6438758 -OEChem-04252404083D 54 53 0 1 0 0 0 0 0999 V2000 2.2332 -3.5503 -0.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 -4.1898 0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3960 -0.4987 0.9422 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2732 0.6188 -0.6878 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1203 -1.7845 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 -0.9785 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -1.4290 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 -1.3987 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -2.1495 -0.2094 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8090 -0.5742 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 -0.9610 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -1.6825 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 2.9104 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3431 3.0163 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 2.8109 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 3.1819 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 -0.7036 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 0.0884 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1840 2.6335 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2838 -0.1920 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8574 1.4778 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 3.3544 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -2.8537 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 -1.6222 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 -1.1280 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 0.0894 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -1.6463 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 -0.3454 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4271 -1.2723 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 -2.4631 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -1.9698 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6047 0.4913 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9762 -0.7056 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2765 -2.0279 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9259 -0.7653 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 -2.1908 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 3.7860 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 2.0340 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 3.8727 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 2.1230 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 1.9970 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 3.7231 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 4.0518 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 2.3060 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 -0.4977 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -0.4079 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2498 0.1168 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7453 3.5547 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 1.5474 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 4.2621 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.4331 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 2.5029 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 -4.4407 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1789 0.0058 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 53 1 0 0 0 0 3 20 1 0 0 0 0 3 54 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 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 10 33 1 0 0 0 0 11 20 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 17 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 37 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 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 M END > 6438758 > 1.2 > 1 19 13 54 86 36 18 127 129 97 43 108 67 111 78 47 80 38 70 20 131 37 5 51 130 69 8 48 40 3 14 93 39 11 41 100 112 92 31 56 132 49 64 65 109 82 106 63 29 121 88 15 26 105 21 124 2 107 61 44 55 89 34 94 22 68 98 62 6 133 113 32 33 117 42 30 91 110 126 53 96 28 27 17 81 72 84 85 16 45 12 99 35 60 104 50 52 87 4 115 73 10 101 123 90 122 120 76 24 74 103 23 102 114 25 57 58 77 116 75 95 79 66 59 9 125 119 7 46 128 71 118 83 > 19 1 -0.28 11 0.06 12 -0.29 15 0.14 17 -0.29 18 0.28 19 -0.29 2 -0.4 20 0.66 21 -0.29 3 -0.65 36 0.15 4 -0.57 45 0.15 48 0.15 49 0.15 53 0.4 54 0.5 9 0.42 > 15 > 7 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 3 5 6 7 hydrophobe 3 8 10 11 hydrophobe 5 13 14 15 16 19 hydrophobe > 22 > 1 > 0 > 2 > 0 > 0 > 1 > 1 > 00623F6600000001 > 8.4538 > 35.58 > 10688039 33 18113899346893152716 12717326 135 16372665390729963021 13075007 39 17825121538789294257 13402501 40 18408881854015729620 14178342 30 16683146974081761632 16760501 71 18339645654613183723 17810953 82 18269557298558573192 20429552 37 18409730690341348925 3014063 31 18411138021837548316 59755656 215 18410574002373999197 > 429.27 14.13 5.15 0.99 25.99 0.7 0.02 -1.21 -3.41 -5.45 0.46 -0.12 0.3 1.87 > 799.057 > 267.7 > 2 5 10 $$$$