46977851 -OEChem-05072408093D 55 58 0 0 0 0 0 0 0999 V2000 -2.1995 -3.4876 -0.2334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 1.5067 0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -0.9862 0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1279 0.8370 1.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 -2.8576 -1.1512 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9071 -1.1931 0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 2.6483 -1.9221 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4856 -1.4600 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9805 0.4478 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1847 -0.5779 1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 1.2688 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 -1.8872 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 1.6639 2.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 -1.7222 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -2.6102 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 -3.7016 -1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3631 -3.6217 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 -2.4821 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -0.7640 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 0.5775 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 -1.6984 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7604 0.9845 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5378 -1.2915 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 2.5827 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 0.0500 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 3.0198 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 3.7651 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 4.1541 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 3.0445 -2.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 3.7909 -1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 -2.4903 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0480 -1.4543 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3784 0.6633 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 0.7640 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 -0.7289 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2288 -0.9040 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 2.3244 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 1.1780 1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 1.3650 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4145 1.5948 3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8340 2.7151 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.9528 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 -4.4716 -2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 -4.3327 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 -0.4298 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1319 -2.7539 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9743 2.0243 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3438 -2.0184 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 3.4167 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 2.2764 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7991 0.3664 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7835 4.0417 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 4.7373 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 2.7347 -3.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 4.0811 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 45 1 0 0 0 0 7 26 1 0 0 0 0 7 29 2 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 46977851 > 1 > 1 39 195 193 86 189 171 112 175 55 66 223 127 121 85 216 154 60 64 63 43 142 62 40 61 173 27 33 136 92 106 37 152 81 134 53 82 125 221 209 177 119 32 201 77 79 149 76 126 50 203 139 210 28 200 190 186 220 146 3 183 36 182 91 87 143 172 88 191 166 157 105 147 54 29 178 51 71 93 100 208 41 114 211 205 181 124 184 96 107 116 11 150 159 111 198 170 52 59 34 94 109 141 218 179 138 214 73 133 17 122 19 160 161 108 204 83 129 90 48 72 222 188 199 21 192 98 194 180 58 212 84 120 16 145 113 68 132 103 196 169 131 156 35 25 9 75 99 207 65 104 56 110 135 162 26 15 123 6 167 185 164 95 153 174 213 101 69 78 7 89 151 102 115 49 197 217 118 206 23 20 202 44 13 74 165 168 47 42 130 163 158 187 45 137 46 215 70 67 2 30 144 117 5 155 38 57 97 148 22 219 4 8 31 14 80 12 128 24 18 10 140 176 > 42 1 -0.57 10 0.27 11 0.27 12 0.41 13 0.27 14 -0.15 15 0.09 16 0.16 17 -0.15 18 0.54 19 0.12 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.42 25 -0.15 26 0.17 27 -0.15 28 -0.15 29 0.16 3 -0.84 30 -0.15 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 5 -0.62 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.55 7 -0.62 8 0.37 9 0.37 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 4 cation 1 6 donor 1 7 acceptor 3 3 5 12 cation 6 19 20 21 22 23 25 rings 6 3 4 8 9 10 11 rings 6 5 12 14 15 16 17 rings 6 7 26 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CCD33B00000001 > 106.7578 > 50.747 > 10256941 240 16812057591155757740 11513181 2 17771356549946749614 11595378 159 17968929791227597082 12100795 323 18340476773602426020 12156800 1 16198747050386626053 12403259 226 17907309753708831631 12422481 6 18409727339892123664 13165053 371 17331129291652628105 13402501 40 18341048532106477936 13561361 72 18337388236871076808 14117953 113 18410295791925562981 14395042 24 18124029298740961819 14840074 17 18262242239098735652 15001296 14 17972890429948815204 15297060 5 17914078605261407856 15351339 4 15961162614956564390 15403338 16 17386272272841224579 15840311 113 17557164822173778025 15961568 22 18337119981513812894 16120349 306 17761219108088737736 17980427 23 18270959180147664143 19611394 137 17971779879975728427 1979834 28 18341626905482566339 21795232 40 18266718337855695165 22113638 7 18267584787203261437 23536364 44 16543573249669449518 238918 7 18198049297331484718 25019877 29 17561082561310950535 3187 122 18187084997074834525 373842 8 18048879894699774179 469060 322 18126818617145917503 474144 1 17970080043546370900 4742675 86 18197468815062806550 50150288 127 15910237088516917177 508706 21 17759521071361200686 6287921 2 18197518254410348665 7399639 24 18269271270584433726 9543594 6 17980196706248206280 9982175 49 17104240067633936876 > 580.74 11.11 6.08 1.71 0.34 2.1 -0.42 -1.14 9.07 0.91 -3.76 1.21 0.78 1.32 > 1249.55 > 317.4 > 2 5 10 $$$$