# Minimized with a chisquare of 0.000948. ################################################################################ # # File: thy # Date: 08-Dec-97 13:27:45 # # This file was created by software developed by the # Nucleic Acid Database Project # # H. M. Berman, W. K. Olson, D. L. Beveridge, J. D. Westbrook, A. Gelbin, # T. Demeny, S. H. Shieh, A. R. Srinivasan, and B. Schneider. (1992). # The Nucleic Acid Database: A Comprehensive Relational Database of # Three-Dimensional Structures of Nucleic Acids. Biophys J., 63, 751-759. # # Questions or comments should be directed to: # # # ndbadmin@ndbserver.rutgers.edu # ################################################################################ data_thy # _chem_comp.type base _chem_comp.id thy _chem_comp.parent thy _chem_comp.name thymine _chem_comp.formula 'H5 C6 N2 O2 ' _chem_comp.formula_weight 137.12 _chem_comp.number_atoms_all 15 _chem_comp.number_atoms_nh 10 _chem_comp.ndb_formal_charge 0 _chem_comp.model_details 'Model constructed for thymine with an N1-glycosidic linkage.' # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.substruct_code _chem_comp_atom.charge _chem_comp_atom.model_cartn_x _chem_comp_atom.model_cartn_y _chem_comp_atom.model_cartn_z thy N1 N base 0 0.7932 1.5843 3.7985 thy C2 C base 0 -0.2743 0.9925 3.1603 thy N3 N base 0 0.0344 -0.1609 2.4816 thy C4 C base 0 1.2731 -0.7657 2.3799 thy C5 C base 0 2.3472 -0.0871 3.0675 thy C6 C base 0 2.0583 1.0381 3.7333 thy O2 O base 0 -1.4050 1.4469 3.1910 thy O4 O base 0 1.3929 -1.8045 1.7357 thy C5M C base 0 3.7276 -0.6647 3.0061 thy C1* C base 0 0.5520 2.8279 4.5486 thy H3 H base 0 . . . thy H6 H base 0 . . . thy HC5MA H base 0 . . . thy HC5MB H base 0 . . . thy HC5MC H base 0 . . . # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd thy N1 C2 sing 1.3773 0.0086 thy C2 N3 sing 1.3734 0.0079 thy N3 C4 sing 1.3821 0.0084 thy C4 C5 sing 1.4446 0.0088 thy C5 C6 doub 1.3390 0.0064 thy C6 N1 sing 1.3796 0.0072 thy C2 O2 doub 1.2190 0.0079 thy C4 O4 doub 1.2282 0.0090 thy C5 C5M sing 1.4977 0.0071 thy N3 H3 sing . . thy C6 H6 sing . . thy N1 C1* sing 1.4721 0.0133 thy C5M HC5MA sing . . thy C5M HC5MB sing . . thy C5M HC5MC sing . . # loop_ _ndb_chem_comp_bond.comp_id _ndb_chem_comp_bond.atom_id_1 _ndb_chem_comp_bond.atom_id_2 _ndb_chem_comp_bond.csd_bond_order _ndb_chem_comp_bond.dbsearch_id _ndb_chem_comp_bond.value_dist_calc _ndb_chem_comp_bond.value_dist _ndb_chem_comp_bond.value_dist_delta thy N1 C2 '1 ' thy 1.3773 1.3773 0.0000 thy C2 N3 '1 ' thy 1.3734 1.3734 0.0000 thy N3 C4 '1 ' thy 1.3821 1.3821 0.0000 thy C4 C5 '1 ' thy 1.4446 1.4446 0.0000 thy C5 C6 '2 ' thy 1.3390 1.3390 0.0000 thy C6 N1 '1 ' thy 1.3796 1.3796 0.0000 thy C2 O2 '2 ' thy 1.2190 1.2190 0.0000 thy C4 O4 '2 ' thy 1.2282 1.2282 0.0000 thy C5 C5M '1 ' thy 1.4977 1.4977 0.0000 thy N3 H3 1 thy . . . thy C6 H6 1 thy . . . thy N1 C1* '1 ' thy 1.4721 1.4721 0.0000 thy C5M HC5MA 1 thy . . . thy C5M HC5MB 1 thy . . . thy C5M HC5MC 1 thy . . . # loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd _chem_comp_angle.value_dist _chem_comp_angle.value_dist_esd thy C6 N1 C2 121.22 0.51 2.40 0.01 thy N1 C2 N3 114.54 0.59 2.31 0.01 thy C2 N3 C4 127.22 0.53 2.47 0.01 thy N3 C4 C5 115.18 0.61 2.39 0.01 thy C4 C5 C6 118.08 0.51 2.39 0.01 thy C5 C6 N1 123.63 0.56 2.40 0.01 thy N1 C2 O2 123.17 0.83 2.28 0.01 thy N3 C2 O2 122.28 0.63 2.27 0.01 thy N3 C4 O4 119.75 0.65 2.26 0.01 thy C5 C4 O4 125.07 0.74 2.37 0.01 thy C4 C5 C5M 118.99 0.57 2.54 0.01 thy C6 C5 C5M 122.91 0.60 2.49 0.01 thy C6 N1 C1* 120.52 1.53 2.48 0.03 thy C2 N1 C1* 118.11 1.57 2.44 0.02 # loop_ _chem_comp_tor.id _chem_comp_tor.comp_id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 N1-C2-N3-C4 thy N1 C2 N3 C4 C2-N3-C4-C5 thy C2 N3 C4 C5 N3-C4-C5-C6 thy N3 C4 C5 C6 C4-C5-C6-N1 thy C4 C5 C6 N1 C5-C6-N1-C2 thy C5 C6 N1 C2 C6-N1-C2-N3 thy C6 N1 C2 N3 C6-N1-C2-O2 thy C6 N1 C2 O2 C4-N3-C2-O2 thy C4 N3 C2 O2 C2-N3-C4-O4 thy C2 N3 C4 O4 C6-C5-C4-O4 thy C6 C5 C4 O4 O4-C4-C5-C5M thy O4 C4 C5 C5M N3-C4-C5-C5M thy N3 C4 C5 C5M N1-C6-C5-C5M thy N1 C6 C5 C5M C5-C6-N1-C1* thy C5 C6 N1 C1* O2-C2-N1-C1* thy O2 C2 N1 C1* N3-C2-N1-C1* thy N3 C2 N1 C1* # loop_ _ndb_chem_comp_angle.comp_id _ndb_chem_comp_angle.atom_id_1 _ndb_chem_comp_angle.atom_id_2 _ndb_chem_comp_angle.atom_id_3 _ndb_chem_comp_angle.dbsearch_id _ndb_chem_comp_angle.value_angle_calc _ndb_chem_comp_angle.value_angle _ndb_chem_comp_angle.value_angle_delta thy C6 N1 C2 thy 121.24 121.22 -0.02 thy N1 C2 N3 thy 114.56 114.54 -0.02 thy C2 N3 C4 thy 127.24 127.22 -0.02 thy N3 C4 C5 thy 115.20 115.18 -0.02 thy C4 C5 C6 thy 118.10 118.08 -0.02 thy C5 C6 N1 thy 123.65 123.63 -0.02 thy N1 C2 O2 thy 123.16 123.17 0.01 thy N3 C2 O2 thy 122.28 122.28 0.00 thy N3 C4 O4 thy 119.74 119.75 0.01 thy C5 C4 O4 thy 125.06 125.07 0.01 thy C4 C5 C5M thy 118.99 118.99 0.00 thy C6 C5 C5M thy 122.91 122.91 0.00 thy C6 N1 C1* thy 120.58 120.52 -0.06 thy C2 N1 C1* thy 118.17 118.11 -0.06 # loop_ _ndb_chem_comp_tor.comp_id _ndb_chem_comp_tor.id _ndb_chem_comp_tor.dbsearch_id _ndb_chem_comp_tor.value_angle_calc _ndb_chem_comp_tor.value_angle _ndb_chem_comp_tor.value_angle_delta thy N1-C2-N3-C4 thy 359.99 359.98 -0.01 thy C2-N3-C4-C5 thy 359.70 359.70 0.00 thy N3-C4-C5-C6 thy 0.30 0.30 0.00 thy C4-C5-C6-N1 thy 359.99 359.99 0.00 thy C5-C6-N1-C2 thy 359.67 359.67 0.00 thy C6-N1-C2-N3 thy 0.33 0.33 0.00 thy C6-N1-C2-O2 thy 180.25 180.25 0.00 thy C4-N3-C2-O2 thy 180.07 180.07 0.00 thy C2-N3-C4-O4 thy 179.80 179.80 0.00 thy C6-C5-C4-O4 thy 180.19 180.19 0.00 thy O4-C4-C5-C5M thy 0.26 0.26 0.00 thy N3-C4-C5-C5M thy 180.37 180.37 0.00 thy N1-C6-C5-C5M thy 179.92 179.92 0.00 thy C5-C6-N1-C1* thy 180.14 180.14 0.00 thy O2-C2-N1-C1* thy 359.79 359.79 0.00 thy N3-C2-N1-C1* thy 179.87 179.88 0.01 # loop_ _chem_comp_tor_value.comp_id _chem_comp_tor_value.tor_id _chem_comp_tor_value.angle _chem_comp_tor_value.angle_esd _chem_comp_tor_value.dist _chem_comp_tor_value.dist_esd thy N1-C2-N3-C4 359.98 2.89 2.79 0.01 thy C2-N3-C4-C5 359.70 3.25 2.84 0.01 thy N3-C4-C5-C6 0.30 2.52 2.66 0.01 