@MOLECULE [(2S)-2-methylbutanoyl] 2,2-dimethylpentanoate 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.5886 -0.4310 -0.1277 C.3 1 UNL111111111 -0.4401 2 C 4.3524 0.4541 0.0365 C.3 1 UNL111111111 -0.2417 3 C 3.0821 -0.4024 0.0612 C.3 1 UNL111111111 -0.2897 4 C 1.7856 0.4290 0.1421 C.3 1 UNL111111111 0.0350 5 C 1.7221 1.2638 1.4238 C.3 1 UNL111111111 -0.4525 6 C 1.6069 1.3115 -1.0950 C.3 1 UNL111111111 -0.4515 7 C 0.6330 -0.5682 0.1967 C.2 1 UNL111111111 0.6073 8 O 0.6747 -1.7493 0.3639 O.2 1 UNL111111111 -0.4373 9 O -0.5651 0.1076 0.1086 O.3 1 UNL111111111 -0.5489 10 C -1.7264 -0.4914 -0.3227 C.2 1 UNL111111111 0.6188 11 O -1.7273 -1.5032 -0.9558 O.2 1 UNL111111111 -0.4362 12 C -2.8872 0.3958 0.0628 C.3 1 UNL111111111 -0.1568 13 H -2.6484 0.9373 1.0134 H 1 UNL111111111 0.1704 14 C -3.0786 1.4090 -1.0665 C.3 1 UNL111111111 -0.4383 15 C -4.1243 -0.4917 0.2739 C.3 1 UNL111111111 -0.2518 16 C -5.2549 0.2779 0.9515 C.3 1 UNL111111111 -0.4352 17 H 5.6776 -1.1527 0.6924 H 1 UNL111111111 0.1458 18 H 5.5538 -0.9996 -1.0642 H 1 UNL111111111 0.1458 19 H 6.5061 0.1667 -0.1405 H 1 UNL111111111 0.1384 20 H 4.4351 1.0445 0.9684 H 1 UNL111111111 0.1333 21 H 4.3070 1.1891 -0.7889 H 1 UNL111111111 0.1341 22 H 3.0494 -1.0476 -0.8404 H 1 UNL111111111 0.1547 23 H 3.1252 -1.1064 0.9177 H 1 UNL111111111 0.1574 24 H 2.5080 2.0280 1.4389 H 1 UNL111111111 0.1544 25 H 0.7599 1.7850 1.5154 H 1 UNL111111111 0.1605 26 H 1.8522 0.6444 2.3195 H 1 UNL111111111 0.1545 27 H 1.6439 0.7247 -2.0207 H 1 UNL111111111 0.1546 28 H 0.6450 1.8407 -1.0772 H 1 UNL111111111 0.1603 29 H 2.3924 2.0733 -1.1570 H 1 UNL111111111 0.1533 30 H -3.9051 2.0950 -0.8449 H 1 UNL111111111 0.1547 31 H -2.1780 2.0179 -1.2157 H 1 UNL111111111 0.1525 32 H -3.3112 0.9174 -2.0201 H 1 UNL111111111 0.1578 33 H -4.4651 -0.9046 -0.6970 H 1 UNL111111111 0.1544 34 H -3.8535 -1.3764 0.8865 H 1 UNL111111111 0.1500 35 H -4.9507 0.6678 1.9297 H 1 UNL111111111 0.1434 36 H -5.5891 1.1275 0.3452 H 1 UNL111111111 0.1428 37 H -6.1266 -0.3675 1.1144 H 1 UNL111111111 0.1459 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 4 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 12 13 1 13 12 14 1 14 12 15 1 15 15 16 1 16 1 17 1 17 1 18 1 18 1 19 1 19 2 20 1 20 2 21 1 21 3 22 1 22 3 23 1 23 5 24 1 24 5 25 1 25 5 26 1 26 6 27 1 27 6 28 1 28 6 29 1 29 14 30 1 30 14 31 1 31 14 32 1 32 15 33 1 33 15 34 1 34 16 35 1 35 16 36 1 36 16 37 1