@MOLECULE SLV 3 2 1 0 0 SMALL DFTBCharge @ATOM 1 O 1.0600 -0.0690 -0.0430 oh 1 SLV -0.7148507914 2 H 2.0190 -0.0500 -0.0420 ho 0 SLV 0.3574253951 3 H1 0.7580 0.8400 0.0140 ho 0 SLV 0.3574253963 @BOND 1 1 2 1 2 1 3 1 @SUBSTRUCTURE 1 SLV 1 TEMP 0 **** **** 0 ROOT