thy C4-C5-C6-N1 359.99 1.37 2.79 0.01 thy C5-C6-N1-C2 359.67 2.27 2.84 0.01 thy C6-N1-C2-N3 0.33 2.74 2.66 0.01 thy C6-N1-C2-O2 180.25 2.64 3.53 0.01 thy C4-N3-C2-O2 180.07 2.74 3.57 0.01 thy C2-N3-C4-O4 179.80 2.86 3.55 0.01 thy C6-C5-C4-O4 180.19 2.21 3.54 0.01 thy O4-C4-C5-C5M 0.26 2.16 2.89 0.02 thy N3-C4-C5-C5M 180.37 2.35 3.76 0.01 thy N1-C6-C5-C5M 179.92 1.53 3.78 0.01 thy C5-C6-N1-C1* 180.14 4.18 3.73 0.02 thy O2-C2-N1-C1* 359.79 3.90 2.75 0.04 thy N3-C2-N1-C1* 179.88 3.85 3.67 0.02 # loop_ _ndb_constraint.name _ndb_constraint.label _ndb_constraint.db _ndb_constraint.dbsearch_id _ndb_constraint.text _ndb_constraint.test_number _ndb_constraint.description . (t1) csd thy 't1 *coordinates .gt. 0' 1 . . (t2) csd thy 't2 *rfact 0.0 - 0.06' 2 . . (t3) csd thy 't3 *sigf 1-2' 3 . . (t4) csd thy 't4 *maxatomicno .le. 30' 4 . . . csd thy 'screen -3 -4 -5 -6 -7 -8 -9 -10 -11 -12 -19 -20' . ;Screen 3 to 12 is for removal of transition metals, and 19 and 20 are lanthanides and actinides. The use of maxatomicno obviates most of these, but screens should make the search faster. ; # loop_ _ndb_dbitem.id _ndb_dbitem.dbsearch_id _ndb_dbitem.molecule_id _ndb_dbitem.r_factor _ndb_dbitem.sigma _ndb_dbitem.compound _ndb_dbitem.citation bicrua thy 1 4.10 0.001-0.005A 1,8-BIS(1-THYMINYL)-3,6-DIOXA-OCTANE 'J.P.BIDEAU,C.COURSEILLE,G.BRAVIC 1982, ACTA CRYSTALLOGR.,SECT.B, 38, 2075' bicrua thy 2 4.10 0.001-0.005A 1,8-BIS(1-THYMINYL)-3,6-DIOXA-OCTANE 'J.P.BIDEAU,C.COURSEILLE,G.BRAVIC 1982, ACTA CRYSTALLOGR.,SECT.B, 38, 2075' bicrua01 thy 1 3.43 0.001-0.005A 'TRANS-SYN-(1,1'-(ETHYLENEDIOXYDIETHYLENE)DITHYMINE)' ;C.G.SURESH,B.P.GANGAMANI,K.N.GANESH 1996, ACTA CRYSTALLOGR.,SECT.B (STR.SCI.), 52, 376 ; bicrua01 thy 2 3.43 0.001-0.005A 'TRANS-SYN-(1,1'-(ETHYLENEDIOXYDIETHYLENE)DITHYMINE)' ;C.G.SURESH,B.P.GANGAMANI,K.N.GANESH 1996, ACTA CRYSTALLOGR.,SECT.B (STR.SCI.), 52, 376 ; bolved thy 1 6.00 0.006-0.010A '1-((6-CHLORO-2-METHOXY-9-ACRIDINYL)-AMINOPENTYL)-THYMINE METHANOL SOLVATE' ;R.EL COUHEN,C.COURSEILLE,G.PRECIGOUX,J.F.CONSTANT,J.LHOMME 1983, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 39, 246 ; cezfoc thy 1 3.00 0.001-0.005A ;CALCIUM THYMIDINE-5'-PHOSPHATE DIHYDRATE ; 'T.SATO 1984, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 40, 736' clqunb10 thy 1 4.00 0.006-0.010A '9-(1-THYMINYLBUTOXY)-FURO(3,2-G)COUMARIN 9-(1-THYMINYLBUTOXY)-PSORALEN' ;C.COURSEILLE,G.BRAVIC,J.P.BIDEAU,J.LHOMME,J.L.DECOUT 1982, ACTA CRYSTALLOGR.,SECT.B, 38, 1252 ; dayvoo thy 1 4.50 0.001-0.005A '1-(2-HYDROXYETHYL)-THYMINE MONOHYDRATE' ;M.SHIBATA,A.TAKENAKA,Y.SASADA,M.OHKI 1985, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 41, 1356 ; dejsam thy 1 5.30 0.006-0.010A ;3'-O-BENZOYL-THYMIDINE MONOHYDRATE ; ;Y.YAMAGATA,H.MIYASHIRO,K.-I.TOMITA,T.ISHIDA,M.INOUE 1985, CHEM.PHARM.BULL., 33, 455 ; doxziz thy 1 5.70 0.001-0.005A 1-(2-(2-(4-HYDROXYPHENOL)-ETHYLTHIO)-ETHYL)-THYMINE ;Y.TSUCHIYA,A.TAKENAKA,Y.SASADA,M.OHKI 1986, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 42, 821 ; duksor thy 1 3.90 0.001-0.005A ;CIS-THYMIDINE-(3',5')-CYCLIC METHYLPHOSPHONATE ACETONE SOLVATE ; ;W.G.BENTRUDE,A.E.SOPCHIK,G.S.BAJWA,W.N.SETZER,W.S.SHELDRICK 1986, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 42, 1027 ; duxxez thy 1 3.40 0.001-0.005A 1-(3-(IMIDAZOL-1-YL)PROPYL)THYMINE 'M.GDANIEC,G.WENSKA 1986, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 42, 1604' firpol thy 1 5.30 0.006-0.010A ;TRANS-THYMIDINE-3',5'-CYCLIC PHENYL MONOPHOSPHATE ; ;K.A.NELSON,W.G.BENTRUDE,W.N.SETZER,J.P.HUTCHINSON 1987, J.AM.CHEM.SOC., 109, 4058 ; fixgau thy 1 3.50 0.001-0.005A ;3'-AZIDO-3'-DEOXYTHYMIDINE (ANTIVIRAL AGENT ACTIVE EXCLUSIVELY AGAINST RETROVIRUSES) ; ;G.V.GURSKAYA,E.N.TSAPKINA,N.V.SKAPTSOVA,A.A.KRAEVSKII,S.V.LINDEMAN,YU.T.STRUCHKOV 1986, DOKL.AKAD.NAUK SSSR, 291, 854 ; fixgau thy 2 3.50 0.001-0.005A ;3'-AZIDO-3'-DEOXYTHYMIDINE (ANTIVIRAL AGENT ACTIVE EXCLUSIVELY AGAINST RETROVIRUSES) ; ;G.V.GURSKAYA,E.N.TSAPKINA,N.V.SKAPTSOVA,A.A.KRAEVSKII,S.V.LINDEMAN,YU.T.STRUCHKOV 1986, DOKL.AKAD.NAUK SSSR, 291, 854 ; fixgau01 thy 1 2.80 0.001-0.005A ;3'-AZIDO-3'-DEOXYTHYMIDINE (AT 150 DEG.K, ANTIVIRAL AGENT ACTIVE EXCLUSIVELY AGAINST RETROVIRUSES) ; ;G.I.BIRNBAUM,J.GIZIEWICZ,E.J.GABE,TAI-SHUN LIN,W.H.PRUSOFF 1987, CAN.J.CHEM., 65, 2135 ; fixgau01 thy 2 2.80 0.001-0.005A ;3'-AZIDO-3'-DEOXYTHYMIDINE (AT 150 DEG.K, ANTIVIRAL AGENT ACTIVE EXCLUSIVELY AGAINST RETROVIRUSES) ; ;G.I.BIRNBAUM,J.GIZIEWICZ,E.J.GABE,TAI-SHUN LIN,W.H.PRUSOFF 1987, CAN.J.CHEM., 65, 2135 ; fixgau03 thy 1 3.70 0.001-0.005A ;3'-AZIDO-3'-DEOXYTHYMIDINE (AT 165 DEG.K, ANTI-HIV-1 AGENT, ANTIVIRAL AGENT ACTIVE EXCLUSIVELY AGAINST RETROVIRUSES.) AZT ; ;P.VAN ROEY,J.M.SALERNO,W.L.DUAX,C.K.CHU,M.K.AHN,R.F.SCHINAZI 1988, J.AM.CHEM.SOC., 110, 2277 ; fixgau03 thy 2 3.70 0.001-0.005A ;3'-AZIDO-3'-DEOXYTHYMIDINE (AT 165 DEG.K, ANTI-HIV-1 AGENT, ANTIVIRAL AGENT ACTIVE EXCLUSIVELY AGAINST RETROVIRUSES.) AZT ; ;P.VAN ROEY,J.M.SALERNO,W.L.DUAX,C.K.CHU,M.K.AHN,R.F.SCHINAZI 1988, J.AM.CHEM.SOC., 110, 2277 ; fixgau04 thy 1 4.00 0.001-0.005A ;3'-AZIDO-3'-DEOXYTHYMIDINE (ANTIVIRAL AGENT ACTIVE EXCLUSIVELY AGAINST RETROVIRUSES) ; 'R.PARTHASARATHY,H.KIM 1988, BIOCHEM.BIOPHYS.RES.COMM., 152, 351' fixgau04 thy 2 4.00 0.001-0.005A ;3'-AZIDO-3'-DEOXYTHYMIDINE (ANTIVIRAL AGENT ACTIVE EXCLUSIVELY AGAINST RETROVIRUSES) ; 'R.PARTHASARATHY,H.KIM 1988, BIOCHEM.BIOPHYS.RES.COMM., 152, 351' fixgau05 thy 1 6.00 0.006-0.010A ;3'-AZIDO-3'-DEOXYTHYMIDINE (ANTIVIRAL AGENT ACTIVE EXCLUSIVELY AGAINST RETROVIRUSES) ; ;I.DYER,J.N.LOW,P.TOLLIN,H.R.WILSON,R.A.HOWIE 1988, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 44, 767 ; fixgau05 thy 2 6.00 0.006-0.010A ;3'-AZIDO-3'-DEOXYTHYMIDINE (ANTIVIRAL AGENT ACTIVE EXCLUSIVELY AGAINST RETROVIRUSES) ; ;I.DYER,J.N.LOW,P.TOLLIN,H.R.WILSON,R.A.HOWIE 1988, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 44, 767 ; gebtem thy 1 3.30 0.001-0.005A '5'-ACETYLTHYMIDINE' 'T.SATO 1988, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 44, 691' gexxiq thy 1 4.90 0.001-0.005A ;3'-O-ACETYLTHYMIDINE (ORTHORHOMBIC FORM) ; ;R.S.ECCLESTON,C.C.WILSON,R.A.HOWIE 1988, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 44, 1424 ; gexxiq01 thy 1 5.00 0.006-0.010A ;3'-O-ACETYLTHYMIDINE (HEXAGONAL FORM) ; 'A.SCHOUTEN,J.A.KANTERS 1991, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 47, 1320' heknoa thy 1 5.70 0.006-0.010A 'BUTOXYCARBONYL-L-TRYPTOPHAN 2-THYMIN-1-YLETHYL ESTER' 'K.FUKUYAMA,M.IRIE-FUJII 1994, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 50, 1267' kagzex thy 1 5.70 0.006-0.010A ;1-(3-CYANO-2,3-DIDEOXY-BETA-D-ERYTHRO-PENTOFURANOSYL)THYMINE 5'-O-CAMPHANATE MONOHYDRATE ; ;C.W.GREENGRASS,D.W.T.HOOPLE,S.D.A.STREET,F.HAMILTON,M.S.MARRIOTT,J.BORDNER,A.G.DALGLEISH,H.MITSUYA,S.BRODER 1989, J.MED.CHEM., 32, 618 ; kasvef thy 1 3.90 0.006-0.010A ;S-PHENYL O-3'-THYMIDINYL METHYLPHOSPHONOTHIOATE TETRAHYDROFURAN SOLVATE ; ;W.K.