56603739 -OEChem-04192423423D 51 51 0 1 0 0 0 0 0999 V2000 3.2578 0.2797 -1.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 3.4161 -2.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 4.2102 -1.1623 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 -1.9355 0.7660 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4955 -1.5879 1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 -1.2638 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 -1.4262 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 -0.4226 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 -2.3082 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 -0.5821 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 -0.1271 2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7266 -1.2422 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9015 -1.3500 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 -3.1033 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0362 -0.4630 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 2.0087 2.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 0.5444 2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -2.1660 -0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 -2.2491 -1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 2.8364 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 2.7561 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9349 0.6243 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 3.5510 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 -3.0229 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 -2.0881 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9252 -2.0146 2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 -1.7252 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 -1.8313 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 -3.0092 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -0.0954 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 -0.5379 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 -1.7191 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 0.4283 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7935 -0.7810 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3055 -3.6567 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6862 -3.8535 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8518 -1.1470 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2932 -0.0034 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 2.4265 2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7072 2.1234 3.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 0.0143 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 -2.7959 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 -1.6674 -2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5651 2.5056 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 3.8839 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 1.7162 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 3.1313 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1498 1.3446 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7066 0.1963 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 1.1673 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2092 3.9147 -3.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 23 1 0 0 0 0 2 51 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 7 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 10 2 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 3 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 56603739 > 1.2 > 1 49 13 114 117 94 135 16 29 64 134 48 17 42 116 141 95 2 120 40 46 6 20 47 96 81 75 28 70 60 80 26 129 78 123 36 3 71 23 58 25 98 77 38 115 131 127 108 54 86 97 99 5 32 105 31 107 126 122 130 102 50 124 93 83 43 110 103 15 101 138 51 100 139 41 112 104 140 11 89 52 22 128 84 111 30 109 67 10 12 57 121 8 92 136 59 106 7 74 85 88 39 37 87 62 56 69 76 27 125 53 18 63 9 4 66 132 133 65 34 91 137 55 82 19 118 72 44 79 113 33 61 14 68 90 45 35 21 73 24 119 > 26 1 -0.57 10 -0.14 11 -0.29 13 -0.15 14 0.14 16 0.14 17 -0.29 18 -0.15 19 -0.29 2 -0.65 21 0.06 23 0.66 27 0.15 3 -0.57 30 0.15 33 0.15 34 0.15 4 0.28 41 0.15 42 0.15 43 0.15 5 0.14 51 0.5 6 -0.12 7 -0.29 8 0.54 > 11.2 > 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 16 17 20 21 hydrophobe 5 4 6 7 8 10 rings 5 9 12 14 15 19 hydrophobe > 23 > 0 > 1 > 2 > 1 > 0 > 1 > 46 > 035FB45B00000001 > 15.7723 > 40.655 > 11421498 54 18187919547743674466 12422481 6 17842808248711240568 14251757 17 16122500389935084241 144659 39 17244992528323898989 15210252 30 18341345468976165886 17357779 13 16415488146404461042 18336668 15 18272370931470360337 18769570 83 18340764961639608698 20600515 1 18131071558176610214 21304303 64 18116431647200576348 22121540 332 16271636901701858464 35225 105 17541901370868955267 4409770 3 17981865480845506259 4918855 1 17405466615385565555 5283178 26 18130497553583848301 6786 2 9241080097249444026 > 455.72 7.53 4.8 2.42 6.57 4.96 -0.42 -4.71 -0.83 2.18 2.54 -0.77 1.38 -1.34 > 902.036 > 270.1 > 2 5 10 $$$$