@MOLECULE (+)-l-alliin 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 S1 0.9260 -0.1036 -0.2699 S.O 1 <1> 1.1268 2 O1 1.0943 0.4268 -1.6409 O.2 1 <1> -0.7806 3 O2 -2.1550 -1.6150 -0.7903 O.3 1 <1> -0.5420 4 O3 -2.9455 -0.9068 1.1708 O.2 1 <1> -0.5212 5 N1 -2.6891 1.7629 0.0605 N.3 1 <1> -0.6335 6 C1 -0.4456 0.8949 0.4690 C.3 1 <1> -0.5395 7 C2 -1.7616 0.6761 -0.2804 C.3 1 <1> 0.0346 8 C3 2.2976 0.6371 0.7288 C.3 1 <1> -0.5223 9 C4 -2.3506 -0.6692 0.1527 C.2 1 <1> 0.5702 10 C5 3.3455 -0.4029 0.8888 C.2 1 <1> -0.1138 11 C6 4.3925 -0.5153 0.0700 C.2 1 <1> -0.3109 12 H1 -0.1991 1.9771 0.4227 H 1 <1> 0.1948 13 H2 -0.5452 0.6511 1.5394 H 1 <1> 0.1693 14 H3 -1.5958 0.6919 -1.3991 H 1 <1> 0.2002 15 H4 1.9348 0.9972 1.7053 H 1 <1> 0.1629 16 H5 2.6852 1.5333 0.2040 H 1 <1> 0.1828 17 H6 -2.9549 1.7603 1.0339 H 1 <1> 0.2667 18 H7 -3.5140 1.7697 -0.5166 H 1 <1> 0.2623 19 H8 3.2104 -1.0779 1.7357 H 1 <1> 0.1408 20 H9 -2.5140 -2.5063 -0.5539 H 1 <1> 0.3540 21 H10 5.1560 -1.2694 0.1800 H 1 <1> 0.1437 22 H11 4.5663 0.1302 -0.7789 H 1 <1> 0.1547 @BOND 1 1 2 2 2 1 6 1 3 1 8 1 4 3 9 1 5 3 20 1 6 4 9 2 7 5 7 1 8 5 17 1 9 5 18 1 10 6 7 1 11 6 12 1 12 6 13 1 13 7 9 1 14 7 14 1 15 8 10 1 16 8 15 1 17 8 16 1 18 10 11 2 19 10 19 1 20 11 21 1 21 11 22 1