-D.BRILL,M.H.CARUTHERS,R.C.HALTIWANGER 1989, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 45, 1639 ; katyin thy 1 5.40 0.001-0.005A ;3'-DEOXYTHYMIDINE (ANTIHIV-1 ACTIVITY) ; ;P.VAN ROEY,J.M.SALERNO,C.K.CHU,R.F.SCHINAZI 1989, PROC.NAT.ACAD.SCI.USA, 86, 3929 ; katyin thy 2 5.40 0.001-0.005A ;3'-DEOXYTHYMIDINE (ANTIHIV-1 ACTIVITY) ; ;P.VAN ROEY,J.M.SALERNO,C.K.CHU,R.F.SCHINAZI 1989, PROC.NAT.ACAD.SCI.USA, 86, 3929 ; kexkih thy 1 3.30 0.001-0.005A ;1-(2,3-DIDEOXY-2-FLUORO-BETA-D-ERYTHRO-PENTOFURANOSYL)THYMINE 3'-DEOXY-2'-FLUOROTHYMIDINE ; ;D.H.EVERAERT,O.M.PEETERS,N.M.BLATON,C.J.DE RANTER,A.VAN AERSCHOT,P.HERDEWIJN 1990, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 46, 1934 ; kexkih thy 2 3.30 0.001-0.005A ;1-(2,3-DIDEOXY-2-FLUORO-BETA-D-ERYTHRO-PENTOFURANOSYL)THYMINE 3'-DEOXY-2'-FLUOROTHYMIDINE ; ;D.H.EVERAERT,O.M.PEETERS,N.M.BLATON,C.J.DE RANTER,A.VAN AERSCHOT,P.HERDEWIJN 1990, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 46, 1934 ; kezruc thy 1 3.80 0.006-0.010A ;2',3'-LYXOANHYDROTHYMIDINE (RETROVIRUS REVERSE TRANSCRIPTASE INHIBITORY ACTIVITY.) ; ;G.V.GURSKAIA,A.V.BOCHKAREV,A.S.ZHDANOV,A.V.PAPCHIKHIN,P.P.PURYGIN,A.A.KRAEVSKII 1990, DOKL.AKAD.NAUK SSSR, 312, 101 ; kezruc thy 2 3.80 0.006-0.010A ;2',3'-LYXOANHYDROTHYMIDINE (RETROVIRUS REVERSE TRANSCRIPTASE INHIBITORY ACTIVITY.) ; ;G.V.GURSKAIA,A.V.BOCHKAREV,A.S.ZHDANOV,A.V.PAPCHIKHIN,P.P.PURYGIN,A.A.KRAEVSKII 1990, DOKL.AKAD.NAUK SSSR, 312, 101 ; kicjel thy 1 2.40 0.001-0.005A ;3'-AMINO-2',3'-DIDEOXYTHYMIDINE HYDROCHLORIDE ; ;G.V.GURSKAIA,E.N.TSAPKINA,S.V.LINDEMAN,YU.T.STRUCHKOV,A.A.KRAEVSKII 1988, DOKL.AKAD.NAUK SSSR, 303, 1378 ; kinhiy thy 1 4.80 0.001-0.005A '1-(2,3-DIDEOXY-ERYTHRO-BETA-D-HEXOPYRANOSYL)THYMINE DIOXANE SOLVATE' ;H.L.DE WINTER,N.M.BLATON,O.M.PEETERS,C.J.DE RANTER,A.VAN AERSCHOT,P.HERDEWIJN 1991, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 47, 838 ; kitsov thy 1 4.60 0.001-0.005A ;1-(2,4-DIFLUORO-3-HYDROXYMETHYLCYCLOPENTANYL)-5-METHYLPYRIMIDINE-2,3(1H,3H)-DIONE (WEAK ANTIVIRAL ACTIVITY) ; ;R.M.HIGHCOCK,H.HILPERT,P.L.MYERS,S.M.ROBERTS,R.STORER 1991, J.CHEM.SOC.,PERKIN TRANS.1,, 1127 ; kogbir thy 1 3.50 0.001-0.005A '3'-AMINO-3''-DEOXYTHYMIDINE' ;T.KOVACS,L.PARKANYI,I.PELCZER,F.CERVANTES-LEE,K.H.PANNELL,P.F.TORRENCE 1991, J.MED.CHEM., 34, 2595 ; kotcol thy 1 3.80 0.001-0.005A 1-ACETYLTHYMINE 'L.W.TARI,A.S.SECCO 1992, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 48, 905' kunnem thy 1 5.50 0.001-0.005A 'ALPHA-(1-THYMINYLMETHYL)-GAMMA-BUTYROLACTONE (ANALAGOUS TO ANTIAIDS AGENTS)' ;A.K.DAS,S.K.MAZUMDAR,N.DAS,S.K.TALAPATRA,P.SCHEINER,C.H.W.SCHWALBE 1993, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 49, 177 ; kuthow thy 1 2.30 0.001-0.005A '1-(3'-C-METHYL-2'-DEOXYRIBOFURANOSYL)THYMINE' ;A.V.BOCHKAREV,G.V.GURSKAYA,A.S.ZDANOV,E.M.KAZMINA,I.I.FEDOROV 1991, BIOORG.KHIM., 17, 1094 ; kuzxei thy 1 2.90 0.001-0.005A ;4'-THIOTHYMIDINE (ABSOLUTE CONFIGURATION) ; ;L.H.KOOLE,J.PLAVEC,HONGYING LIU,B.R.VINCENT,M.R.DYSON,P.L.COE,R.T.WALKER,G.W.HARDY,S.G.RAHIM,J.CHATTOPADHYAYA 1992, J.AM.CHEM.SOC., 114, 9936 ; ledran thy 1 5.65 0.001-0.005A 1-(2,3-DIDEOXY-2-FLUORO-3-C-METHYL-ALPHA-ARABINOFURANOSYL)THYMINE ;K.ARAKI,WEI QIN YUN,J.O'TOOLE,P.J.TOSCANO,J.T.WELCH 1993, CARBOHYDR.RES., 249, 139 ; ledrer thy 1 5.43 0.006-0.010A ;1-(2,3-DIDEOXY-2-FLUORO-3-METHYL-BETA-RIBOFURANOSYL)THYMINE (FOR STEREOISOMER SEE LEDRIV) ; ;K.ARAKI,WEI QIN YUN,J.O'TOOLE,P.J.TOSCANO,J.T.WELCH 1993, CARBOHYDR.RES., 249, 139 ; lepvor thy 1 3.35 0.001-0.005A '4'-THIOTHYMIDINE-4',4'-DIOXIDE' 'E.L.HANCOX,T.A.HAMOR,R.T.WALKER 1994, TETRAHEDRON LETT., 35, 1291' letjez thy 1 5.80 0.006-0.010A 1-(3-HYDROXY-4-HYDROXYMETHYL-4,5-METHANOCYCLOPENTYL)-5-METHYLURACIL 'K.-H.ALTMANN,R.KESSELRING,E.FRANCOTTE,G.RIHS 1994, TETRAHEDRON LETT., 35, 2331' methym01 thy 1 3.80 0.001-0.005A '1-METHYLTHYMINE (NEUTRON STUDY)' 'A.KVICK,T.F.KOETZLE,R.THOMAS 1974, J.CHEM.PHYS., 61, 2711' naglem thy 1 3.37 0.001-0.005A 'N-1--((2'-DEOXY-BETA-D-RIBO-PENTOFURANOSYL)METHYL)THYMINE' ;N.HOSSAIN,N.BLATON,O.PEETERS,J.ROZENSKI,P.A.HERDEWIJN 1996, TETRAHEDRON, 52, 5563 ; palwuz thy 1 3.87 0.006-0.010A '1-(2',3'-DIDEOXY-BETA-D-ERYTHRO-HEX-2'-ENOPYRANOSYL)THYMINE' 'L.W.TARI,A.S.SECCO 1992, CAN.J.CHEM., 70, 894' palwuz thy 2 3.87 0.006-0.010A '1-(2',3'-DIDEOXY-BETA-D-ERYTHRO-HEX-2'-ENOPYRANOSYL)THYMINE' 'L.W.TARI,A.S.SECCO 1992, CAN.J.CHEM., 70, 894' pizniv thy 1 4.80 0.006-0.010A '3'-METHYLAMINO-2',3'-DIDEOXYRIBOSYLTHYMINE' ;A.V.BOCHKAREV,M.V.YASKO,A.S.ZDANOV,I.I.FEDOROV,G.V.GURSKAYA 1992, BIOORG.KHIM., 18, 996 ; soddeu thy 1 3.00 0.001-0.005A '1-(2-DEOXY-2-FLUORO-BETA-D-ARABINOPYRANOSYL)THYMINE MONOHYDRATE' ;H.L.DE WINTER,N.M.BLATON,O.M.PETERS,C.J.DE RANTER,A.VAN AERSCHOT,P.HERDEWIJN 1991, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 47, 1693 ; sosbil thy 1 3.00 0.001-0.005A ;1-(2-AZIDO-2,3-DIDEOXY-BETA-D-ERYTHRO-PENTOFURANOSYL)THYMINE 2'-AZIDO-2',3'DIDEOXYTHYMIDINE ; ;A.VAN AERSCHOT,D.EVERAERT,G.GOSSELIN,O.PEETERS,N.BLATON,C.DE RANTER,J.