19010743 -OEChem-04252423273D 88 92 0 0 0 0 0 0 0999 V2000 0.8664 -2.9192 -0.6675 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9345 -2.8907 0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 4.1787 5.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 3.1846 3.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1288 0.1217 0.3058 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 0.8275 2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 -1.5941 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 1.2471 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6841 1.6830 3.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6989 -0.9945 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8122 -0.9570 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 2.3988 -3.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4610 0.2419 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 3.4290 -4.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6205 -1.4263 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 -0.5494 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 -0.5860 2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 2.1197 3.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3519 -1.1207 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 1.3717 -2.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 -0.6381 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 -0.7849 -2.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 -2.0618 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 0.6466 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 -2.3433 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1795 2.5183 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 -0.4852 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 0.1757 -3.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9140 -1.9090 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 1.6072 -1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 0.1898 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 3.0145 4.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 -3.2190 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 0.2883 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8201 1.5714 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6169 4.4695 -5.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 2.7546 -5.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 -3.4700 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8016 2.5869 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -2.6542 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1134 1.3902 -1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 -4.5996 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4276 -4.8506 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 -5.4155 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 3.4524 4.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 -1.4678 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7634 1.1437 4.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 2.5739 3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3323 -1.8804 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9836 -0.8629 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 1.8975 -4.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 2.9312 -3.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3212 0.1138 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 3.9535 -3.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6841 -1.2371 2.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 2.6491 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5802 1.2300 3.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 -0.1364 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -1.7072 -2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2302 -2.6743 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0638 0.8429 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9522 3.4221 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7501 0.1285 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -0.0235 -4.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6270 -2.4061 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 2.5351 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9781 -0.7320 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 2.4719 5.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 3.9155 4.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1663 0.4319 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4466 -0.6440 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4390 1.1092 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 1.7082 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7842 1.6422 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3596 2.4121 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 4.0035 -6.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4209 4.9852 -4.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 5.2259 -5.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 2.1291 -5.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 2.1348 -4.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 3.5061 -5.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 3.5441 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 -1.5864 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6122 1.4931 -2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 -5.0599 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 -5.4908 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 -6.4904 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1295 4.4574 4.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 38 1 0 0 0 0 2 25 2 0 0 0 0 3 45 1 0 0 0 0 3 88 1 0 0 0 0 4 45 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 46 1 0 0 0 0 8 26 1 0 0 0 0 9 18 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 17 2 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 53 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 54 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 22 2 0 0 0 0 16 24 1 0 0 0 0 17 55 1 0 0 0 0 18 32 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 27 2 0 0 0 0 19 29 1 0 0 0 0 20 28 2 0 0 0 0 20 30 1 0 0 0 0 21 27 1 0 0 0 0 21 58 1 0 0 0 0 22 28 1 0 0 0 0 22 59 1 0 0 0 0 23 29 2 0 0 0 0 23 60 1 0 0 0 0 24 30 2 0 0 0 0 24 61 1 0 0 0 0 25 33 1 0 0 0 0 26 39 2 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 31 41 2 0 0 0 0 31 67 1 0 0 0 0 32 45 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 40 2 0 0 0 0 33 42 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 38 40 1 0 0 0 0 38 43 2 0 0 0 0 39 41 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 41 84 1 0 0 0 0 42 44 2 0 0 0 0 42 85 1 0 0 0 0 43 44 1 0 0 0 0 43 86 1 0 0 0 0 44 87 1 0 0 0 0 M END > 19010743 > 1.6 > 1 34 44 59 15 17 27 47 19 4 52 20 33 36 32 48 12 13 38 46 9 39 57 18 2 55 43 28 14 3 58 26 23 62 66 16 53 35 11 49 5 30 31 6 21 45 40 25 50 10 29 63 60 7 64 37 61 41 24 8 56 54 22 42 65 51 > 56 1 -0.36 10 -0.24 11 0.14 12 0.14 15 -0.14 16 -0.14 17 -0.15 19 -0.14 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.57 26 -0.11 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.18 32 0.06 33 0.09 38 0.08 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.66 5 0.33 55 0.15 58 0.15 59 0.15 6 -0.18 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 0.57 8 -0.2 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.5 9 0.18 > 14 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 13 34 35 hydrophobe 3 14 36 37 hydrophobe 3 3 4 45 anion 5 5 6 8 10 17 rings 6 15 19 21 23 27 29 rings 6 16 20 22 24 28 30 rings 6 33 38 40 42 43 44 rings 6 5 8 26 31 39 41 rings > 45 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 012214B700000001 > 117.5324 > 66.131 > 10032420 55 17984958454768546801 11434127 23 17917716747245231026 12202916 173 17386003902622052133 12422481 6 17896047559322017470 13560911 43 17751656561684793895 14068700 675 18193550297509418823 14856354 85 17418088854205625534 16114785 44 18044352981519962230 21033648 29 18266191547379261491 21795232 40 18409725132316109677 3493558 16 18196382626634540242 550186 7 17346052073478954490 > 897.62 13.23 6.53 5.57 30.07 1.6 -5.38 1.12 -4.58 -5.16 6.43 -1.02 -10.78 0.26 > 1931.809 > 493.8 > 2 5 10 $$$$