56661229 -OEChem-04252417073D 57 56 0 1 0 0 0 0 0999 V2000 3.2029 -3.2585 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3982 -1.6052 0.2686 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4335 0.8086 -1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 2.6964 0.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 3.5882 -1.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 -1.5904 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 -1.8402 0.1715 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4490 -1.9505 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 -1.7543 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2367 -1.1799 -0.4476 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1035 -2.1299 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4067 -1.8653 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 0.3605 -0.5398 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6593 -2.1873 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9630 -1.8548 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0096 1.0887 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 2.4862 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 1.9808 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5479 2.1835 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1734 -2.1243 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 2.7365 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 2.4381 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 2.9730 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.5359 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -2.1761 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 -1.5409 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 -1.3330 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 -2.9957 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 -2.3566 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 -0.7055 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -1.5707 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0531 -3.1904 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 -1.5591 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4169 -2.4575 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 -0.8102 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 0.6368 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6514 -3.2513 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6201 -1.6247 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0386 -2.4510 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9635 -0.7997 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 0.8646 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 -3.5452 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 -2.5775 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 2.0891 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0525 3.5733 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 2.4080 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 1.0995 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4744 2.6086 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3617 1.7665 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1416 -1.5143 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0950 -1.8830 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2175 -3.1778 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 2.3082 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 3.8210 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 2.8893 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 1.3540 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0527 3.0421 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 42 1 0 0 0 0 2 10 1 0 0 0 0 2 43 1 0 0 0 0 3 13 1 0 0 0 0 3 49 1 0 0 0 0 4 23 1 0 0 0 0 4 57 1 0 0 0 0 5 23 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 M END > 56661229 > 1.6 > 1 33 71 20 55 17 92 49 48 93 67 18 100 62 64 83 43 8 39 38 69 51 11 30 103 29 32 36 52 53 68 89 78 6 34 85 26 4 12 88 41 90 63 14 70 61 66 13 104 44 3 96 81 21 16 79 46 75 7 84 10 24 31 76 45 77 28 60 74 59 72 5 97 50 9 47 94 22 56 73 87 37 25 101 54 91 82 42 80 98 23 27 95 19 99 102 86 15 57 58 65 35 2 40 > 19 1 -0.68 10 0.28 13 0.42 16 -0.29 17 0.14 18 -0.29 2 -0.68 22 0.06 23 0.66 3 -0.68 4 -0.65 41 0.15 42 0.4 43 0.4 46 0.15 49 0.4 5 -0.57 57 0.5 7 0.28 > 15 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 23 anion 5 17 18 19 21 22 hydrophobe > 23 > 0 > 3 > 1 > 0 > 0 > 1 > 1 > 036094ED00000001 > 16.7432 > 55.898 > 10688039 33 18261392290845507197 1100329 8 18050281462544696490 13402501 40 18339921623356995989 14464042 87 17988372562884488995 14681490 219 18339073912909011287 15968369 153 18058709378528637433 21360443 126 18261665979400490581 221357 26 18341897419755842278 3014063 31 18340204193022865923 3052486 1 18336817629170451448 338550 245 18335708251533752629 484989 97 18340491071469602030 5047190 48 17404848740873729752 59520647 119 18336826382952753597 59755656 215 18337951298462181151 > 443.98 13.83 5.1 0.92 12.45 3.25 0.06 -8 0.03 3.22 0.19 -0.2 0.35 1.02 > 830.086 > 276.5 > 2 5 10 $$$$