-L.IMBACH,J.BALZARINI,E.DE CLERCQ,P.HERDEWIJN 1990, ANTIVIRAL RES., 14, 357 ; sulria thy 1 3.60 0.001-0.005A ;6'BETA-HYDROXY-5'BETA-1-(5-METHYLPYRIMIDINYL-2,4-DIONE)-5',6'-DIHYDROTHYMINE SESQUIHYDRATE ; 'H.KATZ,W.STALLINGS,J.P.GLUSKER 1993, PHOTOCHEM.PHOTOBIOL., 57, 609' tektos thy 1 3.70 0.001-0.005A '3'-DEOXY-2',3'-DIFLUOROTHYMIDINE' ;A.K.DAS,A.MUKHOPADHYAY,N.DAS,S.K.MAZUMDAR,V.BERTOLASI,A.VAN AERSCHOT 1996, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 52, 2615 ; thydin01 thy 1 4.40 0.001-0.005A ;THYMIDINE (FOR STEREOISOMER SEE THYMDN.) 1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-5-METHYLURACIL ; 'A.N.CHEKHLOV 1995, ZH.STRUKT.KHIM., 36, 178' tpataa thy 1 5.80 0.001-0.005A 'TRYPTAMINIUM 1-THYMINYL-ACETATE' 'T.ISHIDA,M.INOUE,K.TOMITA 1979, ACTA CRYSTALLOGR.,SECT.B, 35, 1642' trfutm thy 1 4.30 0.006-0.010A '(5'-TRYPTAMINOCARBONYL-2'-DEOXYRIBOFURANOSYL)-THYMINE' ;T.ISHIDA,S.MITOGUCHI,Y.MIYAMOTO,K.-I.TOMITA,M.INOUE 1980, BIOCHIM.BIOPHYS.ACTA, 609, 158 ; tymcxa thy 1 3.90 0.001-0.005A ;THYMIDINE 5'-CARBOXYLIC ACID ; 'D.SUCK,W.SAENGER,W.ROHDE 1974, BIOCHIM.BIOPHYS.ACTA, 361, 1' tymcxa thy 2 3.90 0.001-0.005A ;THYMIDINE 5'-CARBOXYLIC ACID ; 'D.SUCK,W.SAENGER,W.ROHDE 1974, BIOCHIM.BIOPHYS.ACTA, 361, 1' vabvid thy 1 5.60 0.006-0.010A ;N-BUTYLTHYMINE 2,7-BIS(PROPYLOXYCARBONYL)-3,6-NAPHTHYLDIOXY-(2,6-BIS(4-OXO-5-AZAPENTANE-1,5-DIYL)PYRIDINE) ; ;A.V.MUEHLDORF,D.VAN ENGEN,J.C.WARNER,A.D.HAMILTON 1988, J.AM.CHEM.SOC., 110, 6561 ; vevbut thy 1 3.50 0.006-0.010A ;3'-DEOXY-3'-FLUOROTHYMIDINE 1-(2,3-DIDEOXY-3-FLUORO-BETA-D-ERYTHRO-PENTOFURANSOYL)THYMINE ; ;D.H.EVERAERT,O.M.PEETERS,N.M.BLATON,C.J.DE RANTER 1990, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 46, 1730 ; vevbut thy 2 3.50 0.006-0.010A ;3'-DEOXY-3'-FLUOROTHYMIDINE 1-(2,3-DIDEOXY-3-FLUORO-BETA-D-ERYTHRO-PENTOFURANSOYL)THYMINE ; ;D.H.EVERAERT,O.M.PEETERS,N.M.BLATON,C.J.DE RANTER 1990, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 46, 1730 ; vevbut01 thy 1 4.10 0.001-0.005A ;3'-FLUORO-3'-DEOXYTHYMIDINE (ANTIHUMAN IMMUNODEFICIENCY VIRUS (HIV) ACTIVITY, AT 160 DEG.K) ; 'P.VAN ROEY,R.F.SCHINAZI 1990, ANTIVIRAL CHEMISTRY & CHEMOTHERAPY, 1, 93' vevbut01 thy 2 4.10 0.001-0.005A ;3'-FLUORO-3'-DEOXYTHYMIDINE (ANTIHUMAN IMMUNODEFICIENCY VIRUS (HIV) ACTIVITY, AT 160 DEG.K) ; 'P.VAN ROEY,R.F.SCHINAZI 1990, ANTIVIRAL CHEMISTRY & CHEMOTHERAPY, 1, 93' vevbut01 thy 3 4.10 0.001-0.005A ;3'-FLUORO-3'-DEOXYTHYMIDINE (ANTIHUMAN IMMUNODEFICIENCY VIRUS (HIV) ACTIVITY, AT 160 DEG.K) ; 'P.VAN ROEY,R.F.SCHINAZI 1990, ANTIVIRAL CHEMISTRY & CHEMOTHERAPY, 1, 93' vevbut01 thy 4 4.10 0.001-0.005A ;3'-FLUORO-3'-DEOXYTHYMIDINE (ANTIHUMAN IMMUNODEFICIENCY VIRUS (HIV) ACTIVITY, AT 160 DEG.K) ; 'P.VAN ROEY,R.F.SCHINAZI 1990, ANTIVIRAL CHEMISTRY & CHEMOTHERAPY, 1, 93' viggex thy 1 2.70 0.001-0.005A 1-(2,6-DIDEOXY-ALPHA-L-LYXO-HEXOFURANOSYL)THYMINE ;G.M.JAVADOVA,G.V.GURSKAYA,N.SH.PADUKOVA,S.N.MIKHAILOV 1989, BIOORG.KHIM., 15, 976 ; vikfea thy 1 3.80 0.006-0.010A '(+)-CARBA-THYMIDINE (ANTIHSV ACTIVITY)' 'A.KALMAN,T.KORITSANSZKY,J.BERES,G.SAGI 1990, NUCLEOSIDES AND NUCLEOTIDES, 9, 235' welmef thy 1 3.49 0.001-0.005A ;4'-AZIDOTHYMIDINE (POTENT HIV-INHIBITORY ACTIVITY) ; 'H.MAAG,J.T.NELSON,J.L.R.STEINER,E.J.PRISBE 1994, J.MED.CHEM., 37, 431' welmef thy 2 3.49 0.001-0.005A ;4'-AZIDOTHYMIDINE (POTENT HIV-INHIBITORY ACTIVITY) ; 'H.MAAG,J.T.NELSON,J.L.R.STEINER,E.J.PRISBE 1994, J.MED.CHEM., 37, 431' yavkub thy 1 2.80 0.001-0.005A '(3'S,5'R)-1-(2'-DEOXY-3',5'-ETHANO-BETA-D-RIBOFURANOSYL)-THYMINE' 'M.TARKOY,M.BOLLI,B.SCHWEIZER,C.LEUMANN 1993, HELV.CHIM.ACTA, 76, 481' yogyey thy 1 4.40 0.001-0.005A CIS-4(R,S)-HYDROXYMETHYL-2(S,R)-(THYMIN-1-YLMETHYL)-1,3-DIOXOLANE ;A.V.BOCHKAREV,E.V.EFIMTSEVA,S.N.MIKHAILOV,G.V.GURSKAYA 1994, KRISTALLOGRAFIYA, 39, 635 ; yogyic thy 1 3.90 0.001-0.005A CIS-2(R,S)-HYDROXYMETHYL-4(S,R)-(THYMIN-1-YLMETHYL)-1,3-DIOXOLANE ;A.V.BOCHKAREV,E.V.EFIMTSEVA,S.N.MIKHAILOV,G.V.GURSKAYA 1994, KRISTALLOGRAFIYA, 39, 635 ; yuyyia thy 1 3.69 0.006-0.010A ;2',3'-DIDEOXY-3'-C,2'-N-((3R,5R)-5-ETHOXYCARBONYL-2-METHYL-1,2-ISOXAZOLIDINE)-RIBOTHYMIDINE ETHYL 4-(2-HYDROXYMETHYL)-1-METHYL-6-(5-METHYL-2,4-DIOXO-1,2,3,4-TETRAHYDRO-1-PYRIMIDINYL)-1,3,3A,6A-TETRAHYDRO-4H,6H-FURANO(3,4-C)(1,2)ISOXAZOLE-3-CARBOXYLATE ; ;B.M.BURKHART,A.PAPCHIKHIN,J.CHATTOPADHYAYA,M.SUNDARALINGAM 1995, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 51, 1462 ; zabsaw thy 1 3.70 0.006-0.010A ;3'-(TETRAZOL-2''-YL)-3'-DEOXYTHYMIDINE MONOHYDRATE ; ;V.A.OSTROVSKII,E.P.STUDENTSOV,V.S.POPLAVSKII,N.V.IVANOVA,G.V.GURSKAYA,V.E.ZAVODNIK,M.V.JAS'KO,D.G.SEMIZAROV 1995, BIOORG.KHIM., 21, 49 ; zasquf thy 1 3.80 0.001-0.005A ;3'-O-METHYLTHIOMETHYLTHYMIDINE MONOHYDRATE (POTENTIAL INHIBITORY ACTIVITY AGAINST HIV) ; ;V.A.BOCHKAREV,S.G.ZAVGORODNY,A.S.ZHDANOV,G.V.GURSKAYA 1995, BIOORG.KHIM., 21, 206 ; zasram thy 1 2.80 0.001-0.005A ;3'-O-METHYLSULFINYLMETHYLTHYMIDINE (POTENTIAL INHIBITORY ACTIVITY AGAINST HIV) ; ;V.A.BOCHKAREV,S.G.ZAVGORODNY,A.S.ZHDANOV,G.V.GURSKAYA 1995, BIOORG.KHIM., 21, 206 ; zexwii thy 1 2.70 0.001-0.005A ;5'-AZIDO-2',5'-DIDEOXYTHYMIDINE (AT 130 DEG.K, ABSOLUTE CONFIGURATION) ; ;H.-G.SCHAIBLE,J.W.BATS,J.W.ENGELS 1995, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 51, 2410 ; zexwii thy 2 2.70 0.001-0.005A ;5'-AZIDO-2',5'-DIDEOXYTHYMIDINE (AT 130 DEG.K, ABSOLUTE CONFIGURATION) ; ;H.-G.SCHAIBLE,J.W.BATS,J.W.ENGELS 1995, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 51, 2410 ; zugric thy 1 4.43 0.001-0.005A '1,1'-(1,2-PHENYLENEDIOXYDIETHYLENE)DITHYMINE' ;C.G.SURESH,B.P.GANGAMANI,K.N.GANESH 1996, ACTA CRYSTALLOGR.,SECT.B (STR.SCI.), 52, 376 ; zugric thy 2 4.43 0.001-0.005A '1,1'-(1,2-PHENYLENEDIOXYDIETHYLENE)DITHYMINE' ;C.G.SURESH,B.P.GANGAMANI,K.N.GANESH 1996, ACTA CRYSTALLOGR.,SECT.B (STR.SCI.), 52, 376 ; # _ndb_dbsearch.db csd _ndb_dbsearch.sample_size 83 _ndb_dbsearch.id thy _ndb_dbsearch.dbversion 512 _ndb_dbsearch.time ;Mon Dec 8 13:27:10 1997 ; _ndb_dbsearch.dbreleasedate 'Sep 15 19:34:11 BST 1996' # loop_ _ndb_db_coord.coord_set_index _ndb_db_coord.dbitem_id _ndb_db_coord.molecule_id _ndb_db_coord.atom_id _ndb_db_coord.cartn_x _ndb_db_coord.cartn_y _ndb_db_coord.cartn_z _ndb_db_coord.num_attached_H 1 bicrua 1 N1 0.79315 1.58434 3.79851 0 1 bicrua 1 C2 -0.08433 1.64222 2.73590 0 1 bicrua 1 N3 0.13199 0.67938 1.77591 1 1 bicrua 1 C4 1.11334 -0.29115 1.76689 0 1 