@MOLECULE SLV 3 2 1 0 0 SMALL bcc @ATOM 1 O -3.6160 1.6820 -0.0060 oh 1 SLV -0.383000 2 H -2.6270 1.6400 0.0040 ho 0 SLV 0.191000 3 H1 -3.9050 0.7620 0.2180 ho 0 SLV 0.191000 @BOND 1 1 2 1 2 1 3 1 @SUBSTRUCTURE 1 SLV 1 TEMP 0 **** **** 0 ROOT