PcDNIW,tracMS>DXb04S'YN8a*.s;2ѹa2Ĝ5JmېfN6LՅWydnobT       bmys<CCOOCOCHHHHHHLpLpNTApC Alkane C CarbonylH Lp Lone Pair  O Carbonyl O Carboxyl#rSp TNIpJ[\V5t} n||6z` zs@zn_>~nl Nn`l mcR  oTj  Hoj c:djcdORTSRSMcPiDNIWRSMcSMApIAMtAtomsCBALAtomstcAp#XTtActual MeasurementCRPprohsCBALActualtpOp#XTtOptimal MeasurementCRPprohsCBALOptimalLUQpTLQtQualityCBALQuality Measurement Measurements%dh1WEVcWEVc( soppSTEpVNFpGSMcPiDNIWGSMcGSMpTXETMessage CBALMessageSMApIAMtAtoms&\CBALAtomsMessageMessages bH7i1c:Warning: Arbitrary dihedral chosen for C(2)-O(3)-C(5)-O(6) :Warning: Arbitrary dihedral chosen for O(4)-C(2)-O(3)-C(5) Adding lone pairs to O(3) 7Warning: Some parameters are unconfirmed (Quality = 2). s Iteration 268: Minimization terminated normally because the gradient norm is less than the minimum gradient norm  Stretch: 0.3876  Bend: 5.2008  Stretch-Bend: 0.4092  Torsion: -0.9720  Non-1,4 VDW: 0.6750  1,4 VDW: 2.4101  Dipole/Dipole: 9.9551 Total: 18.0659 %dh1 WEVcWEVc( sopp STEpVNFptaMp?????PASp.`ff????noCp.`ff????PYTp+S&lBdahSdBnRZpXDDVp2roCpceRp*SpAptnCp*xPBp NRTp*VS#pDPSpIPSpCCPp*tAPpMZPp*sMPpLBPp*OBPpCPPp*FWTp SystemSWTp PrlCfnpm DNIWVSSp DNIWPlbLDNIWSystem VDMp^tAMpPSSpWDVpPSDpWDVptDwVDNIWw lcSpBdnbpDNIW& sVBRsVCMsVsMsVBSsVbMsVTMTMsVdWTMtHsMsSOrSpDNIWdnbpDNIW&