10882273 -OEChem-03292408533D 56 56 0 1 0 0 0 0 0999 V2000 -2.5813 1.9987 -0.5783 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8361 -0.0063 -0.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8543 -1.7954 1.7378 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 -0.9144 -0.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 1.3071 0.5869 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5988 1.6519 0.4062 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5503 -0.0857 0.3269 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9972 2.8080 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 -0.9547 1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 3.5253 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 3.2587 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 -2.1099 1.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 2.2092 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 -2.8040 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8298 1.1724 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 -2.4942 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 -1.7454 -2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 -2.9444 -1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 -0.6900 -2.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 0.1062 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -2.5561 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 0.4737 -3.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 1.4853 -3.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 -0.8959 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6478 1.8644 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 0.8637 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 -0.5384 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 3.5581 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 2.4968 2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 -0.5989 2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 4.3015 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 -0.9150 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 3.8349 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 -2.6055 2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 1.6638 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 2.7204 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 -2.6213 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1349 -3.8823 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 1.6877 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 0.6812 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 -2.2322 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 -2.1282 -3.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2737 -1.2582 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 -3.6902 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 -3.4455 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0001 -0.2915 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 -1.1712 -2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 0.5935 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 -0.4452 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 -2.3158 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 0.9726 -2.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 0.0951 -4.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 1.9038 -2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 1.0229 -4.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 2.3102 -4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4143 -2.4472 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 32 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 6 8 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 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 10882273 > 1.4 > 1 191 47 132 21 157 134 136 90 19 168 196 133 163 104 159 10 20 188 29 112 3 175 199 204 37 208 6 27 80 206 123 73 178 13 198 67 48 129 5 193 8 195 141 152 138 34 70 166 146 30 82 87 209 42 182 207 100 212 75 179 177 99 210 148 131 201 2 194 96 17 170 4 137 72 23 192 109 95 52 147 49 145 66 76 54 74 200 128 71 105 26 124 185 135 176 108 53 43 139 45 150 91 130 140 120 167 144 93 58 35 173 7 202 40 92 36 107 56 169 110 116 16 161 79 180 78 172 197 12 89 127 81 68 69 62 84 126 162 106 165 153 142 63 117 101 121 149 181 55 160 9 41 111 88 94 211 154 33 24 122 11 156 57 97 85 50 158 143 46 86 59 119 83 164 186 32 115 187 184 77 60 39 151 183 51 28 102 155 203 14 15 190 25 125 64 213 114 18 118 205 189 113 174 171 31 22 44 98 61 65 38 103 > 29 1 -0.3 10 -0.29 11 -0.29 12 -0.29 13 0.14 14 0.28 16 -0.29 18 0.14 2 -0.68 20 0.06 21 -0.29 24 0.66 25 0.1 26 0.1 3 -0.65 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 4 -0.57 41 0.15 5 -0.05 50 0.15 56 0.5 6 -0.05 7 0.51 8 0.23 9 -0.29 > 14.6 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 11 13 15 20 hydrophobe 5 17 18 19 21 22 hydrophobe > 24 > 2 > 1 > 3 > 0 > 0 > 1 > 1 > 00A60CE100000001 > 15.6532 > 45.731 > 12467345 10 17751663141363039100 12633257 1 18340781393957357387 14251764 3 17703800180261313622 15721738 202 15867755605757357330 17921350 177 17841450415996332116 20397935 3 18193305020173323212 238918 7 17914888752105348042 3493558 16 17547613325507831542 35225 105 18410570712618552228 > 470.43 7.21 4.47 3.04 1.71 1.25 -3.93 -2.13 4.72 0.12 0.89 1.68 -0.45 0.02 > 900.269 > 286.9 > 2 5 10 $$$$