bicrua 1 C5 1.94315 -0.33908 2.95491 0 1 bicrua 1 C6 1.74395 0.59683 3.89468 1 1 bicrua 1 O2 -0.96669 2.47081 2.65129 0 1 bicrua 1 O4 1.23555 -1.03705 0.79486 0 1 bicrua 1 C5M 2.99049 -1.40199 3.08979 3 1 bicrua 1 C1* 0.70149 2.62912 4.83167 2 2 bicrua 2 N1 4.72100 1.32307 1.80736 0 2 bicrua 2 C2 5.28561 0.49709 0.87283 0 2 bicrua 2 N3 4.65134 0.47617 -0.33965 1 2 bicrua 2 C4 3.57588 1.25337 -0.72747 0 2 bicrua 2 C5 3.06871 2.14809 0.28368 0 2 bicrua 2 C6 3.64799 2.12855 1.48885 1 2 bicrua 2 O2 6.26574 -0.20064 1.10553 0 2 bicrua 2 O4 3.13837 1.15760 -1.86450 0 2 bicrua 2 C5M 1.92482 3.05234 -0.06515 3 2 bicrua 2 C1* 5.34427 1.43070 3.14109 2 3 bicrua01 1 N1 4.18269 -0.23118 0.21535 0 3 bicrua01 1 C2 3.13607 0.24703 -0.54210 0 3 bicrua01 1 N3 1.90122 -0.17846 -0.12946 1 3 bicrua01 1 C4 1.60371 -0.99205 0.94460 0 3 bicrua01 1 C5 2.75658 -1.52897 1.63753 0 3 bicrua01 1 C6 3.97777 -1.11813 1.24729 1 3 bicrua01 1 O2 3.29773 0.98838 -1.49198 0 3 bicrua01 1 O4 0.43185 -1.22761 1.24066 0 3 bicrua01 1 C5M 2.56304 -2.48794 2.77501 3 3 bicrua01 1 C1* 5.54884 0.23707 -0.09804 2 4 bicrua01 2 N1 2.84994 0.59276 4.34382 0 4 bicrua01 2 C2 1.73577 0.28727 5.08384 0 4 bicrua01 2 N3 0.56164 0.78529 4.58871 1 4 bicrua01 2 C4 0.40225 1.61327 3.49163 0 4 bicrua01 2 C5 1.61813 1.93801 2.79182 0 4 bicrua01 2 C6 2.76721 1.40392 3.23528 1 4 bicrua01 2 O2 1.77979 -0.38590 6.11004 0 4 bicrua01 2 O4 -0.70660 2.00487 3.18989 0 4 bicrua01 2 C5M 1.54375 2.84029 1.60003 3 4 bicrua01 2 C1* 4.17738 0.12555 4.80694 2 5 bolved 1 N1 -1.21306 7.12521 -8.57380 0 5 bolved 1 C2 -2.35905 6.42955 -8.83791 0 5 bolved 1 N3 -3.52120 7.15897 -8.72770 1 5 bolved 1 C4 -3.62707 8.50006 -8.39104 0 5 bolved 1 C5 -2.38814 9.17517 -8.15401 0 5 bolved 1 C6 -1.25105 8.46707 -8.25968 1 5 bolved 1 O2 -2.36875 5.24636 -9.14969 0 5 bolved 1 O4 -4.74315 9.01062 -8.32064 0 5 bolved 1 C5M -2.40835 10.63177 -7.81890 3 5 bolved 1 C1* 0.09213 6.42837 -8.71181 2 6 cezfoc 1 N1 6.62121 6.13054 -0.87537 0 6 cezfoc 1 C2 7.78258 6.78249 -1.25561 0 6 cezfoc 1 N3 8.90469 6.40237 -0.55266 1 6 cezfoc 1 C4 8.93382 5.57473 0.56854 0 6 cezfoc 1 C5 7.68633 4.90178 0.88862 0 6 cezfoc 1 C6 6.60601 5.20676 0.15247 1 6 cezfoc 1 O2 7.80791 7.60682 -2.15036 0 6 cezfoc 1 O4 9.96727 5.41782 1.20674 0 6 cezfoc 1 C5M 7.66986 3.89181 1.98373 3 6 cezfoc 1 C1* 5.37625 6.48525 -1.53736 1 7 clqunb10 1 N1 5.44613 5.94770 -4.01719 0 7 clqunb10 1 C2 5.93339 7.11411 -3.47291 0 7 clqunb10 1 N3 6.37715 8.04673 -4.37384 1 7 clqunb10 1 C4 6.39455 7.92084 -5.76682 0 7 clqunb10 1 C5 5.78072 6.72103 -6.26987 0 7 clqunb10 1 C6 5.36623 5.80896 -5.38530 1 7 clqunb10 1 O2 6.00063 7.30167 -2.25659 0 7 clqunb10 1 O4 6.91346 8.79951 -6.43348 0 7 clqunb10 1 C5M 5.64704 6.54118 -7.74495 3 7 clqunb10 1 C1* 4.99920 4.86350 -3.12519 2 8 dayvoo 1 N1 3.67056 0.02687 -2.42849 0 8 dayvoo 1 C2 3.65879 1.22497 -3.09021 0 8 dayvoo 1 N3 4.17088 2.28592 -2.38649 1 8 dayvoo 1 C4 4.65589 2.25812 -1.09859 0 8 dayvoo 1 C5 4.61116 0.97942 -0.44256 0 8 dayvoo 1 C6 4.13203 -0.06764 -1.12921 1 8 dayvoo 1 O2 3.23735 1.35747 -4.23239 0 8 dayvoo 1 O4 5.07616 3.30148 -0.58411 0 8 dayvoo 1 C5M 5.08675 0.87100 0.98028 3 8 dayvoo 1 C1* 3.08666 -1.16010 -3.07813 2 9 dejsam 1 N1 3.61247 2.95265 0.40274 0 9 dejsam 1 C2 4.30149 2.86038 1.59245 0 9 dejsam 1 N3 3.51962 2.86169 2.71246 1 9 dejsam 1 C4 2.13425 2.93171 2.76334 0 9 dejsam 1 C5 1.48555 3.00304 1.47724 0 9 dejsam 1 C6 2.22832 3.00697 0.37688 1 9 dejsam 1 O2 5.52438 2.77335 1.64310 0 9 dejsam 1 O4 1.55396 2.93302 3.85263 0 9 dejsam 1 C5M -0.02566 3.06914 1.43608 3 9 dejsam 1 C1* 4.36624 3.04361 -0.85628 1 10 doxziz 1 N1 2.26585 2.07892 1.37525 0 10 doxziz 1 C2 1.35571 2.95523 0.84488 0 10 doxziz 1 N3 1.83526 4.22903 0.63076 1 10 doxziz 1 C4 3.10805 4.69261 0.92156 0 10 doxziz 1 C5 3.98722 3.73748 1.55784 0 10 doxziz 1 C6 3.52865 2.49080 1.72414 1 10 doxziz 1 O2 0.20181 2.63827 0.57598 0 10 doxziz 1 O4 3.40777 5.85707 0.62201 0 10 doxziz 1 C5M 5.36691 4.14512 1.97428 3 10 doxziz 1 C1* 1.88221 0.64834 1.55216 2 11 duksor 1 N1 12.20120 5.16489 7.22358 0 11 duksor 1 C2 10.95926 5.12718 6.63182 0 11 duksor 1 N3 10.97381 5.09528 5.25477 1 11 duksor 1 C4 12.09210 5.12211 4.42372 0 11 duksor 1 C5 13.35768 5.22580 5.12177 0 11 duksor 1 C6 13.35222 5.26060 6.45694 1 11 duksor 1 O2 9.91916 5.12428 7.26888 0 11 duksor 1 O4 11.95572 5.07643 3.22023 0 11 duksor 1 C5M 14.61598 5.28308 4.30359 3 11 duksor 1 C1* 12.23757 5.23377 8.68751 1 12 duxxez 1 N1 8.36961 3.63250 2.40464 0 12 duxxez 1 C2 9.13943 4.01353 3.47689 0 12 duxxez 1 N3 8.53936 4.87786 4.34858 1 12 duxxez 1 C4 7.25689 5.38674 4.26105 0 12 duxxez 1 C5 6.51168 4.96864 3.09589 0 12 duxxez 1 C6 7.09392 4.11709 2.24850 1 12 duxxez 1 O2 10.28101 3.60565 3.64562 0 12 duxxez 1 O4 6.83251 6.13344 5.13830 0 12 duxxez 1 C5M 5.12650 5.49670 2.89989 3 12 duxxez 1 C1* 8.94167 2.71830 1.40525 2 13 firpol 1 N1 6.08111 0.08168 3.07440 0 13 firpol 1 C2 6.74472 1.05806 3.78673 0 13 firpol 1 N3 7.83129 0.61009 4.46337 1 13 firpol 1 C4 8.33822 -0.68062 4.51827 0 13 firpol 1 C5 7.59063 -1.64959 3.76202 0 13 firpol 1 C6 6.50508 -1.23874 3.10597 1 13 firpol 1 O2 6.40472 2.22503 3.77575 0 13 firpol 1 O4 9.35413 -0.92689 5.16609 0 13 firpol 1 C5M 8.07093 -3.07024 3.73732 3 13 firpol 1 C1* 4.85628 0.44426 2.40737 1 14 fixgau 1 N1 3.16518 4.25796 -15.94641 0 14 fixgau 1 C2 2.28390 4.64439 -14.95439 0 14 fixgau 1 N3 2.58736 4.13794 -13.71171 1 14 fixgau 1 C4 3.61294 3.27027 -13.37315 0 14 fixgau 1 C5 4.47369 2.90064 -14.47498 0 14 fixgau 1 C6 4.21016 3.39988 -15.68706 1 14 fixgau 1 O2 1.32049 5.37765 -15.14562 0 14 fixgau 1 O4 3.73501 2.88264 -12.21940 0 14 fixgau 1 C5M 5.61278 1.95376 -14.23327 3 14 fixgau 1 C1* 2.95812 4.74160 -17.32355 1 15 fixgau 2 N1 -0.92063 6.00050 -10.78939 0 15 fixgau 2 C2 -0.14659 5.64647 -11.86882 0 15 fixgau 2 N3 -0.47629 6.25372 -13.04944 1 15 fixgau 2 C4 -1.49047 7.17540 -13.26515 0 15 fixgau 2 C5 -2.26508 7.50423 -12.07610 0 15 fixgau 2 C6 -1.94736 6.90178 -10.91756 1 15 fixgau 2 O2 0.76776 4.83400 -11.76229 0 15 fixgau 2 O4 -1.68212 7.62664 -14.38364 0 15 fixgau 