21627504 -OEChem-04262409223D 54 53 0 0 0 0 0 0 0999 V2000 7.2440 0.3288 -0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1470 -0.1563 1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 -1.5704 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4419 -1.3740 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -2.3908 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5249 -0.6196 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 -2.6948 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.9226 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 1.3597 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1402 0.7881 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 1.9525 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 1.3590 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 2.4847 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.5607 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 0.8265 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8400 1.7252 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7267 2.4478 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -3.8722 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 0.7870 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 0.2568 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7117 -0.6035 -0.5696 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.3867 -2.0761 -1.2508 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.8425 -2.3551 0.7732 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.2194 -0.8474 1.4253 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.8264 -1.8634 1.3657 H 1 0 0 0 0 0 0 0 0 0 0 0 -2.5439 -3.3434 0.7487 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.8056 -1.2134 -1.1701 H 1 0 0 0 0 0 0 0 0 0 0 0 -6.4237 -0.5581 0.3361 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.3396 -1.7447 -0.6206 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.0856 -3.1928 -1.2769 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.1944 1.3079 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 2.9376 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 1.9605 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 0.3373 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 0.7259 -1.4841 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.9917 1.2045 -1.3153 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.4529 0.9403 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0554 2.5755 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 0.7393 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 2.3772 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3099 3.5268 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 1.9293 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 -3.0527 1.3099 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.2505 -4.5042 0.6908 H 1 0 0 0 0 0 0 0 0 0 0 0 3.8439 1.4519 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -0.1829 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6386 1.8413 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 3.0871 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 -2.9517 -0.7332 H 1 0 0 0 0 0 0 0 0 0 0 0 1.1810 -4.4145 -1.3552 H 1 0 0 0 0 0 0 0 0 0 0 0 2.1512 -4.4915 0.1267 H 1 0 0 0 0 0 0 0 0 0 0 0 4.7737 0.1452 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 1.8001 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0437 0.0028 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 54 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 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 10 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 16 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 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M ISO 8 21 2 22 2 23 2 24 2 25 2 26 2 27 2 28 2 M ISO 8 29 2 30 2 35 2 36 2 43 2 44 2 49 2 50 2 M ISO 1 51 2 M END > 21627504 > 1.6 > 1 88 112 69 64 86 36 63 53 141 31 56 115 7 216 24 189 16 135 205 191 6 34 209 60 107 177 142 28 207 210 70 121 87 133 192 170 104 2 139 51 42 105 187 154 49 102 156 41 119 181 129 73 228 92 137 140 144 46 66 151 48 143 145 152 5 54 111 203 74 9 226 130 157 109 55 160 204 40 83 165 213 190 27 134 201 96 214 148 125 222 219 91 167 90 230 47 183 208 8 171 149 67 23 184 44 155 118 220 59 127 33 182 158 26 61 108 198 212 21 45 185 93 224 30 57 193 100 122 113 169 58 62 79 81 35 159 106 12 215 15 99 39 50 197 29 179 132 75 17 10 120 163 80 82 101 173 175 117 4 72 110 95 162 85 103 98 174 65 153 126 225 32 194 78 94 68 188 131 76 116 178 199 71 186 25 206 43 77 20 176 97 136 3 202 52 128 84 180 146 211 195 150 138 161 218 22 223 37 229 147 18 217 172 89 11 164 166 221 13 227 38 19 200 168 124 114 196 14 123 > 11 1 -0.65 10 0.14 13 0.14 16 -0.29 17 -0.29 19 0.06 2 -0.57 20 0.66 47 0.15 48 0.15 54 0.5 > 15 > 4 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 3 1 2 20 anion > 20 > 0 > 0 > 1 > 0 > 17 > 1 > 1 > 014A027000000001 > 0.3553 > 20.354 > 10939801 23 18264205993126065616 11200772 71 17972900312905648404 11513181 2 18058729092302290367 13402501 40 18413673521420763246 14251740 79 18343305889892817209 14251757 5 17976274743443601644 14466204 15 18411700988933551632 14647877 51 18196376909701448246 15183329 4 18333730230246674216 16719943 64 18408885169920529266 20609170 92 18043242454214117013 20721686 56 18336271163460215915 21236236 1 18411983571969847464 23559900 14 18269267036121687777 338550 245 18335145284748160702 373842 8 18336821971177341442 5085150 59 18341322336820639650 559249 180 18334574637960481361 59755656 215 18412829071179880454 6138700 20 18411135888098352871 6437827 68 18410856555756428354 > 399.85 15.31 4.41 0.86 20.96 4.46 -0.04 -4.7 0.15 -2.29 -0.04 0.25 -0.03 -0.25 > 732.761 > 252.5 > 2 5 10 $$$$