69741960 -OEChem-05122405283D 68 70 0 1 0 0 0 0 0999 V2000 -2.5161 -0.9297 1.5778 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 -3.3452 1.5776 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 -0.3195 2.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 0.0668 -0.2367 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 0.8474 -1.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 1.3857 1.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 2.1105 -0.1162 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 1.3487 -0.3399 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2206 2.3702 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -0.4256 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 1.2028 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 -1.2704 -2.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 -0.6636 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 2.8707 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 -1.7650 -3.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 0.7977 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 1.1375 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 2.7171 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5645 3.2045 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 -1.9643 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 -2.5527 -4.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7689 0.4939 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4484 1.1818 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7921 2.6183 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9692 1.1126 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8252 -2.0384 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 -3.1248 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8654 0.5429 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7103 0.8806 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4046 3.6089 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9452 -0.0335 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4743 -3.2729 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 -4.3594 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7656 -4.4335 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8226 1.7147 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 3.2513 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 1.9929 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 -1.0150 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 0.4302 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 -0.6704 -2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 -2.1250 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 0.6723 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 3.3814 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 -0.9120 -4.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9803 -2.3989 -3.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3028 2.2106 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 3.7546 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 3.9267 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 -3.4299 -3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 -2.8987 -5.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -1.9344 -4.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8866 0.2320 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 1.4429 2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6948 3.0826 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5262 1.8108 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 1.5504 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 0.6665 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 -3.0813 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8571 0.3137 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5816 0.9102 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4512 3.7900 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9058 4.5826 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3952 3.2273 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4265 -0.8702 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7768 0.2350 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3435 -0.4057 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 -5.2633 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2711 -5.3946 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 32 1 0 0 0 0 3 13 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 42 1 0 0 0 0 6 11 2 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 20 1 0 0 0 0 14 18 2 3 0 0 0 14 43 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 28 1 0 0 0 0 22 52 1 0 0 0 0 23 29 1 0 0 0 0 23 53 1 0 0 0 0 24 30 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 31 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > 69741960 > 1.4 > 1 136 212 49 89 185 18 175 17 28 203 172 140 200 225 150 208 35 220 104 19 213 244 145 76 125 192 54 92 53 26 42 174 107 123 83 29 229 218 198 223 206 209 74 127 232 205 88 105 41 91 134 59 219 66 70 73 45 69 121 190 4 215 214 197 52 159 199 77 99 217 148 27 169 135 184 139 82 233 151 30 237 163 154 149 238 12 170 210 113 138 173 22 183 94 118 126 122 106 31 80 137 204 84 245 95 162 211 117 195 156 157 152 79 90 15 222 243 111 231 133 57 119 87 100 181 7 180 51 112 24 239 242 108 240 50 179 67 132 128 98 228 64 115 96 101 142 168 21 141 158 39 201 227 182 102 165 65 147 56 160 32 14 72 110 116 10 44 196 202 234 221 85 43 230 124 186 161 81 55 191 226 129 93 13 194 143 38 188 60 187 16 207 216 235 63 47 58 75 36 131 130 46 61 146 20 37 178 167 97 166 176 11 114 153 62 68 25 34 120 48 171 40 71 164 189 109 2 78 103 177 33 5 86 236 6 224 3 23 155 193 8 241 9 144 > 39 1 -0.19 10 0.3 11 0.01 13 0.54 14 -0.29 16 -0.15 17 0.23 18 -0.29 19 0.41 2 -0.19 20 0.09 22 -0.15 23 -0.15 24 0.27 25 0.27 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.57 32 0.19 33 -0.15 34 -0.15 4 -0.66 42 0.27 43 0.15 46 0.15 5 0.03 52 0.15 53 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 67 0.15 68 0.15 7 -0.81 8 0.48 9 0.14 > 13 > 8 1 21 hydrophobe 1 3 acceptor 1 5 donor 1 7 cation 3 5 6 11 cation 5 5 6 11 16 17 rings 6 16 17 22 23 28 29 rings 6 20 26 27 32 33 34 rings > 34 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 04282D8800000001 > 61.2314 > 40.703 > 10032420 55 18194371504151907101 11135926 11 18262791849284883261 11443803 9 17844218805701653829 11488393 25 17629772166570031182 11763715 3 16959592706785966315 11828532 37 17683249432393430651 11991303 11 18040155114839353196 1200032 147 17774165574944904137 12058002 1 18057072162285716932 12156800 1 17897758498225088439 12293681 4 18194394718096233399 12597179 24 18341620269652670382 12645989 146 17979075217215046519 12977781 61 18128560217811050078 14725015 67 18267298923772112283 15131766 46 16444494445316240652 15297060 5 18412543185076695457 15775530 1 17912963558562673790 15927050 60 18337668624926377091 16114785 44 18055613239330335976 21796203 349 16897397225590630611 21987440 362 17752484257231323237 23598288 3 18194403514289437228 244849 19 18128282028732013175 3380486 145 17342929662156295816 3383291 50 18337383950388526035 4409770 3 18334861666493079219 484985 159 18114728426580317362 550186 7 18412268366945488678 563151 248 17698687408406136042 57527573 199 18335424513415082733 59755656 520 18187638090294517732 6669772 16 18266743480519697671 > 659.36 12.87 5.37 2.63 9.26 4.5 3.52 -14.22 -1.33 -7.78 -1.6 0.58 3.21 2.18 > 1381.257 > 375.6 > 2 5 10 $$$$