 17751072506061159497 19611394 137 17609502975240988011 21033650 10 18336560390773566574 21796203 349 17610937808251287387 22393880 68 18272367573159576992 22907989 373 18192969601050661047 23536364 44 17846225423228304120 27425 322 17678182590379432937 2838139 119 18186805799063994880 5283173 99 18271241720660801040 6287921 2 17622991814001774113 6608658 132 18269823363303721207 6700243 42 17767436782304340126 7808743 9 18338509755642284457 > 607.49 13.53 5.08 1.77 12.97 2.46 0.22 8.53 -3.45 -6.97 -1.33 1.6 0.13 0.1 > 1309.223 > 336.9 > 2 5 10 $$$$