@MOLECULE [(2S)-2-methylbutanoyl] 5,5-dimethylhexanoate 40 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 6.1165 -0.8233 0.9792 C.3 1 UNL11111111 -0.4357 2 C 5.1031 0.1368 0.3620 C.3 1 UNL11111111 -0.2532 3 C 3.7754 -0.5734 0.0519 C.3 1 UNL11111111 -0.1565 4 H 3.4819 -1.2156 0.9214 H 1 UNL11111111 0.1708 5 C 3.8611 -1.4345 -1.2090 C.3 1 UNL11111111 -0.4373 6 C 2.7091 0.4745 -0.1779 C.2 1 UNL11111111 0.6163 7 O 2.8287 1.6113 -0.5173 O.2 1 UNL11111111 -0.4266 8 O 1.4878 -0.1228 0.0398 O.3 1 UNL11111111 -0.5600 9 C 0.2821 0.5453 0.0512 C.2 1 UNL11111111 0.6323 10 O 0.1944 1.7345 0.0532 O.2 1 UNL11111111 -0.4238 11 C -0.8005 -0.4898 0.1071 C.3 1 UNL11111111 -0.3509 12 C -2.1723 0.1843 0.0060 C.3 1 UNL11111111 -0.2525 13 C -3.2866 -0.8618 0.1031 C.3 1 UNL11111111 -0.2980 14 C -4.7092 -0.2543 0.0586 C.3 1 UNL11111111 0.1320 15 C -4.9330 0.5141 -1.2520 C.3 1 UNL11111111 -0.4664 16 C -5.7216 -1.4136 0.1362 C.3 1 UNL11111111 -0.4741 17 C -4.9361 0.6834 1.2538 C.3 1 UNL11111111 -0.4665 18 H 5.7619 -1.2283 1.9336 H 1 UNL11111111 0.1431 19 H 6.3286 -1.6710 0.3185 H 1 UNL11111111 0.1429 20 H 7.0698 -0.3170 1.1737 H 1 UNL11111111 0.1462 21 H 4.9266 0.9890 1.0503 H 1 UNL11111111 0.1516 22 H 5.5144 0.5920 -0.5609 H 1 UNL11111111 0.1533 23 H 2.9110 -1.9454 -1.4114 H 1 UNL11111111 0.1550 24 H 4.1150 -0.8387 -2.0950 H 1 UNL11111111 0.1562 25 H 4.6335 -2.2064 -1.1054 H 1 UNL11111111 0.1541 26 H -0.6627 -1.2340 -0.7057 H 1 UNL11111111 0.1776 27 H -0.7126 -1.0707 1.0505 H 1 UNL11111111 0.1785 28 H -2.2812 0.9445 0.8058 H 1 UNL11111111 0.1563 29 H -2.2497 0.7465 -0.9458 H 1 UNL11111111 0.1535 30 H -3.1818 -1.5940 -0.7200 H 1 UNL11111111 0.1374 31 H -3.1743 -1.4408 1.0395 H 1 UNL11111111 0.1373 32 H -4.7228 -0.1128 -2.1242 H 1 UNL11111111 0.1435 33 H -5.9687 0.8598 -1.3363 H 1 UNL11111111 0.1439 34 H -4.2910 1.3995 -1.3158 H 1 UNL11111111 0.1502 35 H -5.6077 -1.9829 1.0636 H 1 UNL11111111 0.1428 36 H -6.7513 -1.0427 0.1049 H 1 UNL11111111 0.1467 37 H -5.5995 -2.1088 -0.6998 H 1 UNL11111111 0.1428 38 H -4.2844 1.5628 1.2068 H 1 UNL11111111 0.1501 39 H -5.9685 1.0473 1.2810 H 1 UNL11111111 0.1440 40 H -4.7402 0.1758 2.2035 H 1 UNL11111111 0.1432 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 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 12 13 1 13 13 14 1 14 14 15 1 15 14 16 1 16 14 17 1 17 1 18 1 18 1 19 1 19 1 20 1 20 2 21 1 21 2 22 1 22 5 23 1 23 5 24 1 24 5 25 1 25 11 26 1 26 11 27 1 27 12 28 1 28 12 29 1 29 13 30 1 30 13 31 1 31 15 32 1 32 15 33 1 33 15 34 1 34 16 35 1 35 16 36 1 36 16 37 1 37 17 38 1 38 17 39 1 39 17 40 1