@MOLECULE 3-methyl-l-valine 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 OXT -1.8679 1.1252 0.6327 O.3 1 UNL11111111 -0.5602 2 O -2.0076 -0.5250 -0.8576 O.2 1 UNL11111111 -0.5196 3 N 0.0354 -1.9004 0.6075 N.3 1 UNL11111111 -0.6253 4 C 1.1195 0.2522 -0.0912 C.3 1 UNL11111111 0.1289 5 CA -0.0757 -0.4376 0.6506 C.3 1 UNL11111111 -0.0353 6 C 2.4164 -0.1329 0.6316 C.3 1 UNL11111111 -0.4580 7 C 0.9278 1.7739 -0.0172 C.3 1 UNL11111111 -0.4750 8 C 1.1922 -0.1857 -1.5587 C.3 1 UNL11111111 -0.4748 9 C -1.3923 0.0100 0.0267 C.2 1 UNL11111111 0.5854 10 HA -0.0488 -0.1192 1.7299 H 1 UNL11111111 0.1781 11 H 3.2953 0.2512 0.1050 H 1 UNL11111111 0.1439 12 H 2.4427 0.2571 1.6541 H 1 UNL11111111 0.1449 13 H 2.5200 -1.2254 0.7018 H 1 UNL11111111 0.1681 14 H 0.7270 2.1100 1.0066 H 1 UNL11111111 0.1543 15 H 0.0908 2.1137 -0.6379 H 1 UNL11111111 0.1534 16 H 1.8233 2.3008 -0.3647 H 1 UNL11111111 0.1515 17 H 1.5048 -1.2318 -1.6556 H 1 UNL11111111 0.1524 18 H 1.9219 0.4164 -2.1122 H 1 UNL11111111 0.1525 19 H 0.2280 -0.0786 -2.0702 H 1 UNL11111111 0.1571 20 H1 0.0557 -2.2551 -0.3381 H 1 UNL11111111 0.2654 21 H2 -0.7102 -2.3548 1.1118 H 1 UNL11111111 0.2581 22 HXT -2.7290 1.4450 0.2660 H 1 UNL11111111 0.3542 @BOND 1 18 8 1 2 19 8 1 3 17 8 1 4 8 4 1 5 2 9 2 6 15 7 1 7 16 7 1 8 20 3 1 9 4 7 1 10 4 6 1 11 4 5 1 12 7 14 1 13 9 1 1 14 9 5 1 15 11 6 1 16 22 1 1 17 3 5 1 18 3 21 1 19 6 13 1 20 6 12 1 21 5 10 1