@MOLECULE pentanoyl 3,3-dimethylpentanoate 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 6.5393 -0.0998 0.4283 C.3 1 UNL11111111 -0.4386 2 C 5.3116 0.7755 0.1769 C.3 1 UNL11111111 -0.2471 3 C 4.0722 -0.0931 -0.0680 C.3 1 UNL11111111 -0.2562 4 C 2.8234 0.7789 -0.2367 C.3 1 UNL11111111 -0.3540 5 C 1.6339 -0.0941 -0.4883 C.2 1 UNL11111111 0.6463 6 O 1.5746 -1.1525 -1.0385 O.2 1 UNL11111111 -0.4379 7 O 0.4990 0.5556 -0.0507 O.3 1 UNL11111111 -0.5706 8 C -0.6349 -0.1355 0.3429 C.2 1 UNL11111111 0.6589 9 O -0.5495 -1.2490 0.7659 O.2 1 UNL11111111 -0.4420 10 C -1.8005 0.7915 0.2309 C.3 1 UNL11111111 -0.3889 11 C -3.1575 0.0473 0.0890 C.3 1 UNL11111111 0.1368 12 C -3.0800 -0.9387 -1.0812 C.3 1 UNL11111111 -0.4743 13 C -3.4736 -0.6974 1.3896 C.3 1 UNL11111111 -0.4731 14 C -4.2272 1.1349 -0.1881 C.3 1 UNL11111111 -0.2779 15 C -5.6514 0.5876 -0.2754 C.3 1 UNL11111111 -0.4319 16 H 6.4147 -0.7194 1.3240 H 1 UNL11111111 0.1457 17 H 6.7323 -0.7750 -0.4134 H 1 UNL11111111 0.1462 18 H 7.4389 0.5083 0.5735 H 1 UNL11111111 0.1395 19 H 5.1446 1.4455 1.0417 H 1 UNL11111111 0.1343 20 H 5.4915 1.4387 -0.6903 H 1 UNL11111111 0.1340 21 H 4.2188 -0.7279 -0.9660 H 1 UNL11111111 0.1579 22 H 3.9320 -0.8022 0.7721 H 1 UNL11111111 0.1514 23 H 2.6627 1.4168 0.6585 H 1 UNL11111111 0.1790 24 H 2.9466 1.4863 -1.0848 H 1 UNL11111111 0.1777 25 H -1.8212 1.4483 1.1277 H 1 UNL11111111 0.1799 26 H -1.6554 1.4781 -0.6318 H 1 UNL11111111 0.1813 27 H -2.3392 -1.7289 -0.8948 H 1 UNL11111111 0.1665 28 H -4.0390 -1.4435 -1.2428 H 1 UNL11111111 0.1520 29 H -2.8071 -0.4414 -2.0170 H 1 UNL11111111 0.1454 30 H -3.5989 -0.0120 2.2326 H 1 UNL11111111 0.1416 31 H -4.3941 -1.2847 1.2993 H 1 UNL11111111 0.1507 32 H -2.6752 -1.4064 1.6519 H 1 UNL11111111 0.1711 33 H -4.1833 1.9032 0.6075 H 1 UNL11111111 0.1335 34 H -3.9808 1.6582 -1.1322 H 1 UNL11111111 0.1355 35 H -5.7482 -0.1705 -1.0605 H 1 UNL11111111 0.1454 36 H -5.9686 0.1286 0.6677 H 1 UNL11111111 0.1447 37 H -6.3643 1.3878 -0.5046 H 1 UNL11111111 0.1372 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 10 11 1 11 11 12 1 12 11 13 1 13 11 14 1 14 14 15 1 15 1 16 1 16 1 17 1 17 1 18 1 18 2 19 1 19 2 20 1 20 3 21 1 21 3 22 1 22 4 23 1 23 4 24 1 24 10 25 1 25 10 26 1 26 12 27 1 27 12 28 1 28 12 29 1 29 13 30 1 30 13 31 1 31 13 32 1 32 14 33 1 33 14 34 1 34 15 35 1 35 15 36 1 36 15 37 1