REMARK TITLE Acetate REMARK CHARGE-VALUE -1 # To be manually modified REMARK MULTIPLICITY-VALUE 1 REMARK REMARK REORIENT 1 5 7 | 7 5 1 REMARK REMARK Atoms to be removed from the final Tripos .mol2 file: REMARK INTER-MCC 0.0 | 1 2 | 1 2 3 4 | 18 19 20 21 22 23 24 25 REMARK ATOM 1 C1 ACE 1 1.337 -0.050 -0.000 C1 # No "CT" atom name for the carbon atom and ATOM 2 H11 ACE 1 1.711 -1.070 -0.000 H11 # hydrogens not made chemically equivalent as ATOM 3 H12 ACE 1 1.722 0.473 -0.873 H12 # those 4 atoms are involved in an inter-mcc ATOM 4 H13 ACE 1 1.722 0.473 0.873 H13 # => to decrease the RRMS value of the fit. ATOM 5 C2 ACE 1 -0.217 0.001 -0.000 C ATOM 6 O3 ACE 1 -0.691 1.142 0.000 O ATOM 7 O3 ACE 1 -0.793 -1.089 0.000 OXT CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 CONECT 4 1 CONECT 5 1 6 7 CONECT 6 5 CONECT 7 5 END