@MOLECULE isobutyl 3,3-dimethylpentanoate 35 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.8353 0.7696 0.1947 C.3 1 UNL11111111 -0.4319 2 C 3.3651 1.1424 0.3808 C.3 1 UNL11111111 -0.2785 3 C 2.3806 0.0018 0.0101 C.3 1 UNL11111111 0.1389 4 C 2.5341 -0.3778 -1.4663 C.3 1 UNL11111111 -0.4725 5 C 2.6194 -1.2223 0.9001 C.3 1 UNL11111111 -0.4725 6 C 0.9549 0.5601 0.2622 C.3 1 UNL11111111 -0.3877 7 C -0.1466 -0.4027 -0.0546 C.2 1 UNL11111111 0.6222 8 O -0.1051 -1.5324 -0.4677 O.2 1 UNL11111111 -0.5180 9 O -1.3319 0.2122 0.2066 O.3 1 UNL11111111 -0.4531 10 C -2.5166 -0.5495 -0.0576 C.3 1 UNL11111111 -0.0253 11 C -3.6639 0.3782 0.3681 C.3 1 UNL11111111 -0.0846 12 C -3.7864 1.5540 -0.6036 C.3 1 UNL11111111 -0.4480 13 C -4.9648 -0.4267 0.4162 C.3 1 UNL11111111 -0.4557 14 H 5.4889 1.6061 0.4661 H 1 UNL11111111 0.1365 15 H 5.1194 -0.0837 0.8205 H 1 UNL11111111 0.1444 16 H 5.0580 0.5065 -0.8454 H 1 UNL11111111 0.1444 17 H 3.1969 1.4433 1.4327 H 1 UNL11111111 0.1342 18 H 3.1369 2.0343 -0.2336 H 1 UNL11111111 0.1342 19 H 3.5290 -0.7871 -1.6720 H 1 UNL11111111 0.1487 20 H 1.8100 -1.1527 -1.7558 H 1 UNL11111111 0.1695 21 H 2.3846 0.4810 -2.1263 H 1 UNL11111111 0.1414 22 H 2.5458 -0.9747 1.9627 H 1 UNL11111111 0.1413 23 H 1.8882 -2.0155 0.6886 H 1 UNL11111111 0.1688 24 H 3.6102 -1.6558 0.7265 H 1 UNL11111111 0.1491 25 H 0.8590 0.8775 1.3237 H 1 UNL11111111 0.1784 26 H 0.8035 1.4875 -0.3326 H 1 UNL11111111 0.1779 27 H -2.5404 -0.8025 -1.1305 H 1 UNL11111111 0.1357 28 H -2.4772 -1.4786 0.5365 H 1 UNL11111111 0.1343 29 H -3.4360 0.7763 1.3885 H 1 UNL11111111 0.1461 30 H -4.5627 2.2570 -0.2839 H 1 UNL11111111 0.1414 31 H -2.8408 2.1082 -0.6636 H 1 UNL11111111 0.1536 32 H -4.0376 1.2210 -1.6164 H 1 UNL11111111 0.1441 33 H -4.9052 -1.2510 1.1354 H 1 UNL11111111 0.1455 34 H -5.8071 0.2078 0.7155 H 1 UNL11111111 0.1488 35 H -5.2122 -0.8551 -0.5614 H 1 UNL11111111 0.1482 @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 9 10 1 10 10 11 1 11 11 12 1 12 11 13 1 13 1 14 1 14 1 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 4 19 1 19 4 20 1 20 4 21 1 21 5 22 1 22 5 23 1 23 5 24 1 24 6 25 1 25 6 26 1 26 10 27 1 27 10 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 13 35 1