70422115 -OEChem-05052408223D 59 59 0 1 0 0 0 0 0999 V2000 4.3204 -2.6384 1.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 -4.1877 -0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3722 2.6829 -0.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2083 -0.4174 0.6786 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0910 0.4386 -1.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -1.9253 0.1694 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0153 -1.3791 -0.3556 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9980 -2.5338 -0.1093 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2210 -3.7776 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 -1.2790 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8009 -3.3951 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 -1.5624 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 -0.0895 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0388 -0.9406 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6616 1.0379 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 -1.1877 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 2.3327 0.2252 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1307 3.4936 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6031 -0.5687 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 3.2149 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8677 -0.8006 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 4.3387 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7254 4.0962 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0861 -0.1862 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 5.2337 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6324 -1.8486 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9329 -1.2461 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 -2.4148 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5164 -4.6753 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 -3.9312 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 -1.6367 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6002 -0.1926 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7172 -1.1547 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 -2.6396 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5364 -0.0737 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1357 -1.3425 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8861 0.1412 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9144 -3.4013 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 1.0334 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5003 -2.2703 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2364 -0.8011 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 2.2317 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1822 3.7169 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4872 4.4015 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4448 0.5100 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7426 -0.9791 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 2.2905 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 3.0587 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 5.2829 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 4.4593 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7486 -0.3542 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0444 -1.8761 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9869 1.9711 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 3.9952 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 3.1555 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 6.1841 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 5.3391 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6648 5.0413 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0038 -0.0238 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 38 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 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 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 3 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 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 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > 70422115 > 1.2 > 2 24 71 140 126 20 64 67 152 159 34 73 117 53 151 136 52 144 90 75 46 100 40 109 114 104 108 31 147 101 137 29 111 124 10 61 86 3 132 153 110 35 95 148 123 17 129 79 14 49 41 15 66 102 135 63 158 145 26 127 9 142 155 89 72 93 143 6 130 18 133 106 23 45 156 146 120 96 62 65 91 81 57 19 113 141 122 84 131 43 88 149 39 87 54 30 56 36 13 139 68 42 98 154 50 82 48 118 157 116 7 107 28 94 105 44 150 32 21 134 8 74 85 77 125 1 27 38 25 58 33 83 51 97 103 47 128 55 37 22 16 78 115 99 138 76 92 59 112 4 70 11 60 69 12 121 119 80 5 > 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 > 13.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings > 25 > 3 > 1 > 0 > 1 > 0 > 1 > 3 > 04328E6300000002 > 20.8824 > 66.031 > 10411042 1 18122909716551825718 10675989 125 18268152135251582720 11273773 38 18047196529275896620 12925494 130 18122624118305193075 13878862 14 18263343885303815183 14117953 113 18412826919554089876 14415360 78 17762319706401483333 14790565 3 17691128557606493191 15475509 84 18264202522127644124 15483637 11 18122063096486931205 19427546 62 18410576222978209731 21344244 78 18044354055853571626 373842 8 18339638950185273201 397830 11 18115600369682627579 44555599 121 18129388116735259185 > 485.14 15.03 7.39 0.79 38.89 7.66 -0.03 -2.78 -0.36 -7.57 0.13 0.16 -0.17 0.14 > 944.414 > 293.1 > 2 5 10 $$$$