@MOLECULE 3,3-dimethylpentanoic acid 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.3172 -0.2506 -0.0038 C.3 1 UNL11111111 -0.4320 2 C 1.9549 -0.9415 0.0408 C.3 1 UNL11111111 -0.2791 3 C 0.7529 0.0381 -0.0000 C.3 1 UNL11111111 0.1365 4 C 0.7892 0.9798 1.2077 C.3 1 UNL11111111 -0.4733 5 C 0.7612 0.8447 -1.3025 C.3 1 UNL11111111 -0.4732 6 C -0.5265 -0.8389 0.0596 C.3 1 UNL11111111 -0.3856 7 C -1.8003 -0.0640 0.0145 C.2 1 UNL11111111 0.6621 8 O -2.0184 1.1180 -0.0013 O.2 1 UNL11111111 -0.5123 9 O -2.8490 -0.9396 -0.0057 O.3 1 UNL11111111 -0.5828 10 H 3.4655 0.4101 0.8576 H 1 UNL11111111 0.1447 11 H 4.1290 -0.9871 0.0068 H 1 UNL11111111 0.1379 12 H 3.4372 0.3535 -0.9100 H 1 UNL11111111 0.1449 13 H 1.8795 -1.6472 -0.8089 H 1 UNL11111111 0.1349 14 H 1.8924 -1.5573 0.9589 H 1 UNL11111111 0.1349 15 H 1.6772 1.6210 1.1872 H 1 UNL11111111 0.1503 16 H -0.0813 1.6512 1.2178 H 1 UNL11111111 0.1692 17 H 0.7986 0.4314 2.1538 H 1 UNL11111111 0.1423 18 H 0.7463 0.1975 -2.1840 H 1 UNL11111111 0.1426 19 H -0.1073 1.5155 -1.3627 H 1 UNL11111111 0.1675 20 H 1.6507 1.4803 -1.3729 H 1 UNL11111111 0.1505 21 H -0.5197 -1.5733 -0.7771 H 1 UNL11111111 0.1827 22 H -0.5163 -1.4583 0.9842 H 1 UNL11111111 0.1822 23 H -3.7321 -0.5006 -0.0323 H 1 UNL11111111 0.3550 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 6 22 1 22 9 23 1