24792315 -OEChem-03292406333D 38 40 0 0 0 0 0 0 0999 V2000 -0.7221 0.1777 0.6601 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 -0.6855 -1.2927 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0715 1.6382 1.8952 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 -0.0452 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6243 0.3532 -0.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 1.8311 -1.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3949 1.7643 -0.6836 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 0.5898 -0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 -0.2833 0.8747 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 0.2849 1.0782 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7618 -1.2678 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 0.7451 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 0.6404 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0299 -1.6929 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9531 -0.7885 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7905 -2.1318 1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 1.5630 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3828 -1.2456 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2062 -1.5106 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 1.2806 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 -0.8238 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 0.1452 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3061 -0.5385 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4023 -2.6245 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 -1.6127 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 -3.0501 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -2.4498 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 1.6850 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 2.4948 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0473 -0.5071 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5498 -2.2145 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6231 -1.3300 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6110 -2.1635 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9544 -2.1656 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 0.3544 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6264 0.0956 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1772 -1.0922 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9533 0.1149 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 20 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 21 2 0 0 0 0 10 22 2 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 24792315 > 0.8 > 1 20 176 70 66 58 25 198 86 156 186 69 46 224 54 13 161 27 85 221 76 19 108 3 130 89 79 107 113 40 208 24 75 68 138 190 56 106 35 181 204 132 65 73 183 126 211 127 26 37 192 207 160 184 36 223 124 47 62 193 214 165 219 83 2 135 203 17 191 74 170 9 220 28 42 151 23 96 4 50 153 187 134 226 110 95 38 57 210 162 67 129 158 199 12 77 146 154 155 81 102 51 121 123 119 145 202 133 169 39 55 63 152 141 195 104 101 33 206 114 103 188 216 120 136 105 43 29 205 109 21 72 197 45 98 209 201 118 140 99 80 150 225 179 143 212 6 87 64 149 218 213 48 32 131 189 142 125 122 116 8 100 94 52 92 117 60 194 168 15 91 148 174 215 172 84 196 59 157 61 164 53 49 30 115 139 166 159 90 178 7 180 82 97 137 44 167 10 31 14 16 71 171 147 5 78 200 18 111 217 34 144 185 175 163 177 22 112 222 88 173 93 182 11 128 41 > 24 1 -0.29 10 -0.34 11 -0.17 12 0.31 13 0.24 14 -0.14 15 0.37 16 0.14 17 0.29 18 0.06 19 0.18 2 -0.08 20 0.57 21 0.2 22 0.44 24 0.15 3 -0.57 35 0.37 4 0.33 5 -0.58 6 -0.34 7 -0.34 8 -0.49 9 -0.34 > 6 > 9 1 23 hydrophobe 1 3 acceptor 1 5 acceptor 1 8 donor 1 9 acceptor 4 4 5 6 12 cation 5 2 9 10 21 22 rings 5 4 6 7 12 13 rings 6 4 5 11 12 14 15 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 017A4CFB00000001 > 41.5324 > 45.801 > 10670039 82 17749104470351920013 11315181 36 18343305864065094769 11393246 34 18272086158481746535 11524674 6 17561081427972236791 12236239 1 16226041189558737625 12596602 18 15195561325200706198 12760667 363 18343585153235546905 12954195 1 18335699408691806377 13288520 33 18408041819116894845 13402501 40 18412545413895760871 13533116 47 17203322351832587728 13668630 136 18131350808476338374 13673619 4 18342740719257089880 13685833 64 18060700597927495184 13782708 43 18272085054400422123 13885169 127 18130790023698247793 13914758 101 16988568983690943873 14123256 34 18131636669078602636 14251764 18 14908177565103108584 14617045 38 18333168358425490219 14848160 23 18273493460181316216 14849402 71 13901605477954891642 14931854 50 18040990722471100163 15183329 4 17749108876893328938 15510800 12 18201733859269648326 15575132 122 15357964647674831823 15716309 27 16128655249778857538 1577012 14 16660640709257147228 16992828 155 15938086661813648021 17844677 252 18335140903439062904 17870717 6 18260548922551033569 18643901 69 18335143081429833927 2026 5 18342738468884650934 20281389 69 10015588298441437182 21150785 3 17676491648985880524 21267235 1 18113620127791825163 21307412 95 18262513814819576343 21623969 137 17704075079822312446 21682296 61 18131918152181180135 2297311 6 18260546732365976661 23198884 109 16805326582764753642 23559900 14 18189051065894864653 25122255 55 18271816700580475526 3004659 81 18113900477012532340 335352 9 18113893863274515421 437815 12 18343020008258821521 504843 32 13407376087521798336 59755656 215 18333728013901722443 6138700 20 18408321103908451159 > 440.29 22.13 1.87 1.27 20.59 0.01 0.18 -11.31 -7.41 -1.43 0.22 0.8 0.07 2.09 > 903.923 > 256.2 > 2 5 10 $$$$