69846630 -OEChem-04272401163D 62 65 0 0 0 0 0 0 0999 V2000 -2.7243 -1.7856 -1.7064 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 -3.4135 -1.7531 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 1.3189 0.0920 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.9271 -0.7190 1.5568 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2439 1.0734 2.5806 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0865 1.2209 0.5878 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4498 -0.4378 1.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2467 -1.2548 3.6511 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9463 0.4583 2.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0787 0.5648 -0.8454 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 -1.2228 -2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 0.0397 -1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 -2.0686 -2.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6693 -1.1191 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 -0.3101 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7048 -2.5162 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7759 -0.3778 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 -1.8191 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3696 -0.1167 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 -1.1162 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 0.8613 -1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 -2.5133 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -1.8133 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8225 1.1710 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1846 -1.2176 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8880 -1.3068 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9054 0.2569 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0905 1.3578 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4525 -1.0309 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 2.3691 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2613 0.4564 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -1.1998 2.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 2.6101 -1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0449 2.9478 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 3.4297 -2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 3.7675 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 4.0083 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5378 -0.5528 2.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 -2.5500 -3.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -1.4836 -3.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3712 0.1647 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2026 0.3918 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 -1.8226 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 0.3470 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 1.7758 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -3.0478 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 -1.8123 2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 2.0449 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 -2.2460 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5158 -2.0421 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6798 -0.7280 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3316 -1.8525 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4352 2.3648 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0701 -1.9014 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 -1.2224 3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 -2.2171 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 2.2001 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 2.7697 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8599 3.6167 -3.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7303 4.2171 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 4.6456 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1258 -0.8536 3.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 21 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 31 1 0 0 0 0 7 20 1 0 0 0 0 7 32 1 0 0 0 0 8 38 1 0 0 0 0 8 62 1 0 0 0 0 9 38 2 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 21 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 26 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 32 38 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 34 36 2 0 0 0 0 34 58 1 0 0 0 0 35 37 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 M END > 69846630 > 1.2 > 2 26 7 42 60 10 40 37 3 30 1 49 33 12 46 27 22 54 55 16 39 48 44 23 45 29 4 17 24 31 53 13 15 18 52 32 47 21 41 38 8 59 25 5 50 35 14 36 43 6 28 34 51 63 56 11 9 61 20 62 19 58 57 > 50 1 -0.08 10 -0.57 11 -0.14 12 0.05 13 0.41 14 -0.14 15 0.33 16 0.1 17 0.14 18 -0.15 19 0.05 2 -0.33 20 0.08 21 0.41 22 -0.15 23 -0.15 24 -0.15 25 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.33 30 0.1 31 1.16 32 0.34 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.66 4 -0.34 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.5 7 -0.36 8 -0.65 9 -0.57 > 12 > 10 1 10 acceptor 1 26 hydrophobe 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 38 anion 5 1 10 11 12 15 rings 6 14 16 18 20 22 23 rings 6 19 24 25 27 28 29 rings 6 30 33 34 35 36 37 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0429C66600000002 > 87.0354 > 50.81 > 13782708 43 16081638981550716898 14955137 171 18270408196030814214 15475509 35 17240479186971443523 15840311 113 17203608159782355395 19315092 285 16153983514132949234 20554085 129 16773799216188011037 20721686 146 15554153874926536664 21033648 29 17775558745475194238 21421861 104 18410284844344517340 3178227 256 18260543425098532922 3388396 114 9943253713600080826 3411729 13 18339090383850038221 392239 28 18114168761522723930 394071 54 18340779156706878207 4112364 45 18271805756724347129 5104073 3 18335706108904013603 5718773 13 14201396041049276019 5951187 136 16773231920065777464 > 749.16 21.67 4.03 2.83 44.94 2.62 -1.51 5.75 -19.58 -6.1 2.02 -4.36 -0.89 -3.3 > 1574.56 > 429 > 2 5 10 $$$$