2 C5M -3.37509 8.50271 -12.18213 3 15 fixgau 2 C1* -0.61889 5.26004 -9.52184 1 16 fixgau01 1 N1 2.46756 4.90731 15.26751 0 16 fixgau01 1 C2 3.33804 5.26530 14.26525 0 16 fixgau01 1 N3 3.05982 4.71751 13.04246 1 16 fixgau01 1 C4 2.05444 3.81773 12.72332 0 16 fixgau01 1 C5 1.18228 3.48017 13.82573 0 16 fixgau01 1 C6 1.41907 4.02796 15.02166 1 16 fixgau01 1 O2 4.29640 6.01851 14.44135 0 16 fixgau01 1 O4 1.95311 3.37926 11.57823 0 16 fixgau01 1 C5M 0.05038 2.51312 13.60800 3 16 fixgau01 1 C1* 2.66965 5.39864 16.63566 1 17 fixgau01 2 N1 0.94493 6.53507 10.66781 0 17 fixgau01 2 C2 0.17130 6.19991 11.74280 0 17 fixgau01 2 N3 0.47862 6.84020 12.91371 1 17 fixgau01 2 C4 1.49241 7.78322 13.11520 0 17 fixgau01 2 C5 2.25764 8.08835 11.92712 0 17 fixgau01 2 C6 1.96711 7.45527 10.78019 1 17 fixgau01 2 O2 -0.73277 5.36741 11.64998 0 17 fixgau01 2 O4 1.65419 8.26855 14.23089 0 17 fixgau01 2 C5M 3.36267 9.09624 12.01879 3 17 fixgau01 2 C1* 0.65832 5.78186 9.39758 1 18 fixgau03 1 N1 1.96013 11.26728 2.95533 0 18 fixgau03 1 C2 2.87474 10.90064 1.99436 0 18 fixgau03 1 N3 4.12273 11.43678 2.14692 1 18 fixgau03 1 C4 4.53640 12.33114 3.12842 0 18 fixgau03 1 C5 3.53627 12.67614 4.09326 0 18 fixgau03 1 C6 2.31795 12.13520 3.96939 1 18 fixgau03 1 O2 2.60769 10.15053 1.05323 0 18 fixgau03 1 O4 5.70410 12.75669 3.11616 0 18 fixgau03 1 C5M 3.85917 13.63181 5.19258 3 18 fixgau03 1 C1* 0.58996 10.77082 2.89149 1 19 fixgau03 2 N1 6.72693 9.61079 -1.60044 0 19 fixgau03 2 C2 5.73378 9.94257 -0.73505 0 19 fixgau03 2 N3 4.53117 9.31988 -0.92761 1 19 fixgau03 2 C4 4.23270 8.36902 -1.91251 0 19 fixgau03 2 C5 5.33756 8.06128 -2.79505 0 19 fixgau03 2 C6 6.51573 8.69359 -2.60009 1 19 fixgau03 2 O2 5.90483 10.78043 0.16639 0 19 fixgau03 2 O4 3.11212 7.90140 -1.97879 0 19 fixgau03 2 C5M 5.13684 7.05633 -3.88320 3 19 fixgau03 2 C1* 8.02205 10.35609 -1.44968 1 20 fixgau04 1 N1 2.54421 8.33722 6.67545 0 20 fixgau04 1 C2 3.40842 8.71150 5.68681 0 20 fixgau04 1 N3 3.11503 8.21246 4.43754 1 20 fixgau04 1 C4 2.09473 7.33915 4.10124 0 20 fixgau04 1 C5 1.22653 6.96248 5.20496 0 20 fixgau04 1 C6 1.49314 7.47471 6.41210 1 20 fixgau04 1 O2 4.37290 9.44925 5.87722 0 20 fixgau04 1 O4 1.96655 6.95648 2.94371 0 20 fixgau04 1 C5M 0.09628 6.02199 4.95817 3 20 fixgau04 1 C1* 2.74360 8.80626 8.05187 1 21 fixgau04 2 N1 0.92061 10.06464 1.94893 0 21 fixgau04 2 C2 0.14755 9.71316 3.02959 0 21 fixgau04 2 N3 0.47170 10.32376 4.20943 1 21 fixgau04 2 C4 1.49314 11.24745 4.42911 0 21 fixgau04 2 C5 2.25709 11.57134 3.23259 0 21 fixgau04 2 C6 1.94718 10.96674 2.07639 1 21 fixgau04 2 O2 -0.76793 8.90343 2.91847 0 21 fixgau04 2 O4 1.68228 11.69490 5.54143 0 21 fixgau04 2 C5M 3.37424 12.56701 3.33910 3 21 fixgau04 2 C1* 0.63691 9.32449 0.67598 1 22 fixgau05 1 N1 -3.15507 -10.48625 -1.73385 0 22 fixgau05 1 C2 -2.28920 -10.09272 -2.71303 0 22 fixgau05 1 N3 -2.58276 -10.59783 -3.96078 1 22 fixgau05 1 C4 -3.62020 -11.46889 -4.29846 0 22 fixgau05 1 C5 -4.46725 -11.84203 -3.19531 0 22 fixgau05 1 C6 -4.20447 -11.32371 -1.98589 1 22 fixgau05 1 O2 -1.32245 -9.36804 -2.52724 0 22 fixgau05 1 O4 -3.73307 -11.84923 -5.45019 0 22 fixgau05 1 C5M -5.60045 -12.78387 -3.44817 3 22 fixgau05 1 C1* -2.96525 -9.99913 -0.35124 1 23 fixgau05 2 N1 0.92001 -8.74774 -6.87392 0 23 fixgau05 2 C2 0.14878 -9.09568 -5.79584 0 23 fixgau05 2 N3 0.47597 -8.47659 -4.61241 1 23 fixgau05 2 C4 1.49402 -7.57674 -4.41101 0 23 fixgau05 2 C5 2.24645 -7.22880 -5.58834 0 23 fixgau05 2 C6 1.94719 -7.83109 -6.75090 1 23 fixgau05 2 O2 -0.76611 -9.89835 -5.89898 0 23 fixgau05 2 O4 1.67985 -7.11601 -3.28415 0 23 fixgau05 2 C5M 3.37794 -6.23416 -5.48015 3 23 fixgau05 2 C1* 0.62588 -9.47002 -8.14458 1 24 gebtem 1 N1 4.56894 12.95423 1.72224 0 24 gebtem 1 C2 5.56739 13.88593 1.86924 0 24 gebtem 1 N3 6.63622 13.70321 1.01889 1 24 gebtem 1 C4 6.81220 12.68168 0.11060 0 24 gebtem 1 C5 5.76837 11.69143 0.07757 0 24 gebtem 1 C6 4.68935 11.89592 0.84700 1 24 gebtem 1 O2 5.51367 14.80076 2.67793 0 24 gebtem 1 O4 7.82361 12.65072 -0.59227 0 24 gebtem 1 C5M 5.91842 10.50037 -0.83024 3 24 gebtem 1 C1* 3.27782 13.20532 2.39209 1 25 gexxiq 1 N1 -4.00954 -4.95437 3.62960 0 25 gexxiq 1 C2 -2.99975 -4.13847 3.16497 0 25 gexxiq 1 N3 -2.99316 -4.00225 1.77794 1 25 gexxiq 1 C4 -3.86144 -4.58644 0.87097 0 25 gexxiq 1 C5 -4.91895 -5.38830 1.44361 0 25 gexxiq 1 C6 -4.93979 -5.53856 2.78435 1 25 gexxiq 1 O2 -2.19290 -3.57675 3.86105 0 25 gexxiq 1 O4 -3.68373 -4.38423 -0.33433 0 25 gexxiq 1 C5M -5.91722 -6.05253 0.54692 3 25 gexxiq 1 C1* -4.02434 -5.31387 5.05949 1 26 gexxiq01 1 N1 2.49417 7.84375 1.05747 0 26 gexxiq01 1 C2 1.30264 8.42108 1.43344 0 26 gexxiq01 1 N3 1.02296 9.60893 0.78864 1 26 gexxiq01 1 C4 1.78922 10.23714 -0.16368 0 26 gexxiq01 1 C5 3.04396 9.60782 -0.47120 0 26 gexxiq01 1 C6 3.33323 8.46090 0.15872 1 26 gexxiq01 1 O2 0.54788 7.94550 2.26176 0 26 gexxiq01 1 O4 1.37544 11.27014 -0.69936 0 26 gexxiq01 1 C5M 3.96731 10.25373 -1.43840 3 26 gexxiq01 1 C1* 2.89838 6.58181 1.68144 1 27 heknoa 1 N1 14.52942 -1.89940 4.20219 0 27 heknoa 1 C2 14.82275 -3.14180 3.70787 0 27 heknoa 1 N3 15.09963 -4.09391 4.71155 1 27 heknoa 1 C4 15.17639 -3.86943 6.08487 0 27 heknoa 1 C5 14.89402 -2.49931 6.50137 0 27 heknoa 1 C6 14.55957 -1.62170 5.55429 1 27 heknoa 1 O2 14.84468 -3.43401 2.53883 0 27 heknoa 1 O4 15.46424 -4.78865 6.84625 0 27 heknoa 1 C5M 14.95982 -2.16065 7.94632 3 27 heknoa 1 C1* 14.24157 -0.83504 3.23919 2 28 kagzex 1 N1 6.31158 7.08522 7.04606 0 28 kagzex 1 C2 7.41435 7.15938 7.89521 0 28 kagzex 1 N3 7.69289 8.42089 8.33677 1 28 kagzex 1 C4 6.96781 9.60732 8.11410 0 28 kagzex 1 C5 5.82083 9.42008 7.20834 0 28 kagzex 1 C6 5.55808 8.20121 6.74791 1 28 kagzex 1 O2 8.10532 6.19818 8.16694 0 28 kagzex 1 O4 7.29435 10.62969 8.62737 0 28 kagzex 1 C5M 4.99090 10.61486 6.88378 3 28 kagzex 1 C1* 5.94209 5.75420 6.54412 1 29 kasvef 1 N1 0.03491 -1.49573 6.25761 0 29 kasvef 1 C2 1.27279 -1.92607 6.70487 0 29 kasvef 1 N3 2.29589 -1.69407 5.80930 1 29 kasvef 1 C4 2.20172 -1.12271 4.56114 0 29 kasvef 1 C5 0.88027 -0.69055 4.17525 0 29 kasvef 1 C6 -0.12485 -0.90890 5.02649 1 29 