24979313 -OEChem-05042407593D 62 64 0 1 0 0 0 0 0999 V2000 -1.7332 -2.9662 0.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5505 -3.1005 0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 0.1133 -2.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 4.1333 -1.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6853 -4.2082 0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 -0.8115 0.2386 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 2.5587 0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 2.1262 -1.8883 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 0.8755 1.8748 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 -0.9015 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 -1.1182 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7460 -1.2504 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 -1.6685 0.2939 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1642 -1.8666 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 0.4521 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 -1.9800 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 -1.1269 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 1.2828 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 3.4537 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 0.0245 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8668 -1.5230 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 -2.0364 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 0.8596 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 3.0900 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 3.0218 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0581 -3.2109 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 0.0834 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 4.0395 1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8472 -1.8012 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0501 0.3517 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0850 -0.5853 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 3.6893 1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 -1.7345 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 0.0099 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 -0.2814 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 -2.0151 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7113 -2.0921 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 -1.0906 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -2.7886 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -1.0557 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 3.4678 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 4.4822 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0748 -0.0135 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3835 0.1482 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9844 0.9158 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8283 -1.6438 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6668 -2.4422 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9632 -0.7025 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9695 2.0644 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 3.1196 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 0.8059 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 2.4374 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 5.0717 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 3.9921 2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6423 -2.5271 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 -0.0299 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 1.4854 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 1.2942 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0776 -0.3589 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3140 2.6716 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7173 4.3779 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5068 3.7592 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 16 2 0 0 0 0 3 23 2 0 0 0 0 4 25 2 0 0 0 0 5 26 2 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 8 52 1 0 0 0 0 9 18 1 0 0 0 0 9 56 1 0 0 0 0 9 57 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 17 22 1 0 0 0 0 17 27 2 0 0 0 0 19 24 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 22 29 2 0 0 0 0 24 28 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 32 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 24979313 > 1.4 > 1 102 64 72 97 87 10 101 118 43 25 2 117 116 67 76 28 60 39 51 82 109 56 62 115 85 75 59 47 33 113 107 16 104 44 4 89 23 79 48 105 80 31 98 96 78 24 120 53 55 110 95 42 58 94 61 14 108 3 65 68 99 50 29 46 73 18 9 49 8 100 69 112 119 70 57 15 83 71 103 45 37 93 92 21 7 19 91 90 5 84 26 88 32 13 38 12 111 35 36 52 41 22 66 6 54 30 74 86 63 20 34 17 106 11 77 81 27 114 40 > 32 1 -0.43 10 0.3 13 0.42 14 0.06 15 0.12 16 0.57 17 -0.14 18 0.21 19 0.3 2 -0.57 22 0.09 23 0.62 25 0.69 26 0.63 27 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.57 5 -0.57 51 0.15 52 0.37 55 0.15 56 0.4 57 0.4 58 0.15 59 0.15 6 -0.47 7 -0.47 8 -0.49 9 -0.9 > 10.4 > 12 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 1 9 donor 3 12 20 21 hydrophobe 5 1 13 17 22 26 rings 6 17 22 27 29 30 31 rings 6 7 8 15 18 23 25 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 017D277100000001 > 94.5722 > 60.986 > 11115154 58 17772722002235210589 11513181 2 17772746074435310247 11646440 116 18411982476895748523 12166972 35 18335976575288662103 12403259 226 18047467005036248287 12788726 201 18271257100284988948 13009979 54 18337116760077142722 13140716 1 18268149928043671491 14004853 49 17690302416442136060 140371 6 18410296904016403350 14068700 675 18342164596527604325 14114211 68 17176326222775933045 14866123 147 17474382479005601579 14955137 171 18339921640495368762 15238133 3 18408324380356399919 20642791 13 18271804566954699967 21033648 29 18058709425356845898 21236236 1 18201152140461415976 23559900 14 18116419535403559223 238 59 17337574005805333599 24893992 56 18408316697772899375 27425 322 15550815529511379041 350125 39 18116151267171845239 469060 322 17969218941669639436 46939830 39 17748823007854177140 > 609.27 11.08 5.53 1.71 12.81 3.31 -0.32 -6.13 1.02 -6.51 1.84 -0.15 1.39 -1.77 > 1284.059 > 340.5 > 2 5 10 $$$$