@MOLECULE 3-(methylsulfanyl)-l-valine 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.4850 0.6750 0.6754 S.3 1 UNL1111111111 -0.0655 2 O 1.3903 1.8160 -0.5415 O.3 1 UNL1111111111 -0.5645 3 OXT 2.1416 0.4387 1.0458 O.2 1 UNL1111111111 -0.5017 4 N 1.5114 -1.5955 -1.0146 N.3 1 UNL1111111111 -0.6285 5 C -0.5961 -0.8570 0.0824 C.3 1 UNL1111111111 0.0707 6 CA 0.6670 -0.4309 -0.7186 C.3 1 UNL1111111111 -0.0357 7 C -1.4960 -1.6955 -0.8151 C.3 1 UNL1111111111 -0.4604 8 C -0.2478 -1.6209 1.3550 C.3 1 UNL1111111111 -0.4702 9 C 1.4603 0.6088 0.0714 C.2 1 UNL1111111111 0.5925 10 C -1.8602 1.6113 -0.8388 C.3 1 UNL1111111111 -0.4913 11 HA 0.3469 0.0125 -1.7052 H 1 UNL1111111111 0.1793 12 H -1.8356 -1.1605 -1.7088 H 1 UNL1111111111 0.1470 13 H -2.3869 -2.0569 -0.2862 H 1 UNL1111111111 0.1581 14 H -0.9518 -2.5847 -1.1772 H 1 UNL1111111111 0.1746 15 H -1.1257 -1.8004 1.9918 H 1 UNL1111111111 0.1646 16 H 0.1611 -2.6141 1.1193 H 1 UNL1111111111 0.1609 17 H 0.5016 -1.1026 1.9740 H 1 UNL1111111111 0.1751 18 H1 1.8763 -2.0311 -0.1795 H 1 UNL1111111111 0.2683 19 H2 2.2728 -1.3688 -1.6351 H 1 UNL1111111111 0.2615 20 H -2.4165 1.0191 -1.5704 H 1 UNL1111111111 0.1592 21 H -0.9510 2.0022 -1.3124 H 1 UNL1111111111 0.1731 22 H -2.4839 2.4690 -0.5538 H 1 UNL1111111111 0.1740 23 H 1.8580 2.5401 -0.0555 H 1 UNL1111111111 0.3588 @BOND 1 1 5 1 2 1 10 1 3 2 9 1 4 2 23 1 5 3 9 2 6 4 6 1 7 4 18 1 8 4 19 1 9 5 6 1 10 5 7 1 11 5 8 1 12 6 9 1 13 6 11 1 14 7 12 1 15 7 13 1 16 7 14 1 17 8 15 1 18 8 16 1 19 8 17 1 20 10 20 1 21 10 21 1 22 10 22 1