@MOLECULE (2R)-2-isopentylsulfanylpentane 33 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.5981 0.2792 0.4174 C.3 1 UNL11 -0.0586 2 C 4.0705 -1.1193 0.0036 C.3 1 UNL11 -0.4539 3 C 4.6515 1.3213 0.0192 C.3 1 UNL11 -0.4560 4 C 2.2517 0.6287 -0.2529 C.3 1 UNL11 -0.2813 5 C 1.1036 -0.1465 0.3852 C.3 1 UNL11 -0.3049 6 S -0.4401 0.2308 -0.5458 S.3 1 UNL11 -0.1028 7 C -1.6906 -0.8458 0.3057 C.3 1 UNL11 -0.1105 8 H -1.5933 -0.6819 1.4031 H 1 UNL11 0.1443 9 C -1.4458 -2.3141 -0.0193 C.3 1 UNL11 -0.4572 10 C -3.0826 -0.4122 -0.1637 C.3 1 UNL11 -0.2814 11 C -3.5314 0.9095 0.4754 C.3 1 UNL11 -0.2510 12 C -4.9597 1.2562 0.0535 C.3 1 UNL11 -0.4390 13 H 3.4698 0.3059 1.5259 H 1 UNL11 0.1289 14 H 4.1906 -1.1963 -1.0827 H 1 UNL11 0.1469 15 H 5.0368 -1.3617 0.4588 H 1 UNL11 0.1431 16 H 3.3599 -1.8931 0.3110 H 1 UNL11 0.1402 17 H 4.7994 1.3484 -1.0658 H 1 UNL11 0.1464 18 H 4.3601 2.3271 0.3397 H 1 UNL11 0.1428 19 H 5.6214 1.0993 0.4769 H 1 UNL11 0.1436 20 H 2.0743 1.7205 -0.1696 H 1 UNL11 0.1492 21 H 2.3216 0.4194 -1.3390 H 1 UNL11 0.1525 22 H 1.2963 -1.2334 0.3573 H 1 UNL11 0.1508 23 H 0.9782 0.1347 1.4450 H 1 UNL11 0.1488 24 H -0.4635 -2.6629 0.3210 H 1 UNL11 0.1470 25 H -2.1941 -2.9537 0.4681 H 1 UNL11 0.1487 26 H -1.5068 -2.5160 -1.0976 H 1 UNL11 0.1596 27 H -3.1303 -0.3364 -1.2683 H 1 UNL11 0.1521 28 H -3.8136 -1.2061 0.0961 H 1 UNL11 0.1441 29 H -3.4687 0.8400 1.5772 H 1 UNL11 0.1324 30 H -2.8497 1.7335 0.1871 H 1 UNL11 0.1500 31 H -5.2817 2.2066 0.4938 H 1 UNL11 0.1412 32 H -5.0409 1.3550 -1.0350 H 1 UNL11 0.1441 33 H -5.6726 0.4882 0.3714 H 1 UNL11 0.1400 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 7 10 1 10 10 11 1 11 11 12 1 12 1 13 1 13 2 14 1 14 2 15 1 15 2 16 1 16 3 17 1 17 3 18 1 18 3 19 1 19 4 20 1 20 4 21 1 21 5 22 1 22 5 23 1 23 9 24 1 24 9 25 1 25 9 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 12 33 1