@MOLECULE butanoyl 5,5-dimethylhexanoate 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 6.5407 -0.9058 -0.0197 C.3 1 UNL111111111111 -0.4389 2 C 5.3617 0.0437 0.1753 C.3 1 UNL111111111111 -0.2339 3 C 4.0333 -0.6916 -0.0313 C.3 1 UNL111111111111 -0.3509 4 C 2.8890 0.2386 0.2215 C.2 1 UNL111111111111 0.6398 5 O 2.8863 1.3257 0.7149 O.2 1 UNL111111111111 -0.4330 6 O 1.7219 -0.4006 -0.1426 O.3 1 UNL111111111111 -0.5675 7 C 0.5503 0.2819 -0.4052 C.2 1 UNL111111111111 0.6419 8 O 0.5496 1.4242 -0.7503 O.2 1 UNL111111111111 -0.4309 9 C -0.5919 -0.6744 -0.2635 C.3 1 UNL111111111111 -0.3518 10 C -1.9118 0.1014 -0.1949 C.3 1 UNL111111111111 -0.2527 11 C -3.0938 -0.8669 -0.0919 C.3 1 UNL111111111111 -0.2972 12 C -4.4519 -0.1604 0.1346 C.3 1 UNL111111111111 0.1321 13 C -4.7385 0.8469 -0.9882 C.3 1 UNL111111111111 -0.4667 14 C -5.5533 -1.2383 0.1302 C.3 1 UNL111111111111 -0.4742 15 C -4.4679 0.5600 1.4912 C.3 1 UNL111111111111 -0.4661 16 H 7.4951 -0.3805 0.1093 H 1 UNL111111111111 0.1472 17 H 6.5231 -1.7284 0.7043 H 1 UNL111111111111 0.1432 18 H 6.5454 -1.3459 -1.0233 H 1 UNL111111111111 0.1440 19 H 5.3941 0.4948 1.1884 H 1 UNL111111111111 0.1537 20 H 5.4358 0.8993 -0.5264 H 1 UNL111111111111 0.1505 21 H 3.9697 -1.1129 -1.0574 H 1 UNL111111111111 0.1799 22 H 3.9571 -1.5698 0.6459 H 1 UNL111111111111 0.1797 23 H -0.5914 -1.3816 -1.1210 H 1 UNL111111111111 0.1789 24 H -0.4586 -1.3096 0.6383 H 1 UNL111111111111 0.1795 25 H -1.8998 0.7932 0.6706 H 1 UNL111111111111 0.1533 26 H -2.0184 0.7490 -1.0892 H 1 UNL111111111111 0.1574 27 H -3.1534 -1.4776 -1.0127 H 1 UNL111111111111 0.1375 28 H -2.9221 -1.5829 0.7343 H 1 UNL111111111111 0.1379 29 H -4.6663 0.3775 -1.9743 H 1 UNL111111111111 0.1438 30 H -5.7455 1.2672 -0.8956 H 1 UNL111111111111 0.1439 31 H -4.0352 1.6866 -0.9675 H 1 UNL111111111111 0.1506 32 H -5.3844 -1.9875 0.9095 H 1 UNL111111111111 0.1427 33 H -6.5395 -0.7973 0.3091 H 1 UNL111111111111 0.1466 34 H -5.5991 -1.7601 -0.8306 H 1 UNL111111111111 0.1432 35 H -3.7467 1.3842 1.5205 H 1 UNL111111111111 0.1493 36 H -5.4548 0.9864 1.7002 H 1 UNL111111111111 0.1439 37 H -4.2240 -0.1234 2.3106 H 1 UNL111111111111 0.1433 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 12 14 1 14 12 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 9 23 1 23 9 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 13 29 1 29 13 30 1 30 13 31 1 31 14 32 1 32 14 33 1 33 14 34 1 34 15 35 1 35 15 36 1 36 15 37 1