6440793 -OEChem-04262415173D 55 55 0 1 0 0 0 0 0999 V2000 0.1104 -2.3091 -2.9598 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 -0.9781 0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9744 -0.0725 1.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -2.5254 -1.6577 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4807 -1.1750 -2.3125 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5461 -2.8384 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5091 -0.1217 -1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 -2.6100 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 1.0448 -2.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -2.1985 1.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -1.9112 1.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 2.1692 -2.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -0.4362 1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1083 -0.1441 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 2.4022 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3532 1.3420 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 3.1278 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8364 1.6454 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 3.0347 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 2.1930 1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 0.7948 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7707 -0.0738 2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 -0.3599 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 -3.1012 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -0.8033 -2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5012 -2.3480 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -3.9134 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2812 0.2129 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 -0.5298 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 -2.8051 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2593 0.9608 -3.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 -2.0511 2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 -2.5497 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8206 -2.1924 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 2.9678 -3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0828 -0.1250 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 0.1786 2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6530 -0.4541 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 -0.7372 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5706 1.4632 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 3.0290 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9423 1.9392 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 1.6483 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 3.7939 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3796 1.3815 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 1.0865 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9885 2.7125 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3413 3.5954 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 2.1223 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 2.7176 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8872 0.8950 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 0.2761 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 -1.0314 2.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2807 0.4264 3.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 -1.1592 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 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 2 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 6440793 > 1.4 > 1 102 42 116 80 94 121 113 34 15 130 17 126 83 74 106 26 127 21 16 93 75 105 134 29 31 122 40 135 8 95 11 79 112 65 118 20 24 4 86 108 97 13 107 55 98 103 27 128 123 137 100 3 99 2 12 138 49 115 71 104 44 132 82 36 68 50 48 52 53 114 67 101 46 33 85 51 133 88 43 18 117 73 58 70 60 57 120 45 96 66 63 7 59 124 81 92 111 28 76 38 41 25 129 47 109 119 62 5 131 77 89 39 84 90 69 110 14 61 30 87 91 10 78 35 22 32 6 72 54 37 136 19 64 125 9 23 56 > 27 1 -0.3 10 -0.29 11 0.14 12 -0.29 15 0.28 17 -0.29 19 -0.29 2 -0.65 20 0.14 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.05 44 0.15 48 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 > 14.6 > 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 10 11 13 14 16 hydrophobe > 23 > 2 > 0 > 3 > 0 > 0 > 1 > 1 > 0062475900000001 > 15.7392 > 35.58 > 10816530 145 17025431378027473896 11112662 9 17632300119969826137 11244481 83 16911457857152837769 11578080 2 17057828234473696313 12156800 1 17342118218031687516 14840074 17 18341613741466092953 19026451 147 17974889187717039995 20465049 17 11887952134138937921 20600515 1 15430043136164054970 25265897 201 17197734745272209580 3027735 51 12180662989988194952 35225 105 17345733270577405668 3524813 1 14431644440493430593 445580 13 18409442566639147913 469060 322 17751896229148333464 > 455.72 6.94 4.07 3.34 6.53 0.64 -2.52 2.05 6.53 0.06 -0.85 -0.95 -0.21 -0.08 > 872.039 > 277.8 > 2 5 10 $$$$