@MOLECULE (3r,5s)-3,5-dimethyl-4-octanone 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.6930 -1.5399 0.5783 C.3 1 UNL111111111 -0.4381 2 C 2.5828 -1.0141 -0.3283 C.3 1 UNL111111111 -0.2453 3 C 1.7291 0.0544 0.3749 C.3 1 UNL111111111 -0.1978 4 H 1.4831 -0.2982 1.4040 H 1 UNL111111111 0.1491 5 C 2.4542 1.4000 0.4578 C.3 1 UNL111111111 -0.4359 6 C 0.4555 0.2780 -0.4262 C.2 1 UNL111111111 0.4497 7 O 0.4614 0.2625 -1.6303 O.2 1 UNL111111111 -0.4559 8 C -0.8266 0.5325 0.3533 C.3 1 UNL111111111 -0.2015 9 H -0.6872 0.2794 1.4297 H 1 UNL111111111 0.1473 10 C -1.1615 2.0197 0.2211 C.3 1 UNL111111111 -0.4347 11 C -1.9319 -0.3574 -0.2381 C.3 1 UNL111111111 -0.2672 12 C -3.1588 -0.4225 0.6787 C.3 1 UNL111111111 -0.2477 13 C -4.2824 -1.2192 0.0156 C.3 1 UNL111111111 -0.4403 14 H 3.2892 -1.9942 1.4895 H 1 UNL111111111 0.1406 15 H 4.2887 -2.3048 0.0669 H 1 UNL111111111 0.1428 16 H 4.3791 -0.7418 0.8817 H 1 UNL111111111 0.1422 17 H 3.0086 -0.5970 -1.2625 H 1 UNL111111111 0.1536 18 H 1.9380 -1.8536 -0.6561 H 1 UNL111111111 0.1414 19 H 2.6809 1.7932 -0.5426 H 1 UNL111111111 0.1585 20 H 1.8570 2.1520 0.9847 H 1 UNL111111111 0.1420 21 H 3.4060 1.3011 0.9924 H 1 UNL111111111 0.1513 22 H -1.2803 2.3084 -0.8327 H 1 UNL111111111 0.1612 23 H -2.1004 2.2604 0.7328 H 1 UNL111111111 0.1496 24 H -0.3781 2.6527 0.6518 H 1 UNL111111111 0.1423 25 H -2.2160 0.0191 -1.2415 H 1 UNL111111111 0.1580 26 H -1.5417 -1.3788 -0.4123 H 1 UNL111111111 0.1410 27 H -2.8863 -0.8825 1.6471 H 1 UNL111111111 0.1314 28 H -3.5145 0.5974 0.9168 H 1 UNL111111111 0.1342 29 H -5.1600 -1.2875 0.6670 H 1 UNL111111111 0.1392 30 H -4.6039 -0.7524 -0.9229 H 1 UNL111111111 0.1452 31 H -3.9651 -2.2415 -0.2184 H 1 UNL111111111 0.1441 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 8 10 1 10 8 11 1 11 11 12 1 12 12 13 1 13 1 14 1 14 1 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 5 19 1 19 5 20 1 20 5 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 11 26 1 26 12 27 1 27 12 28 1 28 13 29 1 29 13 30 1 30 13 31 1