23969550 -OEChem-04232407503D 60 63 0 1 0 0 0 0 0999 V2000 -3.7589 -2.3627 -2.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9009 -1.5288 -0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3847 -1.0028 -1.9312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 1.8939 0.1809 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 -1.0799 2.1032 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 0.7648 2.9376 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 -1.1301 3.4086 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 0.0011 3.9138 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 4.2830 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 3.6976 -1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 3.8930 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 2.1924 -1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 2.3814 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6854 0.4574 0.4352 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5392 5.7987 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -0.0786 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1979 0.0772 1.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 -0.9868 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 0.3401 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8241 -2.1530 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -1.4762 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4381 -0.1493 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6447 -1.0576 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 -1.8458 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 -1.9025 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 -1.5055 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 -1.6190 -1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 -1.2221 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 -2.7389 -2.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.2789 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -0.6621 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 3.8553 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 4.1981 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 3.8842 -2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 4.2193 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 4.4079 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9087 1.8719 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 1.6755 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 1.8753 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 2.2200 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -0.0294 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 6.2834 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 6.0701 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 6.2083 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 -1.2752 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 1.0508 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -3.0474 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 -2.3854 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2666 0.1861 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 -2.1689 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 -1.4652 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5147 -1.1300 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 -1.6653 -2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2721 -0.9666 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 -1.8836 -3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 -3.2630 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -3.4488 -3.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3528 -0.4737 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9408 -1.4927 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4675 0.2631 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 29 1 0 0 0 0 2 23 1 0 0 0 0 2 52 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 17 2 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 23969550 > 1 > 1 211 160 199 141 84 31 106 170 23 146 50 100 131 110 235 117 177 128 224 161 232 193 198 78 202 55 213 64 66 94 252 120 186 237 200 101 172 228 167 201 114 216 81 192 30 208 52 126 189 91 148 158 184 196 140 156 183 22 127 195 226 159 155 108 35 152 98 227 133 39 142 88 230 56 162 85 38 169 218 233 220 21 121 4 209 234 206 219 243 168 61 190 43 248 125 143 251 103 139 157 7 49 188 60 178 173 205 79 107 151 33 48 197 164 221 222 83 8 239 153 241 86 150 80 42 149 203 76 122 166 191 119 242 62 236 18 45 36 68 96 247 95 181 71 82 250 207 185 14 67 69 74 75 238 176 77 179 13 124 15 109 180 27 229 144 97 225 34 44 136 12 90 89 72 16 174 54 32 9 231 65 29 132 26 182 93 24 28 53 175 244 116 111 194 113 118 58 102 92 51 137 187 47 217 25 123 17 59 204 223 40 11 70 249 6 112 214 20 46 210 57 105 246 165 138 154 37 104 240 135 73 171 163 145 130 10 99 147 245 134 215 41 19 115 87 212 5 129 2 63 3 > 34 1 -0.36 12 0.27 13 0.27 14 0.59 16 -0.14 17 0.01 18 -0.15 19 -0.15 2 -0.53 20 0.4 21 0.08 22 -0.15 23 0.08 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.08 31 0.28 4 -0.81 45 0.15 46 0.15 49 0.15 5 0.31 50 0.15 51 0.15 52 0.45 53 0.15 54 0.15 6 -0.34 7 -0.42 > 8.2 > 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 3 5 6 17 cation 5 5 6 7 8 17 rings 6 16 18 19 21 22 23 rings 6 24 25 26 27 28 30 rings 6 4 9 10 11 12 13 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 016DBF0E00000001 > 84.6983 > 45.673 > 10764073 3 14043805182818544843 10940486 97 18130785689981034575 10985338 15 17694195799890236536 11421498 54 17968089764349503939 11477941 20 18339095809000395012 11578080 2 17986648429578134713 11582403 64 12107787419180219627 11828422 8 16374057513177143860 12156800 1 15940019697981733220 12160290 23 17691930836592021617 12788726 201 17754160995526788225 13149001 5 17823432671385281026 133893 2 18122045762130111463 1361 2 18195808703172254220 13911987 19 17749689440497607730 14747281 78 17098859938221134365 14863182 85 16836248375880305855 15439362 3 18120938570959002733 15664445 248 18335408084864157377 15815584 197 17100548878212731621 17492 54 18186242839771630634 1813 80 18411973663807239403 19319366 153 17099466670865890505 20600515 1 17703805703404354503 21344244 246 18123474049056350940 21421566 26 18270398287171756357 22907989 373 17978782416139901677 23419403 2 17535219900620857995 23559900 14 18058437872371487575 23598288 3 17685474473768824171 26353 1 18339625790004142781 376196 1 17322938406396982369 4017518 198 17623291985404796996 469060 322 18340784645226838658 497634 4 17416706652373066870 5081480 168 18339066173330393869 57527585 21 17610106379395443766 6669772 16 17532927427646350904 > 595.45 9.25 5.25 2.97 5.11 11.31 2.15 -9.1 -5.76 -0.08 -3.4 0.05 -1.4 -1.05 > 1270.921 > 330.8 > 2 5 10 $$$$