@MOLECULE S-butyl 3,3-dimethylpentanethioate 35 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.4492 0.2545 0.0119 C.3 1 UNL11111111 -0.4332 2 C 4.0713 0.9154 0.0056 C.3 1 UNL11111111 -0.2816 3 C 2.8932 -0.0953 -0.0018 C.3 1 UNL11111111 0.1416 4 C 2.9343 -0.9464 -1.2751 C.3 1 UNL11111111 -0.4722 5 C 2.9492 -0.9883 1.2414 C.3 1 UNL11111111 -0.4721 6 C 1.5893 0.7544 0.0198 C.3 1 UNL11111111 -0.4074 7 C 0.3300 -0.0468 0.0039 C.2 1 UNL11111111 0.4623 8 O 0.2183 -1.2379 -0.0015 O.2 1 UNL11111111 -0.4359 9 S -1.1757 0.9930 -0.0045 S.3 1 UNL11111111 -0.1607 10 C -2.4984 -0.2849 -0.0094 C.3 1 UNL11111111 -0.2922 11 C -3.8640 0.3914 0.0116 C.3 1 UNL11111111 -0.2708 12 C -4.9697 -0.6777 0.0048 C.3 1 UNL11111111 -0.2479 13 C -6.3525 -0.0276 0.0005 C.3 1 UNL11111111 -0.4388 14 H 6.2444 1.0084 -0.0044 H 1 UNL11111111 0.1382 15 H 5.6004 -0.3601 0.9062 H 1 UNL11111111 0.1448 16 H 5.5943 -0.3916 -0.8613 H 1 UNL11111111 0.1449 17 H 3.9825 1.5752 0.8899 H 1 UNL11111111 0.1344 18 H 3.9905 1.5755 -0.8793 H 1 UNL11111111 0.1346 19 H 3.8489 -1.5474 -1.3245 H 1 UNL11111111 0.1488 20 H 2.0942 -1.6529 -1.3131 H 1 UNL11111111 0.1664 21 H 2.8937 -0.3300 -2.1779 H 1 UNL11111111 0.1423 22 H 2.9337 -0.4028 2.1651 H 1 UNL11111111 0.1422 23 H 2.1017 -1.6865 1.2728 H 1 UNL11111111 0.1667 24 H 3.8572 -1.6012 1.2525 H 1 UNL11111111 0.1490 25 H 1.6068 1.4080 0.9210 H 1 UNL11111111 0.1807 26 H 1.6053 1.4512 -0.8484 H 1 UNL11111111 0.1804 27 H -2.3818 -0.9263 -0.9038 H 1 UNL11111111 0.1659 28 H -2.3656 -0.9494 0.8660 H 1 UNL11111111 0.1664 29 H -3.9802 1.0350 0.9066 H 1 UNL11111111 0.1485 30 H -3.9951 1.0621 -0.8612 H 1 UNL11111111 0.1487 31 H -4.8590 -1.3340 -0.8796 H 1 UNL11111111 0.1376 32 H -4.8643 -1.3373 0.8871 H 1 UNL11111111 0.1375 33 H -6.4882 0.6374 0.8609 H 1 UNL11111111 0.1438 34 H -6.5152 0.5674 -0.9053 H 1 UNL11111111 0.1436 35 H -7.1452 -0.7837 0.0421 H 1 UNL11111111 0.1435 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 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 1 14 1 14 1 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 4 19 1 19 4 20 1 20 4 21 1 21 5 22 1 22 5 23 1 23 5 24 1 24 6 25 1 25 6 26 1 26 10 27 1 27 10 28 1 28 11 29 1 29 11 30 1 30 12 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 13 35 1