46820279 -OEChem-04192400353D 52 53 0 1 0 0 0 0 0999 V2000 -2.3016 3.1079 0.8726 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2357 -1.0138 -0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2353 2.1304 1.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6003 -2.9268 -0.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2012 -2.1399 0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 1.5983 -0.7674 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 -1.0692 0.8309 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 1.4772 -0.5696 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 1.0215 -0.1353 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2621 -0.4562 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2185 -2.4585 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 2.6610 -0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 1.2072 -0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 2.1120 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8416 -3.3793 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 2.6083 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0653 1.6293 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 0.6540 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3143 -3.0814 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 3.6004 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 -0.6825 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4352 1.0487 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 -1.6245 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1877 -1.2298 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4640 0.1069 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 -3.2472 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5059 -1.6538 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 1.5032 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 1.5749 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1738 -2.7431 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7471 -2.5475 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 2.1013 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4996 3.6976 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6904 0.8490 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9402 2.2657 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7051 0.6628 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 -0.5255 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7386 -4.4177 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2999 -3.2912 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7312 -3.8022 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8874 -3.1525 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4572 -2.0801 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 4.5599 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 -0.9426 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7214 2.0757 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4540 0.4854 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 -2.7415 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5899 -3.0623 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -4.3227 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5563 -1.2524 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8577 -0.9365 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1863 -2.5110 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 10 2 0 0 0 0 3 14 2 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 37 1 0 0 0 0 8 16 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 46820279 > 1 > 12 87 91 211 257 103 162 92 122 185 88 182 65 199 112 34 169 109 137 203 230 55 117 201 21 56 143 177 207 105 90 84 131 134 94 124 74 204 198 212 83 249 222 125 148 192 265 138 111 123 113 175 263 81 140 72 6 232 43 252 132 200 172 100 97 147 96 119 30 234 158 187 244 205 29 243 246 104 15 255 2 127 46 173 236 33 239 208 19 191 7 174 242 5 39 98 25 231 241 115 106 247 240 1 216 32 82 186 260 262 93 180 225 219 48 136 13 69 196 154 76 170 141 159 85 163 258 176 161 61 80 167 108 194 195 223 193 11 120 62 68 18 197 228 79 44 57 4 27 22 155 217 250 49 209 133 37 229 233 26 58 36 150 73 59 118 10 153 126 215 151 40 206 190 20 54 60 31 261 47 142 266 38 168 99 67 256 107 235 254 264 116 214 102 248 42 221 89 63 41 149 77 189 75 121 184 71 183 213 23 8 237 86 164 70 78 145 160 51 220 24 188 14 64 267 128 52 224 114 245 130 28 144 95 165 3 45 179 101 227 110 66 226 181 35 152 259 139 9 218 53 17 157 238 202 210 166 251 146 253 50 16 171 135 178 156 129 > 30 1 -0.08 10 0.57 11 0.3 12 0.24 14 0.57 16 0.05 17 0.33 18 0.05 2 -0.57 20 -0.11 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 29 0.37 3 -0.57 37 0.37 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.73 7 -0.73 8 -0.57 9 0.36 > 11 > 10 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 8 16 17 20 rings 6 18 21 22 23 24 25 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02CA6BB70000000C > 68.3056 > 50.752 > 10622 236 18261385607892121432 10939801 23 18270116950362174532 11443803 9 17896602972794925988 117089 54 18337399253114895578 11756154 67 18337393738671890310 12107183 9 18267593403235478233 12166972 35 17821732727798629862 12174731 88 18265605499028516114 13911852 28 18410853283012551765 14117953 113 18267862774982883455 14251751 18 18342171146616676680 14347332 77 18334290933795543328 14420673 8 18409731721143874099 14866123 147 18269276764565199345 15250474 111 18409446982002574332 15728490 51 18410852145674295890 16120349 21 18339366245531586377 16728300 4 18412542107446020751 17492 89 18409729522200116460 17857418 61 18412545448434684933 1813 80 17749103443660135733 19841028 212 18260265248087279498 20028762 73 18336826373856449354 208703 8 18335415751233607498 21033648 29 15195021435581026561 21585480 29 17843657071888868746 21585483 132 17841698910399842551 23559900 14 17910673491113263345 3004659 81 18187927351694002061 3680242 22 18410585006459746719 373842 8 18412265021235303015 439807 62 18334296474392558195 46194498 28 17023743562310550533 463206 1 18193840572577718995 474113 269 18272358781730768407 5104073 3 18060138717458621128 56633871 153 18341889697304579799 7970288 3 18409445920618138147 > 521.08 18.54 5.02 0.92 8.38 0.63 -0.06 19.98 -1.76 1.86 -0.05 0.58 -0.13 -1.9 > 1067.157 > 304.4 > 2 5 10 $$$$