@MOLECULE 2-butylhexanoic acid 32 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0586 -2.0588 0.8701 O.3 1 UNL1111 -0.5740 2 O 0.0380 -1.6793 -1.3200 O.2 1 UNL1111 -0.5100 3 C 0.0027 0.2093 0.2420 C.3 1 UNL1111 -0.1803 4 C -1.2619 0.8886 -0.3085 C.3 1 UNL1111 -0.2774 5 C 1.2692 0.8866 -0.3057 C.3 1 UNL1111 -0.2775 6 C -2.5292 0.3302 0.3489 C.3 1 UNL1111 -0.2740 7 C 2.5342 0.3203 0.3502 C.3 1 UNL1111 -0.2740 8 C -3.7786 1.0058 -0.2320 C.3 1 UNL1111 -0.2484 9 C 3.7863 0.9902 -0.2309 C.3 1 UNL1111 -0.2481 10 C -0.0002 -1.2277 -0.2069 C.2 1 UNL1111 0.6403 11 C -5.0500 0.3919 0.3535 C.3 1 UNL1111 -0.4394 12 C 5.0554 0.3897 0.3731 C.3 1 UNL1111 -0.4396 13 H 0.0015 0.2632 1.3608 H 1 UNL1111 0.1765 14 H -1.1999 1.9810 -0.1401 H 1 UNL1111 0.1468 15 H -1.3134 0.7555 -1.4086 H 1 UNL1111 0.1571 16 H 1.3208 0.7584 -1.4066 H 1 UNL1111 0.1580 17 H 1.2113 1.9781 -0.1305 H 1 UNL1111 0.1465 18 H -2.4930 0.4783 1.4443 H 1 UNL1111 0.1408 19 H -2.5892 -0.7653 0.1975 H 1 UNL1111 0.1451 20 H 2.5891 -0.7749 0.1966 H 1 UNL1111 0.1447 21 H 2.4990 0.4676 1.4458 H 1 UNL1111 0.1403 22 H -3.7859 0.9052 -1.3344 H 1 UNL1111 0.1372 23 H -3.7530 2.0924 -0.0263 H 1 UNL1111 0.1320 24 H 3.7563 2.0796 -0.0417 H 1 UNL1111 0.1320 25 H 3.8023 0.8727 -1.3319 H 1 UNL1111 0.1376 26 H -5.0793 0.4917 1.4442 H 1 UNL1111 0.1422 27 H -5.9465 0.8789 -0.0456 H 1 UNL1111 0.1403 28 H -5.1243 -0.6761 0.1180 H 1 UNL1111 0.1454 29 H 5.9525 0.8802 -0.0205 H 1 UNL1111 0.1403 30 H 5.0722 0.4985 1.4636 H 1 UNL1111 0.1421 31 H 5.1411 -0.6797 0.1476 H 1 UNL1111 0.1454 32 H -0.0652 -3.0173 0.6359 H 1 UNL1111 0.3520 @BOND 1 1 10 1 2 1 32 1 3 2 10 2 4 3 4 1 5 3 5 1 6 3 10 1 7 3 13 1 8 4 6 1 9 4 14 1 10 4 15 1 11 5 7 1 12 5 16 1 13 5 17 1 14 6 8 1 15 6 18 1 16 6 19 1 17 7 9 1 18 7 20 1 19 7 21 1 20 8 11 1 21 8 22 1 22 8 23 1 23 9 12 1 24 9 24 1 25 9 25 1 26 11 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 12 31 1