68640319 -OEChem-05112417203D 53 56 0 0 0 0 0 0 0999 V2000 -4.2937 -1.7817 -2.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 0.9325 0.6572 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2314 -1.2431 -1.6377 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9098 -1.4241 -1.8265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 0.2618 0.8621 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -0.4325 1.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 -1.7237 2.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0067 -3.3928 -0.7037 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 0.6116 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3451 0.1114 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3232 -0.5911 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 -0.3489 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 2.2414 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5512 -0.3299 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7888 1.2818 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 1.0594 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 0.0316 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 2.1436 -1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 -0.0076 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 0.5624 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9896 0.2737 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 -1.0394 1.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7408 -0.6419 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 -1.0963 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 1.8496 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 -1.8930 2.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6531 1.2721 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9215 2.8482 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1190 2.5594 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8923 -2.0946 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1626 -0.8494 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 2.6237 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 2.9881 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 2.0064 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 1.5735 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.7850 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 3.1206 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4244 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 1.8575 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1491 -0.2298 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6569 -0.5823 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1483 1.0552 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9001 -1.2225 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 -1.2033 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6175 -1.4646 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6346 -1.0643 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 2.1354 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5862 1.0640 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1298 -2.7611 2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 3.8535 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6366 3.3375 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5103 -3.6339 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5882 -4.1609 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 2 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 11 2 0 0 0 0 5 17 2 0 0 0 0 5 23 1 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 6 44 1 0 0 0 0 7 23 2 0 0 0 0 7 26 1 0 0 0 0 8 30 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 21 27 2 0 0 0 0 22 26 2 0 0 0 0 22 43 1 0 0 0 0 24 30 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 68640319 > 1 > 1 143 48 70 85 53 6 66 202 201 124 130 169 178 191 179 94 190 198 163 219 182 89 102 120 156 131 220 145 132 133 222 170 146 23 150 67 205 225 199 203 213 55 187 154 141 18 101 157 221 91 65 184 33 69 226 166 59 100 193 142 27 230 161 28 30 140 144 64 61 194 31 216 135 38 95 87 96 228 99 111 158 196 229 210 92 8 127 72 125 46 185 84 168 82 109 218 83 224 68 206 29 93 207 149 209 171 106 136 77 195 37 21 134 153 81 217 114 3 56 76 175 181 20 223 173 215 108 211 197 186 138 122 12 159 58 119 204 40 2 42 110 11 155 104 192 167 63 88 147 105 214 227 174 47 117 43 14 188 212 176 35 78 62 139 128 54 73 180 80 107 103 36 24 90 7 137 165 123 112 60 39 118 86 98 32 13 9 183 162 44 148 172 75 97 51 79 5 208 164 121 15 160 189 113 126 41 45 49 22 57 71 200 116 152 4 115 52 50 129 17 151 74 34 19 16 177 26 10 25 > 41 1 -0.57 11 0.29 12 -0.15 13 0.37 14 -0.33 15 -0.15 16 -0.15 17 0.41 19 0.18 2 -0.57 20 0.1 21 -0.14 22 -0.15 23 0.72 24 0.2 25 -0.15 26 0.16 27 -0.15 28 -0.15 29 -0.15 3 0.3 30 0.57 31 0.15 34 0.15 35 0.15 36 0.27 4 -0.71 43 0.15 44 0.4 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.37 53 0.37 6 -0.6 7 -0.62 8 -0.8 9 0.1 > 7 > 10 1 1 acceptor 1 3 donor 1 4 acceptor 1 6 donor 1 8 donor 4 5 6 7 23 cation 5 3 4 10 11 14 rings 6 20 21 25 27 28 29 rings 6 5 7 17 22 23 26 rings 6 9 10 11 12 15 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 04175E3F00000001 > 113.2785 > 50.879 > 105312 117 17530691995584051411 10554248 39 17095240298846008746 10670039 82 17749106677638179109 11315621 246 18338792420889848103 117089 54 17911235350045401991 11991303 11 16081374106622853003 12166972 35 15769770243921517952 12236239 1 16009039393253210056 13782708 43 17988923396582290822 14251751 18 17775286114125718367 14294032 229 17024024853421598332 14931854 50 18188479199905737829 15183329 4 18411416176730354858 15361156 5 18336555983778840692 16112460 7 12031489034722213426 18608769 82 17894927251883775769 19377110 9 13470695840941017162 19958102 18 18130219454108957295 20775438 99 17260165118745838351 21033650 10 18335985285614266217 21796203 349 13397505878438486475 22122407 14 13767929013615621631 22393880 68 18410000036335781489 23559900 14 18060129951451098441 23569914 2 12399098811592221598 2838139 119 17603304851610093292 392239 28 12175619564415852490 4015057 19 17917435354031317792 439807 62 17274255192836427359 44880568 143 18412548687035874188 4938544 92 10231766578388192803 531348 171 18339642239913671291 6608658 132 18040987411431136445 > 576.65 17.9 2.77 1.84 15.35 0.03 0.11 -1.36 -9.37 -5.02 -0.42 0.13 -1.19 0.55 > 1258.622 > 310.5 > 2 5 10 $$$$