59385584 -OEChem-03282418423D 59 58 0 1 0 0 0 0 0999 V2000 2.4551 -1.1377 -2.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0066 -3.3756 -1.6961 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 1.3839 1.7819 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 -1.6252 -2.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7443 0.0424 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 -0.1952 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -0.2802 -1.2038 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4233 0.6034 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6201 -2.5744 -0.5799 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0345 1.0806 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 -3.4968 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 -3.9665 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 1.6378 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8067 -1.7358 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9012 0.6193 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -3.7058 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 -2.9248 2.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 2.9398 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1938 2.8581 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 -0.3953 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5181 3.5129 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9861 2.7136 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 3.6899 1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9633 0.3977 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5772 3.6218 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0453 1.7370 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 -1.4247 2.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 0.2325 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 -1.2165 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7472 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 0.1496 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 1.6409 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 -1.9302 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 1.6328 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -4.3881 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3118 -2.9770 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5124 -4.5488 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 1.0777 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6942 -2.2701 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2165 -4.0820 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 -3.3488 3.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 -3.1022 3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9287 3.4807 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 2.7606 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 1.8432 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 0.1147 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 4.5023 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4261 3.3461 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1452 2.2246 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1251 4.3940 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8419 -0.1496 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 -3.8639 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3388 4.2737 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9920 2.1783 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 -1.2159 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2653 -0.9669 3.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 -0.9446 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1474 1.4131 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 -2.4878 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 52 1 0 0 0 0 3 15 1 0 0 0 0 3 58 1 0 0 0 0 4 59 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 2 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 14 20 2 0 0 0 0 14 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 27 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 59385584 > 1.4 > 3 80 99 147 205 10 210 35 203 153 78 145 171 24 122 134 194 172 50 1 105 211 169 6 142 207 17 176 195 163 100 113 217 33 191 40 54 143 137 59 198 74 106 49 146 94 218 15 85 186 60 221 39 192 182 83 104 206 219 174 4 187 36 220 11 184 19 162 21 165 185 98 30 167 5 29 189 152 214 89 202 43 204 157 2 26 141 133 123 200 128 131 193 168 118 107 64 127 196 102 216 70 208 181 197 23 16 13 135 164 209 53 34 179 27 213 88 63 81 155 124 37 62 31 69 125 201 166 73 148 56 110 173 150 67 170 103 178 156 138 38 25 140 180 158 84 47 7 175 51 42 188 66 132 8 144 212 41 55 48 223 139 52 149 44 222 32 183 95 119 86 20 68 109 108 76 79 116 87 9 93 91 92 224 199 45 190 65 75 115 161 136 215 82 58 151 129 57 97 112 120 111 61 77 90 28 72 117 121 71 126 14 177 154 160 22 114 130 159 101 96 18 46 12 > 40 1 -0.28 10 -0.29 11 0.14 12 -0.29 13 -0.15 14 -0.29 15 0.66 16 -0.29 17 0.14 18 -0.15 19 0.28 2 -0.68 20 -0.15 21 -0.29 22 0.28 23 -0.29 24 -0.15 25 -0.29 26 -0.29 3 -0.65 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.4 40 0.15 43 0.15 46 0.15 47 0.15 5 -0.57 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 58 0.5 59 0.4 7 0.42 8 0.06 9 0.42 > 15 > 6 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 5 acceptor 3 3 5 15 anion > 27 > 2 > 0 > 6 > 0 > 0 > 1 > 1 > 038A26F000000003 > 25.0853 > 30.503 > 11828532 37 17684369834568022211 12293681 4 18264777738434141166 12712778 12 18336826484718055169 12788726 201 18192730031299723692 14026016 164 18333732429017066377 14725015 67 18266176317862884771 16120349 306 18195816154824384081 161222 10 18193016862132833964 474144 1 18041839494313908515 57091435 65 17901392191002503027 7226269 152 18337109059480459686 > 526.3 11.63 6.29 2.03 14.39 2.2 -0.29 -5.91 -1.4 -6.64 -1.64 1.36 1.21 -1.01 > 1010.928 > 317.8 > 2 5 10 $$$$