3235095 -OEChem-05032416423D 37 39 0 0 0 0 0 0 0999 V2000 1.5599 -0.2670 0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 -0.0429 0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -2.0113 0.1886 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6384 1.0606 1.2092 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 0.1501 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 -1.0431 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8019 0.5512 -0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 -0.6859 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 -0.8510 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 -0.1483 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6762 0.5536 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9400 1.3556 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2884 0.1380 -2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 -2.2290 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8143 1.3581 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 1.7591 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 0.2801 -1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -2.7591 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5526 0.2569 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6182 1.1080 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1442 1.4663 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -1.7007 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 -1.6876 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 0.7462 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 0.2502 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4455 1.6776 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2684 0.5058 -2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 -0.9524 -2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 0.5427 -3.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 -2.8996 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2085 1.6723 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3323 2.3854 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -0.0163 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 -3.8322 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1677 -0.0508 2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0626 1.4622 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0148 2.1105 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 24 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 8 2 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 21 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 19 2 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 3235095 > 0.6 > 2 159 78 187 33 196 169 46 205 72 123 207 79 52 189 81 130 34 3 178 31 124 206 200 118 145 198 173 164 74 132 97 103 177 1 80 209 191 179 65 53 201 85 35 73 211 203 125 106 146 95 148 168 4 166 208 190 202 121 71 51 48 156 105 69 127 151 126 195 170 131 101 144 116 197 29 38 70 167 67 194 89 204 93 210 137 128 161 129 55 5 192 91 87 119 134 117 175 84 6 66 153 58 182 82 83 114 181 88 92 133 17 27 21 171 107 176 138 14 39 152 98 108 20 158 13 185 140 165 150 42 63 68 111 23 110 12 157 7 115 9 40 18 43 149 142 8 50 99 160 61 193 49 10 32 183 76 109 199 37 163 113 102 180 75 154 96 112 172 162 141 120 155 104 59 19 62 54 100 86 56 26 147 135 143 25 184 188 28 16 94 122 136 11 174 77 30 15 90 36 24 139 45 44 57 47 22 60 64 41 186 > 31 1 -0.87 10 -0.14 11 -0.15 12 -0.15 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 0.16 2 -0.62 20 -0.15 21 0.16 24 0.4 25 0.15 26 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 6 0.51 7 -0.14 8 0.62 9 0.41 > 4 > 7 1 1 donor 1 4 acceptor 3 1 2 9 cation 3 2 3 8 cation 6 2 3 8 9 14 18 rings 6 4 10 17 19 20 21 rings 6 5 7 11 12 15 16 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00315D1700000002 > 70.2502 > 35.659 > 10 15 17530974591594568769 10014705 185 18409728482190030011 10319688 45 17834398203971660259 10319926 262 15574995001165039327 105312 117 18342178890321664830 10670039 82 18263097522101863932 11089746 13 17846210069226597146 12390115 104 18340498823732779051 12403259 118 17167869655766773781 12596602 18 13984383283855151644 12892183 10 15719389495185333459 13583140 156 16153695527484378871 13631057 29 18341323505532006495 13675066 3 16805321063705755298 14528608 73 17131829867831722148 14950920 106 14996280340414375276 15183329 4 15985109574155701584 15188451 53 13407086928805967521 15575132 122 17988083262752249593 15880784 105 11674884394009574604 17780758 139 13479130190189680509 17857418 61 9439406817791415140 17870717 6 14189570828421644653 1813 80 8286193998063515723 18222031 100 8862937273589638546 18927931 339 9511471038657633601 19377110 9 15357992212669318630 193927 3 9871748013899897770 19784866 140 11455889148367413879 19784866 240 8574416639743556993 19784866 34 18340204098882121995 200 152 11239997841182997623 20281389 69 18333449850508002368 204376 136 18335422331466240147 20645477 56 18259703402061531798 21033648 29 17604147004713464231 22061861 79 13183019605517149208 22224240 67 18187653484026791971 22393880 68 16128646462186275014 22849339 104 15482088549815392813 23198884 109 16702304529539050477 23522609 53 8285072591252062422 23559900 14 18343030991191681062 2767999 5 18410852153235770832 2838139 119 18202278070195808712 2916195 48 18342738524438604897 293599 30 18411142424162793130 3004659 81 13470689222591586580 3014063 24 11747230090544236737 312423 11 10015582852544829362 312425 54 13984660326077608568 314173 85 8142085359791413966 314194 84 9078818702143538806 3472631 163 18409735101346459388 34797466 226 15195269958914027345 350125 39 18337115687031858931 351380 3 9511458922665979416 4259306 186 11527950045266951196 465052 167 8790877506467129064 484985 159 12895072981281230679 5104073 3 18187642535844340762 53917941 68 18342447154274287415 543368 44 18131910455905929217 5924683 9 16226339217307740011 59682541 52 16558472954953778636 633830 44 18200316502713137975 7970288 3 9367334925591652545 960060 61 16200436853893165508 > 412.25 15.33 2.09 1.45 13.53 1.29 0.39 -11.79 -0.36 -0.86 -0.18 -0.86 -0.5 -0.3 > 897.921 > 220.8 > 2 5 10 $$$$