51939151 -OEChem-04252405273D 40 41 0 1 0 0 0 0 0999 V2000 2.3443 0.6569 0.2622 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 -2.3610 -1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 2.5561 -0.4405 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3129 2.3036 1.4868 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 -1.5357 1.0428 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 1.9131 0.3230 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6591 -1.9934 1.1157 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5662 -1.2111 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 -3.5049 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 -1.5576 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2972 -1.0517 2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 -0.0255 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 -1.6651 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -0.5489 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 0.7061 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 1.3994 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6895 -0.9336 -1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 -0.5846 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2633 0.2522 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 2.7609 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 0.6807 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 3.7442 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -1.8656 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 -3.8154 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 -4.0296 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 -3.8882 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 -0.0826 2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -0.9568 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 -1.7670 3.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 0.3107 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 -2.5744 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 -1.2857 -2.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 -1.4163 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 3.1403 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 2.7387 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 0.7961 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 1.0235 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 3.4224 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6432 4.7409 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 3.8165 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 10 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M CHG 2 3 -1 6 1 M END > 51939151 > 0.8 > 3 110 148 156 123 50 164 32 94 209 182 185 121 82 190 201 47 83 116 27 122 70 107 191 102 194 161 152 23 44 218 155 89 35 129 130 7 181 176 160 96 174 61 162 189 5 219 66 81 106 103 75 45 34 74 43 144 177 52 186 149 168 79 145 93 17 151 57 212 169 143 15 22 38 210 203 216 178 46 211 2 199 91 197 100 109 51 97 55 179 217 112 63 13 175 98 126 19 18 12 119 84 72 113 150 205 180 170 114 215 49 108 196 157 58 135 111 99 166 88 36 204 134 158 69 104 214 183 146 77 11 101 14 73 140 138 208 207 117 92 105 141 206 118 56 37 42 4 10 137 202 153 26 86 80 76 188 127 85 213 184 31 131 62 30 64 133 16 59 192 29 65 200 139 124 128 1 60 154 41 142 20 172 171 53 90 165 9 48 28 21 8 40 67 159 195 95 193 78 173 187 24 25 68 115 54 71 136 39 87 147 198 33 120 6 163 125 167 132 > 26 1 -0.28 10 0.71 11 0.3 12 -0.15 13 -0.15 14 0.05 15 0.13 16 -0.04 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.18 21 -0.15 3 -0.52 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 4 -0.52 5 -0.66 6 0.91 7 0.44 8 -0.14 > 6 > 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 3 anion 1 4 acceptor 5 1 14 16 18 21 rings 6 8 12 13 15 17 19 rings > 22 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0318874F00000003 > 55.9057 > 40.679 > 10670039 82 17396997124688347044 11221954 11 18265621055489434068 11615756 256 18190189068908628484 11640471 11 18188469325111259867 12173636 292 18336269032591947359 12363563 72 12967123891600958822 12506688 2 8574445209549446782 12633257 1 18261382330916743300 12788726 201 18338221787229696219 12892183 10 12324244979269447750 13122387 1 17976543041535293468 13464514 151 18410300172903188558 14123250 116 18340486759180063937 14251764 38 18194957672450591120 14429115 67 10809349936221256625 14955137 171 17827352177194403306 15295992 7 18260839167582275338 15534591 1 18409172108164088659 15664445 248 16049510367329606037 17980427 23 18053347008542944650 1813 80 17186715022779671155 19930381 70 16973081566884861169 21041028 32 17036409579849010443 21095088 737 17839454832266746660 21524375 3 18040994033611499019 21864079 5 18411132541474843025 22182937 141 18336837488555850585 22749437 52 18120087536021272676 23227448 37 18340491153079119093 23419403 2 15232140247659831962 23557571 272 17757554423217126514 25 1 18336271141383894982 25265897 201 17701851892748775741 2637199 183 18267314144250135227 469060 322 16516813748273684011 474 4 18337104549843842291 526903 126 18265606761748407365 5895379 119 17986665974666835168 59027123 10 18060422447403126156 6328613 192 18116429444563400804 6442390 28 18189074052612782283 7399639 24 17764039360341556922 81228 2 17316213711175927266 9981440 41 18196358428683696034 > 419.31 7.84 3.87 1.59 2.02 1.66 0.2 6.72 -1.98 -0.36 0.86 -0.57 -0.54 -0.14 > 887.977 > 236.2 > 2 5 10 $$$$