@MOLECULE (5s)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-dodecanone 53 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6015 -2.8217 0.7984 O.3 1 UNL1111111111 -0.5676 2 O -0.5546 0.5981 -0.4037 O.2 1 UNL1111111111 -0.4611 3 O 6.4174 -0.7082 -1.6350 O.3 1 UNL1111111111 -0.3030 4 O 7.7250 0.5203 0.6097 O.3 1 UNL1111111111 -0.4778 5 C -4.5217 -0.7897 -0.0957 C.3 1 UNL1111111111 -0.2625 6 C -3.2261 -0.4785 0.6604 C.3 1 UNL1111111111 -0.3441 7 C -5.6237 0.2069 0.2832 C.3 1 UNL1111111111 -0.2721 8 C -2.1689 -1.5470 0.3722 C.3 1 UNL1111111111 0.1924 9 C -6.9119 -0.0921 -0.4941 C.3 1 UNL1111111111 -0.2728 10 C -0.8293 -1.2421 1.0730 C.3 1 UNL1111111111 -0.4660 11 C -8.0180 0.8995 -0.1124 C.3 1 UNL1111111111 -0.2736 12 C -0.0289 -0.2283 0.2989 C.2 1 UNL1111111111 0.4867 13 C -9.3066 0.6036 -0.8913 C.3 1 UNL1111111111 -0.2508 14 C 1.4676 -0.3090 0.4538 C.3 1 UNL1111111111 -0.3722 15 C 2.1490 0.9116 -0.1772 C.3 1 UNL1111111111 -0.2587 16 C -10.4101 1.5929 -0.5162 C.3 1 UNL1111111111 -0.4402 17 C 3.6288 0.8308 0.0342 C.ar 1 UNL1111111111 0.0158 18 C 4.4156 0.1174 -0.8702 C.ar 1 UNL1111111111 -0.2344 19 C 4.2153 1.4522 1.1372 C.ar 1 UNL1111111111 -0.1825 20 C 5.7962 0.0180 -0.6724 C.ar 1 UNL1111111111 0.1791 21 C 5.5903 1.3605 1.3449 C.ar 1 UNL1111111111 -0.2258 22 C 6.3751 0.6452 0.4455 C.ar 1 UNL1111111111 0.1352 23 C 7.8258 -0.8780 -1.5316 C.3 1 UNL1111111111 -0.1909 24 H -4.3390 -0.7565 -1.1871 H 1 UNL1111111111 0.1426 25 H -4.8489 -1.8253 0.1205 H 1 UNL1111111111 0.1462 26 H -3.4212 -0.4030 1.7444 H 1 UNL1111111111 0.1373 27 H -2.8362 0.5149 0.3507 H 1 UNL1111111111 0.1737 28 H -5.2875 1.2402 0.0747 H 1 UNL1111111111 0.1392 29 H -5.8195 0.1642 1.3703 H 1 UNL1111111111 0.1330 30 H -2.0222 -1.7023 -0.7223 H 1 UNL1111111111 0.1504 31 H -6.7178 -0.0423 -1.5820 H 1 UNL1111111111 0.1383 32 H -7.2450 -1.1273 -0.2926 H 1 UNL1111111111 0.1364 33 H -0.2692 -2.1934 1.1899 H 1 UNL1111111111 0.1829 34 H -1.0005 -0.8743 2.1026 H 1 UNL1111111111 0.1719 35 H -8.2145 0.8501 0.9746 H 1 UNL1111111111 0.1352 36 H -7.6854 1.9350 -0.3126 H 1 UNL1111111111 0.1369 37 H -9.1105 0.6512 -1.9791 H 1 UNL1111111111 0.1342 38 H -9.6418 -0.4310 -0.6888 H 1 UNL1111111111 0.1335 39 H 1.8389 -1.2407 -0.0262 H 1 UNL1111111111 0.1766 40 H 1.7484 -0.3967 1.5217 H 1 UNL1111111111 0.1670 41 H 1.8987 0.9691 -1.2587 H 1 UNL1111111111 0.1675 42 H 1.7294 1.8460 0.2501 H 1 UNL1111111111 0.1586 43 H -3.0067 -2.7880 1.6839 H 1 UNL1111111111 0.3149 44 H -11.3337 1.3852 -1.0673 H 1 UNL1111111111 0.1400 45 H -10.1168 2.6243 -0.7415 H 1 UNL1111111111 0.1424 46 H -10.6461 1.5435 0.5527 H 1 UNL1111111111 0.1418 47 H 3.9703 -0.3666 -1.7382 H 1 UNL1111111111 0.1770 48 H 3.6013 2.0120 1.8388 H 1 UNL1111111111 0.1569 49 H 6.0454 1.8455 2.2043 H 1 UNL1111111111 0.1566 50 H 8.0387 1.0295 1.3955 H 1 UNL1111111111 0.3248 51 H 8.0868 -1.4135 -0.6128 H 1 UNL1111111111 0.1428 52 H 8.3411 0.0870 -1.5839 H 1 UNL1111111111 0.1437 53 H 8.0473 -1.4882 -2.4166 H 1 UNL1111111111 0.1446 @BOND 1 1 8 1 2 1 43 1 3 2 12 2 4 3 20 1 5 3 23 1 6 4 22 1 7 4 50 1 8 5 6 1 9 5 7 1 10 5 24 1 11 5 25 1 12 6 8 1 13 6 26 1 14 6 27 1 15 7 9 1 16 7 28 1 17 7 29 1 18 8 10 1 19 8 30 1 20 9 11 1 21 9 31 1 22 9 32 1 23 10 12 1 24 10 33 1 25 10 34 1 26 11 13 1 27 11 35 1 28 11 36 1 29 12 14 1 30 13 16 1 31 13 37 1 32 13 38 1 33 14 15 1 34 14 39 1 35 14 40 1 36 15 17 1 37 15 41 1 38 15 42 1 39 16 44 1 40 16 45 1 41 16 46 1 42 17 18 ar 43 17 19 ar 44 18 20 ar 45 18 47 1 46 19 21 ar 47 19 48 1 48 20 22 ar 49 21 22 ar 50 21 49 1 51 23 51 1 52 23 52 1 53 23 53 1