@MOLECULE 2,2-dimethylpropanoyl (3S)-3-methylhexanoate 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.7498 -0.3830 0.0206 C.3 1 UNL11111111 -0.4568 2 C 3.4909 0.4844 0.1063 C.3 1 UNL11111111 0.0563 3 C 3.4524 1.2588 1.4275 C.3 1 UNL11111111 -0.4543 4 C 3.4170 1.4372 -1.0885 C.3 1 UNL11111111 -0.4516 5 C 2.2874 -0.4471 0.0904 C.2 1 UNL11111111 0.6125 6 O 2.2515 -1.6262 0.2737 O.2 1 UNL11111111 -0.4399 7 O 1.1340 0.2884 -0.0778 O.3 1 UNL11111111 -0.5549 8 C -0.0280 -0.2708 -0.5662 C.2 1 UNL11111111 0.6430 9 O -0.0152 -1.2403 -1.2639 O.2 1 UNL11111111 -0.4384 10 C -1.1798 0.5940 -0.1603 C.3 1 UNL11111111 -0.3695 11 C -2.4538 -0.2616 -0.0078 C.3 1 UNL11111111 -0.0627 12 H -2.5782 -0.8831 -0.9313 H 1 UNL11111111 0.1542 13 C -2.3167 -1.1924 1.1994 C.3 1 UNL11111111 -0.4581 14 C -3.6717 0.6687 0.1373 C.3 1 UNL11111111 -0.2876 15 C -4.9869 -0.0983 -0.0573 C.3 1 UNL11111111 -0.2455 16 C -6.1789 0.8583 -0.0663 C.3 1 UNL11111111 -0.4441 17 H 4.7972 -1.1092 0.8435 H 1 UNL11111111 0.1634 18 H 4.7800 -0.9606 -0.9125 H 1 UNL11111111 0.1597 19 H 5.6575 0.2284 0.0629 H 1 UNL11111111 0.1523 20 H 4.3070 1.9404 1.5087 H 1 UNL11111111 0.1546 21 H 2.5403 1.8635 1.5122 H 1 UNL11111111 0.1593 22 H 3.4872 0.5875 2.2942 H 1 UNL11111111 0.1550 23 H 3.3860 0.8930 -2.0402 H 1 UNL11111111 0.1549 24 H 2.5208 2.0700 -1.0452 H 1 UNL11111111 0.1609 25 H 4.2877 2.1021 -1.1180 H 1 UNL11111111 0.1522 26 H -0.9598 1.1376 0.7823 H 1 UNL11111111 0.1803 27 H -1.3240 1.3814 -0.9309 H 1 UNL11111111 0.1762 28 H -2.1636 -0.6373 2.1303 H 1 UNL11111111 0.1446 29 H -3.2119 -1.8112 1.3294 H 1 UNL11111111 0.1493 30 H -1.4692 -1.8809 1.0778 H 1 UNL11111111 0.1592 31 H -3.6633 1.1588 1.1279 H 1 UNL11111111 0.1395 32 H -3.6138 1.4875 -0.6049 H 1 UNL11111111 0.1362 33 H -4.9569 -0.6710 -1.0040 H 1 UNL11111111 0.1377 34 H -5.1122 -0.8489 0.7461 H 1 UNL11111111 0.1362 35 H -7.1229 0.3144 -0.1838 H 1 UNL11111111 0.1423 36 H -6.2429 1.4288 0.8664 H 1 UNL11111111 0.1417 37 H -6.1109 1.5779 -0.8897 H 1 UNL11111111 0.1422 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 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 15 16 1 16 1 17 1 17 1 18 1 18 1 19 1 19 3 20 1 20 3 21 1 21 3 22 1 22 4 23 1 23 4 24 1 24 4 25 1 25 10 26 1 26 10 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