5283173 -OEChem-05042419353D 56 55 0 1 0 0 0 0 0999 V2000 -1.9601 0.8155 2.7101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 -0.5826 2.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 -1.6029 -0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0413 -0.1187 0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 -2.9202 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 -2.5235 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 -1.9173 -1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 -3.4949 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1132 -2.2718 -2.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9406 -3.1221 2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 1.3197 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 1.1186 1.3158 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3483 -1.8029 -2.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 -0.8806 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 1.6223 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 2.4077 -1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7361 1.5579 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 0.5797 -1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7871 0.3569 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 2.3518 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7593 3.6061 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 2.3779 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 3.5740 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6924 -0.4506 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -3.9235 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 -2.9732 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 -2.4532 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 -1.5221 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 -0.9004 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 -1.9031 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 -4.5015 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -3.5467 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9502 -2.9446 -3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8065 -2.1359 2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 -3.8526 3.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 -3.0979 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 2.1728 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 0.4684 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6185 0.2820 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1306 -2.1162 -2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8169 -1.1975 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1940 -1.0655 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 1.3457 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1307 2.2615 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 2.7663 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 1.7597 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 2.5906 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 0.8556 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -0.2754 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 0.6227 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 3.2613 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 4.5406 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 1.4503 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 4.4873 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.9265 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -2.1392 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 55 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 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 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 2 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 20 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 23 2 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 23 54 1 0 0 0 0 M END > 5283173 > 1.4 > 1 105 123 147 141 4 25 120 165 88 10 13 81 138 53 89 148 118 11 152 69 59 162 131 75 52 3 108 71 38 7 66 73 107 70 167 126 125 154 34 42 14 160 63 159 19 29 94 129 74 132 136 77 102 44 142 143 86 61 134 78 139 153 151 146 100 67 91 17 137 133 30 43 150 28 16 116 96 64 114 15 145 130 122 98 83 164 68 135 8 62 45 112 115 9 57 46 109 32 26 90 6 127 117 50 79 24 149 76 166 47 84 92 121 12 58 110 60 23 161 48 37 65 31 95 163 140 113 106 40 103 144 51 119 111 5 20 72 85 128 39 157 158 101 80 21 49 2 18 55 36 56 93 27 156 54 155 41 35 33 124 99 22 82 104 87 97 > 29 1 -0.28 11 0.14 12 0.42 13 -0.29 14 0.28 16 0.14 17 -0.29 18 -0.29 19 0.06 2 -0.4 20 -0.29 21 -0.29 22 -0.15 23 -0.15 24 0.66 3 -0.65 33 0.15 4 -0.57 40 0.15 47 0.15 48 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.5 7 0.14 9 -0.29 > 15 > 6 1 10 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 15 16 19 21 hydrophobe 5 5 6 7 8 9 hydrophobe > 24 > 0 > 1 > 4 > 0 > 0 > 1 > 1 > 00509D6500000001 > 14.4351 > 30.502 > 14251757 17 17831006193471796991 14840074 17 18198065781141647457 15297060 5 17346037749557534091 437795 70 18128552470444253318 44575985 13 17531547442492294358 463206 1 18411700967422116648 > 470.43 8.57 5.14 2.58 6.77 0.31 -1.11 0.31 3.17 1.81 -0.87 -1.75 1.64 -2.8 > 890.953 > 288.2 > 2 5 10 $$$$