60207685 -OEChem-05042414253D 54 55 0 0 0 0 0 0 0999 V2000 2.5541 -1.6232 -1.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 1.4948 -1.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 1.0806 2.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 2.3260 1.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 -1.8092 0.3364 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 -2.2694 2.4453 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 1.3885 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 1.4862 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 0.3350 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 2.5680 1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 -1.0662 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6169 -1.5376 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 1.5907 1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 1.4082 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -2.2659 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 1.3673 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9058 1.2783 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -2.4909 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0821 -2.4912 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 1.1965 -1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0443 1.1076 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -2.9413 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 1.0668 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 -2.9415 -1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 -3.1665 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 2.0886 -2.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 2.8197 -2.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 1.1462 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 2.3597 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 0.5343 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 1.7069 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 0.3354 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 0.6028 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 3.5446 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 2.6297 2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -1.7807 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -1.1389 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 2.7402 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 -1.6738 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0154 1.3114 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 -2.3436 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 1.1262 -2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0187 1.0052 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8172 0.9260 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6243 -3.1194 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 -3.1164 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2834 -3.5158 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 1.3049 -3.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 2.8277 -2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9398 -2.4341 3.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 -1.9202 2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 3.5688 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 2.1223 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 3.3184 -3.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 13 2 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 6 18 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 19 24 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 60207685 > 1.2 > 5 29 65 36 14 94 103 39 68 93 44 2 112 21 19 92 98 125 45 67 4 26 62 1 109 33 129 58 75 79 41 115 43 113 118 20 16 31 12 100 122 61 70 72 69 76 34 102 40 55 99 128 83 25 127 74 105 90 84 63 97 82 47 23 8 114 3 95 24 32 121 91 13 108 126 111 38 81 59 101 53 60 80 7 35 56 42 50 49 85 88 18 110 22 73 27 123 28 37 124 96 89 106 71 51 6 116 30 10 17 66 104 78 57 48 120 86 11 77 46 107 117 64 54 119 52 15 9 87 > 35 1 -0.57 10 0.3 11 0.06 12 0.57 13 0.54 14 0.09 15 0.12 16 0.08 17 -0.15 18 0.1 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 3 -0.57 38 0.37 39 0.37 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.55 50 0.4 51 0.4 6 -0.9 > 12 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 4 7 8 9 11 hydrophobe 6 14 16 17 20 21 23 rings 6 15 18 19 22 24 25 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0396B24500000005 > 77.3965 > 50.748 > 10064457 181 18341896294158009909 10119406 146 17405736691952284942 104564 63 18050849119745091066 12156800 1 17125134979789118091 12422481 6 18194706953956071723 14787075 74 18130781240284002997 17357779 13 17980187909827688062 17492 54 18338792317298611543 19930381 70 17914622652641824631 20691752 17 17969199223100022591 20764821 26 18057318594449205208 23419403 2 18265920036826528171 238 59 17758925187656621709 3052486 1 17896302774725761447 35225 105 18272662276245286500 3524813 1 18263926549035597334 469060 322 17968103069899613642 5845 1 15186494567618738209 81228 2 17972298870864020890 > 523.1 5.9 4.45 2.49 2.19 2.4 0.37 -1.18 0.1 -1.2 0.64 0.02 -1.35 0.42 > 1084.803 > 296.2 > 2 5 10 $$$$