@MOLECULE l-leucinal 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.7324 1.4607 -0.3136 O.2 1 LEU11111111 -0.4400 2 N -1.7142 -1.6872 0.0982 N.3 1 LEU11111111 -0.6425 3 CG 1.6329 0.1301 -0.4524 C.3 1 LEU11111111 -0.0541 4 CB 0.2640 -0.4407 -0.8696 C.3 1 LEU11111111 -0.3386 5 CA -0.7125 -0.6210 0.3046 C.3 1 LEU11111111 -0.0584 6 CD1 1.4855 1.4552 0.3008 C.3 1 LEU11111111 -0.4587 7 CD2 2.4280 -0.8780 0.3858 C.3 1 LEU11111111 -0.4580 8 C -1.5523 0.6411 0.5485 C.2 1 LEU11111111 0.3503 9 HG 2.2086 0.3283 -1.3937 H 1 LEU11111111 0.1332 10 HB1 0.4199 -1.4074 -1.3833 H 1 LEU11111111 0.1393 11 HB2 -0.1903 0.2305 -1.6300 H 1 LEU11111111 0.1678 12 HA -0.1413 -0.8640 1.2387 H 1 LEU11111111 0.1566 13 HD11 0.8350 2.1509 -0.2467 H 1 LEU11111111 0.1597 14 HD12 2.4559 1.9465 0.4313 H 1 LEU11111111 0.1453 15 HD13 1.0546 1.3169 1.2966 H 1 LEU11111111 0.1388 16 HD21 3.4273 -0.4919 0.6186 H 1 LEU11111111 0.1473 17 HD22 2.5585 -1.8263 -0.1455 H 1 LEU11111111 0.1416 18 HD23 1.9375 -1.0972 1.3395 H 1 LEU11111111 0.1415 19 H1 -1.2965 -2.6034 0.1310 H 1 LEU11111111 0.2551 20 H2 -2.1997 -1.5829 -0.7804 H 1 LEU11111111 0.2568 21 H -2.0002 0.7436 1.5422 H 1 LEU11111111 0.1169 @BOND 1 11 4 1 2 9 3 1 3 10 4 1 4 4 3 1 5 4 5 1 6 20 2 1 7 3 6 1 8 3 7 1 9 1 8 2 10 13 6 1 11 17 7 1 12 2 19 1 13 2 5 1 14 6 14 1 15 6 15 1 16 5 8 1 17 5 12 1 18 7 16 1 19 7 18 1 20 8 21 1