@MOLECULE heptane-3-thione 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.4869 -0.6045 -0.0300 C.3 1 UNL11111111 -0.4247 2 C 2.0708 -1.1748 -0.0010 C.3 1 UNL11111111 -0.2983 3 C 0.9564 -0.1680 0.0115 C.2 1 UNL11111111 0.1126 4 S 1.1800 1.4180 0.0063 S.2 1 UNL11111111 -0.2085 5 C -0.3901 -0.8288 0.0367 C.3 1 UNL11111111 -0.3267 6 C -1.6007 0.1120 -0.0056 C.3 1 UNL11111111 -0.2563 7 C -2.9052 -0.6990 -0.0032 C.3 1 UNL11111111 -0.2538 8 C -4.1166 0.2331 -0.0194 C.3 1 UNL11111111 -0.4382 9 H 3.7019 0.0074 0.8557 H 1 UNL11111111 0.1570 10 H 4.2329 -1.4077 -0.0567 H 1 UNL11111111 0.1401 11 H 3.6594 0.0270 -0.9113 H 1 UNL11111111 0.1578 12 H 1.9396 -1.8515 -0.8770 H 1 UNL11111111 0.1585 13 H 1.9702 -1.8366 0.8906 H 1 UNL11111111 0.1586 14 H -0.4640 -1.5433 -0.8150 H 1 UNL11111111 0.1609 15 H -0.4636 -1.4642 0.9496 H 1 UNL11111111 0.1621 16 H -1.5893 0.8024 0.8602 H 1 UNL11111111 0.1528 17 H -1.5641 0.7574 -0.9047 H 1 UNL11111111 0.1522 18 H -2.9371 -1.3730 -0.8796 H 1 UNL11111111 0.1321 19 H -2.9465 -1.3537 0.8873 H 1 UNL11111111 0.1320 20 H -4.1330 0.8840 0.8623 H 1 UNL11111111 0.1450 21 H -4.1133 0.8800 -0.9042 H 1 UNL11111111 0.1452 22 H -5.0547 -0.3325 -0.0285 H 1 UNL11111111 0.1395 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1