54654640 -OEChem-05032421463D 81 86 0 1 0 0 0 0 0999 V2000 -6.4648 -3.3980 -2.0318 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 -0.7198 -0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 -2.0640 2.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 -5.4380 0.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 2.5071 0.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3851 -0.6890 0.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 -3.9278 -0.0617 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 3.0829 -1.2515 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 -2.5387 0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4764 -2.1899 -0.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -2.5628 -0.5526 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5685 -1.7328 0.5313 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6456 -2.5630 -1.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -1.1386 -2.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -0.1185 -1.2105 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6219 -1.0801 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7449 1.0962 -1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 -4.2893 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -4.9620 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 -3.2342 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4208 2.2895 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5876 -2.1609 1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -3.3653 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6034 -1.2220 1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 -2.4139 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 -1.3456 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9346 4.2872 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 4.2078 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9502 3.2032 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 5.1384 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 -1.6976 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 3.1290 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2245 5.0641 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2839 4.0595 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 3.9830 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7813 -1.6486 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2589 4.6664 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 3.2262 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7538 -2.2773 -1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0937 -0.4831 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 4.5929 1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 3.1527 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 3.8361 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0389 -1.7405 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3789 0.0538 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3515 -0.5748 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 -2.0648 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2349 -2.3996 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 -3.1469 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 -3.0408 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 -1.1270 -2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 -0.8531 -3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 0.2099 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 -0.2876 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -0.5710 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 0.8757 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6075 1.3816 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 -5.2404 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 -5.8575 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4829 -4.5807 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 -4.2046 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 -0.3960 2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 2.8222 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 -0.5754 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 5.1074 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 4.4915 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 -3.3428 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 2.4738 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9773 5.9267 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 2.3396 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 5.7975 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3267 -3.0397 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 5.2608 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1103 2.6862 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3992 0.0631 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0606 5.1246 2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 2.5622 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5162 3.7776 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7959 -2.2301 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6230 0.9619 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3520 -0.1568 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 18 2 0 0 0 0 5 21 2 0 0 0 0 6 31 2 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 8 27 1 0 0 0 0 8 63 1 0 0 0 0 9 25 1 0 0 0 0 9 31 1 0 0 0 0 9 67 1 0 0 0 0 10 31 1 0 0 0 0 10 36 1 0 0 0 0 10 72 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 47 1 0 0 0 0 12 16 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 17 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 21 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 20 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 61 1 0 0 0 0 24 26 2 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 68 1 0 0 0 0 30 33 2 0 0 0 0 30 69 1 0 0 0 0 32 34 2 0 0 0 0 32 70 1 0 0 0 0 33 34 1 0 0 0 0 33 71 1 0 0 0 0 34 35 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 2 0 0 0 0 37 41 1 0 0 0 0 37 73 1 0 0 0 0 38 42 2 0 0 0 0 38 74 1 0 0 0 0 39 44 2 0 0 0 0 40 45 1 0 0 0 0 40 75 1 0 0 0 0 41 43 2 0 0 0 0 41 76 1 0 0 0 0 42 43 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 44 46 1 0 0 0 0 44 79 1 0 0 0 0 45 46 2 0 0 0 0 45 80 1 0 0 0 0 46 81 1 0 0 0 0 M END > 54654640 > 1.2 > 10 36 179 21 230 84 88 234 260 136 253 51 165 232 226 225 268 272 185 213 129 243 180 66 89 201 142 235 267 169 127 269 83 147 206 245 224 261 160 27 101 238 145 143 198 172 250 203 212 109 191 259 159 240 79 3 56 247 170 276 99 82 236 251 67 177 60 140 205 244 249 195 31 167 231 265 218 164 241 207 104 144 215 188 266 96 270 14 91 122 216 158 23 275 168 193 59 278 200 110 254 42 252 219 228 40 149 123 209 29 173 118 151 274 98 181 273 264 277 257 93 125 220 106 35 239 256 124 45 217 97 13 229 132 126 16 163 58 258 121 128 38 182 61 102 117 197 221 204 183 194 154 48 211 95 72 208 103 175 115 227 137 192 202 271 263 92 214 150 46 184 8 223 174 166 242 134 57 190 70 146 186 262 107 156 189 187 81 85 33 152 6 7 90 111 76 248 19 178 199 74 41 171 233 108 141 155 55 32 39 68 9 30 162 131 133 161 4 80 28 100 94 43 37 63 210 15 65 222 44 246 64 87 255 77 34 50 114 62 176 1 71 26 5 130 237 138 157 112 119 54 12 153 113 24 116 18 49 86 135 75 78 105 148 47 52 22 73 196 20 25 139 2 120 69 11 53 17 > 61 1 -0.19 10 -0.55 11 0.3 12 0.28 15 0.28 16 0.28 17 0.06 18 0.54 19 0.3 2 -0.56 20 0.09 21 0.57 22 0.08 23 -0.15 24 -0.15 25 0.12 26 -0.15 27 0.44 28 -0.14 29 -0.15 3 -0.36 30 -0.15 31 0.69 32 -0.15 33 -0.15 36 0.12 37 -0.15 38 -0.15 39 0.19 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 5 -0.57 6 -0.57 61 0.15 62 0.15 63 0.37 64 0.15 67 0.37 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.37 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.73 80 0.15 81 0.15 9 -0.55 > 11.4 > 13 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 2 11 12 13 14 15 rings 6 20 22 23 24 25 26 rings 6 28 29 30 32 33 34 rings 6 35 37 38 41 42 43 rings 6 36 39 40 44 45 46 rings > 46 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 0341F6B00000000A > 156.2866 > 66.024 > 10079526 769 18340778100034153505 10290309 65 17471305418753589905 10483366 6 18263924504547346760 10675989 125 18336548308808919266 11828042 226 18264210400052934411 13617811 41 18410567384172566771 14117953 113 18338802329706005780 14143925 63 18338812155657925284 15082195 135 18263918856791628107 15160629 131 18272361032166991631 15320467 1 18337679723205908544 15351339 4 18335134310579712072 15406563 47 17900260011521703952 15467298 65 18412829058326795773 15781502 589 18343303647798712710 17627616 140 18336825399141128393 20764821 26 18334304137047484504 21133410 38 18198646451945821552 24983565 74 18269276772838090149 4066623 53 18411983551428518726 5047190 2 18410302376063455073 50677037 204 18122896539116641625 57676310 18 18339924823345599745 6700243 42 17701275632902869455 > 890.11 18.01 9.85 1.72 27.29 6.8 0.04 -9.78 9.26 -3.58 -0.49 -0.59 -0.56 -4.33 > 1940.043 > 480.6 > 2 5 10 $$$$