PcDNIW,trac`uk/S(ֳq, J[BT[5c!Hfqdnob*  bmys CCC OHHHHNTApQC Alkene C CarbonylH O Carbonylg#rSpTNIpX[zxF9~ ˗q1gxG`wcw~xS L6z%uRSMcPiDNIWRSMcSMApIAMtAtomsCBALAtomstcAp#XTtActual MeasurementCRPprohsCBALActualtpOp#XTtOptimal MeasurementCRPprohsCBALOptimalLUQpTLQtQualityCBALQuality Measurement Measurements%dh1WEVcWEVc( soppSTEpVNFpGSMcPiDNIWGSMcGSMpTXETMessage CBALMessageSMApIAMtAtoms&\CBALAtomsMessageMessages 3 >p8jPi System: 1 2 3 4 6Note: Some parameters are not finalized (Quality = 3). s Iteration 51: Minimization terminated normally because the gradient norm is less than the minimum gradient norm  Stretch: 0.0196  Bend: 0.2905  Stretch-Bend: 0.0137  Torsion: 1.6616  Non-1,4 VDW: 0.0868  1,4 VDW: 0.9721 Total: 3.0443 %dh1WEVcWEVc( soppSTEpVNFpPURGPiDNIWPURGmanpTdCtNameCBALNameIFRp#XTtReference NumberCRPprohsCBALRef #lclfBGRcColorCBALColorSMApIAMtAtomshCBALAtomsGroupGroupsACHO?  %dh1WEVcWEVc( soppSTEpVNFptaMp.{A ?|yJ+?hԿ8{?h6?;GI&?ޚ?5eusEI??yr?XR}ZO?,Sy5qV\?PASp.`ff????noCp.`ff????PYTp+S&lBdahSdHnRZpXDDVp2roCpceRpSpAptnCpxPBp NRTpVS#pDPSpIPSpCCPptAPpMZPpsMPpLBPpOBPpCPPpFWTp SystemSWTp PrlCfnpm DNIWVSSp DNIWPlbLDNIWSystem VDMptAMpPSSpWDVpPSDpWDVptDwVDNIWw lcSpHdnbpDNIW* sVBRsVCMsVsMsVBSsVbMsVTMTMsVdWTMtHsMsOrSpDNIWdnbpDNIW*