@MOLECULE S-cyclobutyl 3-methylbutanethioate 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.1448 0.0881 -0.3539 C.3 1 UNL1111 -0.0331 2 C -4.2945 -0.8881 -0.6264 C.3 1 UNL1111 -0.4609 3 C -3.5789 1.1537 0.6557 C.3 1 UNL1111 -0.4587 4 C -1.9199 -0.6926 0.1701 C.3 1 UNL1111 -0.3875 5 C -0.6700 0.1188 0.0595 C.2 1 UNL1111 0.4484 6 O -0.6042 1.2737 -0.2473 O.2 1 UNL1111 -0.4309 7 S 0.8441 -0.8257 0.4423 S.3 1 UNL1111 -0.1602 8 C 2.1612 0.3945 0.1236 C.3 1 UNL1111 -0.1383 9 C 3.4701 0.1029 0.9014 C.3 1 UNL1111 -0.2769 10 C 4.2340 -0.0386 -0.4427 C.3 1 UNL1111 -0.2725 11 C 2.9157 0.2191 -1.2196 C.3 1 UNL1111 -0.2775 12 H -2.8635 0.5948 -1.3117 H 1 UNL1111 0.1457 13 H -5.1884 -0.3552 -0.9705 H 1 UNL1111 0.1483 14 H -4.0337 -1.6156 -1.4016 H 1 UNL1111 0.1429 15 H -4.5764 -1.4445 0.2743 H 1 UNL1111 0.1456 16 H -4.4337 1.7288 0.2828 H 1 UNL1111 0.1454 17 H -3.8706 0.7158 1.6152 H 1 UNL1111 0.1418 18 H -2.7678 1.8703 0.8457 H 1 UNL1111 0.1613 19 H -2.0926 -0.9956 1.2262 H 1 UNL1111 0.1824 20 H -1.8212 -1.6482 -0.3910 H 1 UNL1111 0.1797 21 H 1.7681 1.4168 0.2746 H 1 UNL1111 0.1727 22 H 3.8047 0.9330 1.5312 H 1 UNL1111 0.1466 23 H 3.4772 -0.7991 1.5199 H 1 UNL1111 0.1519 24 H 5.0108 0.7122 -0.6044 H 1 UNL1111 0.1416 25 H 4.6731 -1.0247 -0.6118 H 1 UNL1111 0.1421 26 H 2.5916 -0.6154 -1.8479 H 1 UNL1111 0.1529 27 H 2.9211 1.1172 -1.8450 H 1 UNL1111 0.1473 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 8 11 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1