17965565 -OEChem-10101914573D 53 53 0 1 0 0 0 0 0999 V2000 2.8222 1.9279 1.7962 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5632 0.8537 -0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7048 -1.2221 0.6993 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 0.8845 -0.2754 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 1.9300 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4071 2.3356 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 1.5285 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 2.7785 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 1.1536 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 3.1131 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1776 0.7208 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 -0.3720 0.1752 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4666 0.3074 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 1.9359 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 -1.5237 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 -1.9946 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 -0.3031 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5458 -0.1385 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.0096 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6076 -1.4147 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 -3.4447 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 -1.8497 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1463 -1.3322 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 -2.8648 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4448 1.1031 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 2.7718 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 3.1522 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 1.4862 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 2.3572 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 0.6787 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 2.0009 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 3.6691 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 2.0088 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8522 0.3369 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 3.9224 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 3.4740 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3944 1.5423 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8187 -0.1195 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 -0.5428 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2387 -0.4847 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8464 1.1597 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 -1.2367 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 -2.3837 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 1.0294 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8626 0.5650 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -3.4675 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -0.6253 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -4.2345 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 -1.4023 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 -3.2033 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9268 -1.5913 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8735 -2.0670 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5414 0.8516 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 1 0 0 0 0 2 53 1 0 0 0 0 3 17 2 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 44 1 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 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 23 2 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 50 1 0 0 0 0 M END > 17965565 > 1.2 > 1 58 197 193 73 92 120 173 25 211 142 218 89 207 116 114 178 44 91 59 106 121 82 2 78 196 145 223 171 177 93 138 227 143 20 22 104 176 184 12 162 206 153 101 97 225 42 26 213 108 100 7 103 123 27 53 165 77 9 23 194 102 83 80 217 62 113 34 88 164 119 139 117 163 39 63 48 84 16 156 86 98 76 212 31 136 166 195 99 41 17 72 61 49 107 51 181 129 150 95 174 8 90 229 11 198 224 124 127 228 28 183 219 13 79 175 15 204 185 66 215 64 199 46 32 209 155 131 115 69 221 30 105 68 180 3 203 220 50 118 144 205 135 182 132 161 214 43 45 191 110 189 18 4 5 202 56 126 170 38 149 14 47 87 186 128 40 60 154 112 36 55 141 21 109 6 187 208 54 200 19 94 140 24 65 75 188 133 169 81 160 67 147 226 52 37 137 172 85 152 125 158 71 134 146 148 192 35 29 96 111 190 222 210 151 157 74 57 70 179 33 122 159 201 130 216 167 10 168 > 28 1 -0.57 10 0.06 12 0.36 13 0.14 14 0.57 15 0.14 16 -0.14 17 0.66 18 -0.29 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.3 24 -0.15 3 -0.57 4 -0.73 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.5 > 14 > 7 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 donor 3 2 3 17 anion 6 16 19 20 21 22 24 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 011221FD00000001 > 31.0842 > 35.581 > 10316853 100 18335988640083788091 10864689 126 18265059029486998055 1100329 8 18411416254013372948 11578080 2 16843578695807118546 11646440 116 18059852844403055536 12035758 1 18270941493904433752 13140716 1 18340758347484807628 13402501 40 18408324358723170953 1361 2 18336829796723571785 15721738 202 18059860524374130819 16728300 4 17462259371577705706 20028762 73 18272369776298718487 21033648 29 17559935775916858162 21133410 90 17346037903859417960 21197605 99 18341615979466008575 21304304 249 18334859406923647199 21585482 310 17749683973715675921 21623969 137 18409451384433795021 3178227 256 18410295813310845305 338550 245 18336548343115787013 392239 28 18411426107380675339 465052 167 18187083966414805497 5309563 4 18337391543980797989 58260988 647 16485871103440681054 > 471.32 15.5 4.2 1.02 32.46 0.8 0.06 1.39 4.02 -2.21 0.08 -0.24 -0.06 0.66 > 929.968 > 279.3 > 2 5 10 $$$$