@MOLECULE isopropyl propyl sulfide 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.6432 -0.4518 0.1709 C.3 1 UNL111111111 -0.4383 2 C 2.4304 0.4118 -0.1870 C.3 1 UNL111111111 -0.2412 3 C 1.1459 -0.2772 0.2669 C.3 1 UNL111111111 -0.3085 4 S -0.2979 0.7467 -0.2402 S.3 1 UNL111111111 -0.1068 5 C -1.7307 -0.2519 0.3971 C.3 1 UNL111111111 -0.0853 6 C -2.9790 0.6055 0.2288 C.3 1 UNL111111111 -0.4484 7 C -1.8651 -1.5714 -0.3508 C.3 1 UNL111111111 -0.4575 8 H 4.5755 0.0285 -0.1479 H 1 UNL111111111 0.1445 9 H 3.7137 -0.6197 1.2512 H 1 UNL111111111 0.1435 10 H 3.5970 -1.4325 -0.3155 H 1 UNL111111111 0.1435 11 H 2.5323 1.4098 0.2860 H 1 UNL111111111 0.1466 12 H 2.4182 0.5953 -1.2810 H 1 UNL111111111 0.1472 13 H 1.0633 -1.2822 -0.1830 H 1 UNL111111111 0.1507 14 H 1.1395 -0.4107 1.3624 H 1 UNL111111111 0.1498 15 H -1.5502 -0.4478 1.4792 H 1 UNL111111111 0.1416 16 H -3.1843 0.8437 -0.8240 H 1 UNL111111111 0.1575 17 H -3.8647 0.0819 0.6136 H 1 UNL111111111 0.1494 18 H -2.9116 1.5567 0.7742 H 1 UNL111111111 0.1562 19 H -1.9701 -1.4263 -1.4347 H 1 UNL111111111 0.1601 20 H -1.0074 -2.2352 -0.1917 H 1 UNL111111111 0.1446 21 H -2.7565 -2.1202 -0.0172 H 1 UNL111111111 0.1505 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1