@MOLECULE hexanoyl 2,2-dimethylpentanoate 40 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 6.3267 -0.3271 0.1436 C.3 1 UNL11111111 -0.4401 2 C 5.0814 0.5411 -0.0417 C.3 1 UNL11111111 -0.2414 3 C 3.8143 -0.2982 0.1520 C.3 1 UNL11111111 -0.2902 4 C 2.5111 0.5059 -0.0336 C.3 1 UNL11111111 0.0354 5 C 2.3916 1.6413 0.9869 C.3 1 UNL11111111 -0.4530 6 C 2.3777 1.0367 -1.4620 C.3 1 UNL11111111 -0.4511 7 C 1.3647 -0.4631 0.2378 C.2 1 UNL11111111 0.6084 8 O 1.4129 -1.5595 0.7075 O.2 1 UNL11111111 -0.4393 9 O 0.1660 0.1449 -0.0631 O.3 1 UNL11111111 -0.5528 10 C -0.9978 -0.5651 -0.2729 C.2 1 UNL11111111 0.6352 11 O -0.9963 -1.7163 -0.5877 O.2 1 UNL11111111 -0.4294 12 C -2.1486 0.3818 -0.1242 C.3 1 UNL11111111 -0.3506 13 C -3.4650 -0.3971 -0.0524 C.3 1 UNL11111111 -0.2573 14 C -4.6549 0.5674 -0.0017 C.3 1 UNL11111111 -0.2703 15 C -5.9694 -0.2037 0.1791 C.3 1 UNL11111111 -0.2482 16 C -7.1596 0.7542 0.2268 C.3 1 UNL11111111 -0.4434 17 H 7.2425 0.2565 0.0027 H 1 UNL11111111 0.1385 18 H 6.3661 -0.7637 1.1482 H 1 UNL11111111 0.1457 19 H 6.3501 -1.1543 -0.5752 H 1 UNL11111111 0.1459 20 H 5.0998 1.3817 0.6770 H 1 UNL11111111 0.1335 21 H 5.0907 0.9993 -1.0484 H 1 UNL11111111 0.1339 22 H 3.8225 -1.1540 -0.5536 H 1 UNL11111111 0.1546 23 H 3.8243 -0.7586 1.1618 H 1 UNL11111111 0.1579 24 H 3.1414 2.4198 0.8039 H 1 UNL11111111 0.1548 25 H 1.4067 2.1244 0.9365 H 1 UNL11111111 0.1601 26 H 2.5357 1.2828 2.0132 H 1 UNL11111111 0.1545 27 H 2.4397 0.2301 -2.2025 H 1 UNL11111111 0.1547 28 H 1.4190 1.5506 -1.6130 H 1 UNL11111111 0.1610 29 H 3.1709 1.7568 -1.6943 H 1 UNL11111111 0.1532 30 H -2.0149 1.0153 0.7788 H 1 UNL11111111 0.1786 31 H -2.1537 1.0914 -0.9798 H 1 UNL11111111 0.1781 32 H -3.5570 -1.0766 -0.9243 H 1 UNL11111111 0.1570 33 H -3.4672 -1.0604 0.8353 H 1 UNL11111111 0.1517 34 H -4.5289 1.2902 0.8260 H 1 UNL11111111 0.1368 35 H -4.6978 1.1703 -0.9281 H 1 UNL11111111 0.1365 36 H -6.1009 -0.9292 -0.6463 H 1 UNL11111111 0.1373 37 H -5.9322 -0.8052 1.1074 H 1 UNL11111111 0.1369 38 H -8.1013 0.2108 0.3648 H 1 UNL11111111 0.1426 39 H -7.0687 1.4678 1.0532 H 1 UNL11111111 0.1420 40 H -7.2476 1.3323 -0.6997 H 1 UNL11111111 0.1421 @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 13 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 5 24 1 24 5 25 1 25 5 26 1 26 6 27 1 27 6 28 1 28 6 29 1 29 12 30 1 30 12 31 1 31 13 32 1 32 13 33 1 33 14 34 1 34 14 35 1 35 15 36 1 36 15 37 1 37 16 38 1 38 16 39 1 39 16 40 1