@MOLECULE [(2S)-2-methylpentanoyl] hexanoate 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 7.0045 -0.7435 -0.2493 C.3 1 UNL11111111 -0.4434 2 C 5.8081 0.1813 -0.0276 C.3 1 UNL11111111 -0.2481 3 C 4.4875 -0.5806 -0.2055 C.3 1 UNL11111111 -0.2702 4 C 3.2947 0.3701 -0.0583 C.3 1 UNL11111111 -0.2581 5 C 1.9767 -0.4036 -0.1491 C.3 1 UNL11111111 -0.3507 6 C 0.8193 0.5453 -0.1140 C.2 1 UNL11111111 0.6381 7 O 0.8052 1.7348 -0.2074 O.2 1 UNL11111111 -0.4286 8 O -0.3401 -0.1989 -0.0330 O.3 1 UNL11111111 -0.5625 9 C -1.5328 0.3170 0.4253 C.2 1 UNL11111111 0.6239 10 O -1.5833 1.3019 1.0969 O.2 1 UNL11111111 -0.4330 11 C -2.6446 -0.6137 0.0007 C.3 1 UNL11111111 -0.1588 12 H -2.4187 -1.0238 -1.0169 H 1 UNL11111111 0.1707 13 C -2.6958 -1.7605 1.0114 C.3 1 UNL11111111 -0.4380 14 C -3.9544 0.1875 -0.0445 C.3 1 UNL11111111 -0.2754 15 C -5.0705 -0.6006 -0.7396 C.3 1 UNL11111111 -0.2447 16 C -6.3663 0.2100 -0.7600 C.3 1 UNL11111111 -0.4391 17 H 7.9509 -0.2073 -0.1159 H 1 UNL11111111 0.1426 18 H 7.0008 -1.5817 0.4560 H 1 UNL11111111 0.1419 19 H 7.0061 -1.1634 -1.2613 H 1 UNL11111111 0.1422 20 H 5.8560 0.6246 0.9855 H 1 UNL11111111 0.1366 21 H 5.8537 1.0336 -0.7324 H 1 UNL11111111 0.1375 22 H 4.4659 -1.0696 -1.1974 H 1 UNL11111111 0.1368 23 H 4.4237 -1.3978 0.5370 H 1 UNL11111111 0.1367 24 H 3.3513 0.9141 0.9056 H 1 UNL11111111 0.1523 25 H 3.3319 1.1567 -0.8396 H 1 UNL11111111 0.1564 26 H 1.9331 -1.0071 -1.0818 H 1 UNL11111111 0.1796 27 H 1.8935 -1.1412 0.6779 H 1 UNL11111111 0.1787 28 H -3.4810 -2.4807 0.7516 H 1 UNL11111111 0.1539 29 H -1.7458 -2.3097 1.0434 H 1 UNL11111111 0.1559 30 H -2.9087 -1.4011 2.0265 H 1 UNL11111111 0.1571 31 H -4.2635 0.4695 0.9816 H 1 UNL11111111 0.1571 32 H -3.7927 1.1498 -0.5720 H 1 UNL11111111 0.1534 33 H -4.7699 -0.8583 -1.7728 H 1 UNL11111111 0.1340 34 H -5.2393 -1.5643 -0.2229 H 1 UNL11111111 0.1338 35 H -7.1709 -0.3391 -1.2611 H 1 UNL11111111 0.1394 36 H -6.7104 0.4429 0.2543 H 1 UNL11111111 0.1449 37 H -6.2382 1.1610 -1.2902 H 1 UNL11111111 0.1468 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 11 12 1 12 11 13 1 13 11 14 1 14 14 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 4 24 1 24 4 25 1 25 5 26 1 26 5 27 1 27 13 28 1 28 13 29 1 29 13 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