@MOLECULE pentyl propan-2-yl sulfide 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.0857 0.4578 0.1308 C.3 1 UNL111111111 -0.4392 2 C 3.8588 -0.3855 -0.2176 C.3 1 UNL111111111 -0.2491 3 C 2.5703 0.3382 0.1951 C.3 1 UNL111111111 -0.2709 4 C 1.3337 -0.5091 -0.1441 C.3 1 UNL111111111 -0.2650 5 C 0.0697 0.2378 0.2723 C.3 1 UNL111111111 -0.3092 6 S -1.4042 -0.7574 -0.2049 S.3 1 UNL111111111 -0.1017 7 C -2.8050 0.3127 0.3860 C.3 1 UNL111111111 -0.0870 8 C -2.8893 1.6058 -0.4140 C.3 1 UNL111111111 -0.4573 9 C -4.0816 -0.5068 0.2450 C.3 1 UNL111111111 -0.4493 10 H 5.1421 0.6565 1.2068 H 1 UNL111111111 0.1422 11 H 6.0126 -0.0492 -0.1590 H 1 UNL111111111 0.1405 12 H 5.0657 1.4256 -0.3827 H 1 UNL111111111 0.1423 13 H 3.8427 -0.5998 -1.3029 H 1 UNL111111111 0.1354 14 H 3.9202 -1.3698 0.2841 H 1 UNL111111111 0.1353 15 H 2.5936 0.5592 1.2782 H 1 UNL111111111 0.1372 16 H 2.5110 1.3180 -0.3145 H 1 UNL111111111 0.1371 17 H 1.3250 -0.7342 -1.2296 H 1 UNL111111111 0.1497 18 H 1.4019 -1.4893 0.3688 H 1 UNL111111111 0.1490 19 H 0.0596 0.4139 1.3621 H 1 UNL111111111 0.1498 20 H 0.0216 1.2262 -0.2181 H 1 UNL111111111 0.1505 21 H -2.6227 0.5439 1.4610 H 1 UNL111111111 0.1417 22 H -3.0003 1.4217 -1.4915 H 1 UNL111111111 0.1599 23 H -3.7588 2.2013 -0.1040 H 1 UNL111111111 0.1499 24 H -2.0057 2.2411 -0.2808 H 1 UNL111111111 0.1451 25 H -4.0507 -1.4365 0.8293 H 1 UNL111111111 0.1561 26 H -4.9498 0.0633 0.6029 H 1 UNL111111111 0.1496 27 H -4.2914 -0.7812 -0.7978 H 1 UNL111111111 0.1574 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 5 19 1 19 5 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 8 24 1 24 9 25 1 25 9 26 1 26 9 27 1