@MOLECULE (r)-3-hydroxyhexanoate 20 19 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.1636 1.2797 0.6537 O.3 1 UNL1 -0.5458 2 O -2.5445 -1.1124 0.7415 O.co2 1 UNL1 -0.4524 3 O -2.9719 0.7532 -0.4296 O.co2 1 UNL1 -0.1210 4 C 1.5724 -0.2993 -0.5320 C.3 1 UNL1 -0.3401 5 C 0.2227 -0.0289 0.1428 C.3 1 UNL1 0.1744 6 C 2.7088 -0.1148 0.4819 C.3 1 UNL1 -0.2401 7 C -0.9366 -0.2300 -0.8532 C.3 1 UNL1 -0.4056 8 C 4.0728 -0.2038 -0.1991 C.3 1 UNL1 -0.4431 9 C -2.2407 -0.2670 -0.0635 C.2 1 UNL1 0.5132 10 H 0.0810 -0.6492 1.0629 H 1 UNL1 0.1679 11 H 1.5998 -1.3248 -0.9461 H 1 UNL1 0.1521 12 H 1.7193 0.3777 -1.3935 H 1 UNL1 0.1439 13 H 2.6319 -0.8776 1.2810 H 1 UNL1 0.1410 14 H 2.6035 0.8625 0.9963 H 1 UNL1 0.1505 15 H -0.8398 -1.1961 -1.3900 H 1 UNL1 0.1871 16 H -0.9322 0.5625 -1.6241 H 1 UNL1 0.1726 17 H 4.8857 -0.0937 0.5287 H 1 UNL1 0.1457 18 H 4.2123 -1.1679 -0.7005 H 1 UNL1 0.1430 19 H 4.2014 0.5825 -0.9511 H 1 UNL1 0.1413 20 H 0.4636 1.9417 0.0003 H 1 UNL1 0.3153 @BOND 1 16 7 1 2 12 4 1 3 15 7 1 4 19 8 1 5 11 4 1 6 7 9 1 7 7 5 1 8 18 8 1 9 4 5 1 10 4 6 1 11 3 9 ar 12 8 6 1 13 8 17 1 14 9 2 ar 15 20 1 1 16 5 1 1 17 5 10 1 18 6 14 1 19 6 13 1