kasvef 1 O2 1.45688 -2.46831 7.76990 0 29 kasvef 1 O4 3.21318 -1.00807 3.86413 0 29 kasvef 1 C5M 0.68453 -0.05368 2.83390 3 29 kasvef 1 C1* -1.14371 -1.82963 7.05748 1 30 katyin 1 N1 0.21079 0.43725 3.47356 0 30 katyin 1 C2 1.10691 1.47491 3.69499 0 30 katyin 1 N3 1.75914 1.40893 4.89958 1 30 katyin 1 C4 1.59250 0.47504 5.91225 0 30 katyin 1 C5 0.65444 -0.60100 5.59180 0 30 katyin 1 C6 0.02538 -0.56561 4.41198 1 30 katyin 1 O2 1.31329 2.35841 2.87692 0 30 katyin 1 O4 2.21162 0.57641 6.95387 0 30 katyin 1 C5M 0.42709 -1.68664 6.59674 3 30 katyin 1 C1* -0.58381 0.43665 2.24460 1 31 katyin 2 N1 4.72342 5.49477 4.64660 0 31 katyin 2 C2 3.82288 4.49790 4.37595 0 31 katyin 2 N3 3.31522 4.48950 3.09380 1 31 katyin 2 C4 3.63085 5.36521 2.05595 0 31 katyin 2 C5 4.53691 6.44665 2.44582 0 31 katyin 2 C6 5.02581 6.45265 3.69193 1 31 katyin 2 O2 3.49732 3.67018 5.22466 0 31 katyin 2 O4 3.14306 5.19907 0.96423 0 31 katyin 2 C5M 4.87351 7.48011 1.43282 3 31 katyin 2 C1* 5.29729 5.50496 6.02705 1 32 kexkih 1 N1 9.68562 3.79741 3.07747 0 32 kexkih 1 C2 10.33007 4.71707 3.85796 0 32 kexkih 1 N3 10.23351 4.47030 5.21188 1 32 kexkih 1 C4 9.59431 3.41334 5.81493 0 32 kexkih 1 C5 8.93202 2.49367 4.93542 0 32 kexkih 1 C6 9.01284 2.73302 3.61250 1 32 kexkih 1 O2 10.94933 5.66580 3.41511 0 32 kexkih 1 O4 9.61845 3.32490 7.05736 0 32 kexkih 1 C5M 8.18576 1.31920 5.48251 3 32 kexkih 1 C1* 9.81367 3.97182 1.59726 1 33 kexkih 2 N1 5.10626 3.20739 3.34864 0 33 kexkih 2 C2 5.70243 3.95759 2.35229 0 33 kexkih 2 N3 5.44318 3.53889 1.08417 1 33 kexkih 2 C4 4.69377 2.45718 0.71619 0 33 kexkih 2 C5 4.13329 1.68286 1.78703 0 33 kexkih 2 C6 4.35580 2.09228 3.05696 1 33 kexkih 2 O2 6.38571 4.93168 2.61115 0 33 kexkih 2 O4 4.53003 2.21907 -0.49265 0 33 kexkih 2 C5M 3.35659 0.45396 1.45675 3 33 kexkih 2 C1* 5.38860 3.62300 4.74718 1 34 kezruc 1 N1 3.81176 0.35310 6.57087 0 34 kezruc 1 C2 4.93286 1.00530 6.11518 0 34 kezruc 1 N3 5.21054 0.81354 4.78287 1 34 kezruc 1 C4 4.49272 0.02863 3.88114 0 34 kezruc 1 C5 3.33477 -0.63575 4.43704 0 34 kezruc 1 C6 3.05605 -0.46023 5.73622 1 34 kezruc 1 O2 5.61798 1.72240 6.82067 0 34 kezruc 1 O4 4.86383 -0.03225 2.71747 0 34 kezruc 1 C5M 2.51989 -1.51125 3.51924 3 34 kezruc 1 C1* 3.49411 0.45529 7.99231 1 35 kezruc 2 N1 9.52212 3.41839 4.32985 0 35 kezruc 2 C2 8.30656 2.85537 4.70347 0 35 kezruc 2 N3 7.98320 3.06487 6.01581 1 35 kezruc 2 C4 8.66105 3.79943 6.97245 0 35 kezruc 2 C5 9.92385 4.36761 6.50625 0 35 kezruc 2 C6 10.28614 4.12527 5.23387 1 35 kezruc 2 O2 7.59704 2.21367 3.95628 0 35 kezruc 2 O4 8.21832 3.91143 8.10434 0 35 kezruc 2 C5M 10.76312 5.17152 7.44710 3 35 kezruc 2 C1* 10.08216 3.31405 2.98300 1 36 kicjel 1 N1 2.33043 0.91381 2.40299 0 36 kicjel 1 C2 1.61593 0.12769 3.28366 0 36 kicjel 1 N3 2.39222 -0.57228 4.16920 1 36 kicjel 1 C4 3.75625 -0.47998 4.34041 0 36 kicjel 1 C5 4.42718 0.37845 3.40916 0 36 kicjel 1 C6 3.69526 1.01381 2.48233 1 36 kicjel 1 O2 0.40081 0.06154 3.27899 0 36 kicjel 1 O4 4.29727 -1.13072 5.24061 0 36 kicjel 1 C5M 5.91638 0.55844 3.50460 3 36 kicjel 1 C1* 1.52088 1.67532 1.39470 1 37 kinhiy 1 N1 14.38984 7.65406 5.72293 0 37 kinhiy 1 C2 15.40247 7.58979 4.79049 0 37 kinhiy 1 N3 14.96124 7.55995 3.48769 1 37 kinhiy 1 C4 13.66629 7.55689 3.03244 0 37 kinhiy 1 C5 12.65535 7.60050 4.06907 0 37 kinhiy 1 C6 13.06277 7.63417 5.33967 1 37 kinhiy 1 O2 16.58753 7.55689 5.07977 0 37 kinhiy 1 O4 13.43975 7.49492 1.83209 0 37 kinhiy 1 C5M 11.20994 7.62728 3.66087 3 37 kinhiy 1 C1* 14.73809 7.61351 7.14991 1 38 kitsov 1 N1 5.13557 3.62374 4.95807 0 38 kitsov 1 C2 6.12069 3.23762 4.06648 0 38 kitsov 1 N3 5.89271 3.63532 2.77161 1 38 kitsov 1 C4 4.88959 4.45872 2.30704 0 38 kitsov 1 C5 3.92847 4.85449 3.29945 0 38 kitsov 1 C6 4.09046 4.42204 4.55280 1 38 kitsov 1 O2 7.09501 2.58604 4.39070 0 38 kitsov 1 O4 4.86679 4.77534 1.12683 0 38 kitsov 1 C5M 2.82456 5.79373 2.89616 3 38 kitsov 1 C1* 5.26396 3.22507 6.37155 1 39 kogbir 1 N1 16.95852 7.62134 -1.19725 0 39 kogbir 1 C2 15.95222 8.56750 -1.01701 0 39 kogbir 1 N3 16.40470 9.87771 -0.97623 1 39 kogbir 1 C4 17.70974 10.30634 -1.18292 0 39 kogbir 1 C5 18.66887 9.28887 -1.42210 0 39 kogbir 1 C6 18.27054 8.00970 -1.41261 1 39 kogbir 1 O2 14.77821 8.29070 -0.90376 0 39 kogbir 1 O4 17.94385 11.52679 -1.15073 0 39 kogbir 1 C5M 20.10668 9.66046 -1.69763 3 39 kogbir 1 C1* 16.62832 6.19790 -1.33326 1 40 kotcol 1 N1 0.34646 2.63841 7.33495 0 40 kotcol 1 C2 -0.73895 1.82381 6.99180 0 40 kotcol 1 N3 -1.31757 1.18401 8.06214 1 40 kotcol 1 C4 -0.92711 1.21157 9.38008 0 40 kotcol 1 C5 0.20586 2.06233 9.67748 0 40 kotcol 1 C6 0.77234 2.70644 8.67102 1 40 kotcol 1 O2 -1.16432 1.67226 5.88112 0 40 kotcol 1 O4 -1.51230 0.52613 10.21974 0 40 kotcol 1 C5M 0.69799 2.12089 11.08166 3 40 kotcol 1 C1* 1.10666 3.40221 6.37766 0 41 kunnem 1 N1 3.43698 1.24409 7.11821 0 41 kunnem 1 C2 2.87511 1.63205 8.32026 0 41 kunnem 1 N3 3.40553 1.00021 9.41675 1 41 kunnem 1 C4 4.37629 0.03777 9.42675 0 41 kunnem 1 C5 4.96961 -0.27139 8.14501 0 41 kunnem 1 C6 4.46064 0.33900 7.07115 1 41 kunnem 1 O2 2.00014 2.46253 8.39527 0 41 kunnem 1 O4 4.71083 -0.49614 10.48114 0 41 kunnem 1 C5M 6.10764 -1.22357 8.08600 3 41 kunnem 1 C1* 2.94088 1.85681 5.87876 2 42 kuthow 1 N1 5.43985 -0.91170 -1.98057 0 42 kuthow 1 C2 5.18108 -0.82802 -0.62431 0 42 kuthow 1 N3 5.88729 -1.72348 0.14379 1 42 kuthow 1 C4 6.75089 -2.70886 -0.29216 0 42 kuthow 1 C5 6.99705 -2.72885 -1.72016 0 42 kuthow 1 C6 6.33321 -1.84462 -2.48169 1 42 kuthow 1 O2 4.40273 -0.03497 -0.13388 0 42 kuthow 1 O4 7.25078 -3.48568 0.51679 0 42 kuthow 1 C5M 7.95548 -3.73921 -2.26961 3 42 kuthow 1 C1* 4.67866 -0.05370 -2.87852 1 43 kuzxei 1 N1 9.03051 2.61052 9.31797 0 43 kuzxei 1 C2 9.99454 2.48051 10.30940 0 43 kuzxei 1 N3 11.07388 3.32064 10.14776 1 43 kuzxei 1 C4 11.25101 4.28923 9.18587 0 43 kuzxei 1 C5 10.22701 4.34051 8.16025 0 43 kuzxei 1 C6 9.16981 3.52006 8.30498 1 43 kuzxei 1 O2 9.89952 1.71652 11.23297 0 43 kuzxei 1 O4 12.24179 5.01230 9.20911 0 43 kuzxei 1 C5M 10.40321 5.27801 7.00507 3 43 kuzxei 1 C1* 7.78142 1.84342 9.52393 1 44 ledran 1 N1 -0.49774 12.36566 5.69549 0 44 ledran 1 C2 0.31592 13.36647 6.17276 0 44 ledran 1 N3 1.29720 12.95669 7.03027 1 44 ledran 1 C4 1.60743 11.66168 7.37796 0 44 ledran 1 C5 0.73639 10.66218 6.81857 0 44 ledran 1 C6 -0.26933 11.04569 6.02884 1 44 ledran 1 O2 0.16080 14.54590 5.86989 0 44 ledran 1 O4 2.56428 11.42264 8.12264 0 44 ledran 1 C5M 1.02730 9.22401 7.14211 3 44 ledran 1 C1* -1.62505 12.77544 4.81731 1 45 ledrer 1 N1 4.98080 11.34044 15.43000 0 45 ledrer 1 C2 4.85440 12.12600 16.56325 0 45 ledrer 1 N3 5.74741 11.83770 17.54882 1 45 ledrer 1 C4 6.68609 10.82334 17.55692 0 45 ledrer 1 C5 6.70820 9.98488 16.38546 0 45 ledrer 1 C6 5.86949 10.29302 15.39363 1 45 ledrer 1 O2 4.00800 13.00282 16.67642 0 45 ledrer 1 O4 7.43107 10.69903 18.52461 0 45 ledrer 1 C5M 7.62429 8.80388 16.33942 3 45 ledrer 1 C1* 4.07289 11.64065 14.30572 1 46 lepvor 1 N1 1.40855 12.28526 5.09093 0 46 lepvor 1 C2 0.25569 13.02795 4.92203 0 46 lepvor 1 N3 0.21014 14.18221 5.65393 1 46 lepvor 1 C4 1.16392 14.64606 6.53643 0 46 lepvor 1 C5 2.33565 13.82293 6.68281 0 46 lepvor 1 C6 2.40527 12.69548 5.97202 1 46 lepvor 1 O2 -0.64344 12.70084 4.16761 0 46 lepvor 1 O4 0.94662 15.70513 7.12195 0 46 lepvor 1 C5M 3.42541 14.26533 7.62443 3 46 lepvor 1 C1* 1.56860 11.13636 4.22391 1 47 letjez 1 N1 9.65870 3.42702 -2.31378 0 47 letjez 1 C2 10.18680 3.02907 -3.52807 0 47 letjez 1 N3 9.29104 3.00302 -4.57744 1 47 letjez 1 C4 7.96410 3.40815 -4.54025 0 47 letjez 1 C5 7.46859 3.79622 -3.22410 0 47 letjez 1 C6 8.32592 3.78364 -2.18605 1 47 letjez 1 O2 11.36082 2.72634 -3.68491 0 47 letjez 1 O4 7.31902 3.39288 -5.57507 0 47 letjez 1 C5M 5.99543 4.13937 -3.05917 3 47 letjez 1 C1* 10.61463 3.58422 -1.18842 1 48 methym01 1 N1 -3.20301 4.05370 -2.02658 0 48 methym01 1 C2 -2.71838 5.29365 -2.37881 0 48 methym01 1 N3 -1.49357 5.29002 -2.99856 1 48 methym01 1 C4 -0.72035 4.18556 -3.27820 0 48 methym01 1 C5 -1.28135 2.92264 -2.90857 0 48 methym01 1 C6 -2.48927 2.91780 -2.29489 1 48 methym01 1 O2 -3.31096 6.32915 -2.15065 0 48 methym01 1 O4 0.38330 4.31621 -3.81294 0 48 methym01 1 C5M -0.51768 1.66939 -3.20040 3 48 methym01 1 C1* -4.50199 3.98838 -1.34609 3 49 naglem 1 N1 1.61390 7.35991 12.77577 0 49 naglem 1 C2 1.54263 5.99018 12.65231 0 49 naglem 1 N3 2.33577 5.45984 11.67238 1 49 naglem 1 C4 3.24428 6.13644 10.88149 0 49 naglem 1 C5 3.28743 7.56721 11.08211 0 49 naglem 1 C6 2.49430 8.09119 12.01381 1 49 naglem 1 O2 0.81446 5.28942 13.34791 0 49 naglem 1 O4 3.93900 5.52852 10.07613 0 49 naglem 1 C5M 4.23570 8.36717 10.25457 3 49 naglem 1 C1* 0.80525 8.02506 13.80200 2 50 palwuz 1 N1 3.97164 16.67170 0.95715 0 50 palwuz 1 C2 3.52486 15.75890 0.03497 0 50 palwuz 1 N3 3.32496 14.51302 0.54273 1 50 palwuz 1 C4 3.51371 14.08453 1.83795 0 50 palwuz 1 C5 4.00827 15.08555 2.73737 0 50 palwuz 1 C6 4.20259 16.31702 2.27062 1 50 palwuz 1 O2 3.32257 16.04696 -1.13393 0 50 palwuz 1 O4 3.27240 12.92147 2.12715 0 50 palwuz 1 C5M 4.28303 14.70567 4.16085 3 50 palwuz 1 C1* 4.21693 18.05801 0.53934 1 51 palwuz 2 N1 -0.53359 12.86926 2.98903 0 51 palwuz 2 C2 0.16406 13.74965 3.78873 0 51 palwuz 2 N3 0.42289 14.96673 3.20202 1 51 palwuz 2 C4 0.15450 15.33041 1.89774 0 51 palwuz 2 C5 -0.57102 14.35999 1.10285 0 51 palwuz 2 C6 -0.84259 13.20413 1.68901 1 51 palwuz 2 O2 0.49456 13.49040 4.92469 0 51 palwuz 2 O4 0.48819 16.43945 1.50130 0 51 palwuz 2 C5M -0.89595 14.69306 -0.30615 3 51 palwuz 2 C1* -0.73189 11.49555 3.47173 1 52 pizniv 1 N1 0.92787 0.39645 6.56018 0 52 pizniv 1 C2 1.44209 -0.45955 7.51091 0 52 pizniv 1 N3 0.82112 -0.43212 8.73448 1 52 pizniv 1 C4 -0.21554 0.41154 9.10901 0 52 pizniv 1 C5 -0.68769 1.31693 8.10067 0 52 pizniv 1 C6 -0.10777 1.26754 6.89404 1 52 pizniv 1 O2 2.38689 -1.18386 7.29060 0 52 pizniv 1 O4 -0.63945 0.34569 10.26819 0 52 pizniv 1 C5M -1.81673 2.25798 8.41588 3 52 pizniv 1 C1* 1.53960 0.46092 5.23323 1 53 soddeu 1 N1 5.08309 5.08275 6.65032 0 53 soddeu 1 C2 3.78284 5.00537 6.23739 0 53 soddeu 1 N3 3.62873 4.85956 4.89520 1 53 soddeu 1 C4 4.62076 4.82119 3.94469 0 53 soddeu 1 C5 5.96564 4.81927 4.45493 0 53 soddeu 1 C6 6.12817 4.96444 5.76399 1 53 soddeu 1 O2 2.84050 5.07251 6.99578 0 53 soddeu 1 O4 4.31675 4.77643 2.76662 0 53 soddeu 1 C5M 7.10756 4.70800 3.51279 3 53 soddeu 1 C1* 5.34583 5.48115 8.01953 1 54 sosbil 1 N1 2.60089 1.98387 5.64452 0 54 sosbil 1 C2 2.52846 1.38345 6.87653 0 54 sosbil 1 N3 2.39025 2.25048 7.93191 1 54 sosbil 1 C4 2.31190 3.63617 7.87878 0 54 sosbil 1 C5 2.41020 4.18507 6.54340 0 54 sosbil 1 C6 2.54472 3.35388 5.51242 1 54 sosbil 1 O2 2.57207 0.17027 7.01581 0 54 sosbil 1 O4 2.17739 4.28028 8.91120 0 54 sosbil 1 C5M 2.33334 5.66933 6.37396 3 54 sosbil 1 C1* 2.75758 1.07427 4.47714 1 55 sulria 1 N1 6.80025 1.27420 0.96153 0 55 sulria 1 C2 7.10579 0.05619 1.54107 0 55 sulria 1 N3 6.12419 -0.45074 2.36355 1 55 sulria 1 C4 4.90928 0.12236 2.66928 0 55 sulria 1 C5 4.66059 1.39968 2.06252 0 55 sulria 1 C6 5.60750 1.90474 1.24716 1 55 sulria 1 O2 8.14137 -0.55126 1.34830 0 55 sulria 1 O4 4.13094 -0.47634 3.42687 0 55 sulria 1 C5M 3.36072 2.10015 2.32846 3 55 sulria 1 C1* 7.77679 1.81359 -0.01343 0 56 tektos 1 N1 2.04847 10.90272 3.92707 0 56 tektos 1 C2 1.64023 10.09964 2.89104 0 56 tektos 1 N3 2.25985 10.35359 1.69632 1 56 tektos 1 C4 3.24563 11.28963 1.45555 0 56 tektos 1 C5 3.56342 12.16850 2.56272 0 56 tektos 1 C6 2.96024 11.93183 3.73373 1 56 tektos 1 O2 0.79569 9.22344 3.01507 0 56 tektos 1 O4 3.77770 11.35877 0.34839 0 56 tektos 1 C5M 4.54049 13.28403 2.36208 3 56 tektos 1 C1* 1.49850 10.67137 5.25677 1 57 thydin01 1 N1 0.12230 5.71357 4.49080 0 57 thydin01 1 C2 0.47470 5.99530 3.17610 0 57 thydin01 1 N3 -0.22720 5.27225 2.25191 1 57 thydin01 1 C4 -1.19110 4.32855 2.47645 0 57 thydin01 1 C5 -1.49516 4.06625 3.86599 0 57 thydin01 1 C6 -0.82565 4.77126 4.79018 1 57 thydin01 1 O2 1.31098 6.81965 2.87509 0 57 thydin01 1 O4 -1.72912 3.77065 1.52622 0 57 thydin01 1 C5M -2.51416 3.03234 4.22395 3 57 thydin01 1 C1* 0.83870 6.45327 5.55167 1 58 tpataa 1 N1 0.43089 6.48503 2.39747 0 58 tpataa 1 C2 -0.31488 5.34083 2.26882 0 58 tpataa 1 N3 0.12088 4.48069 1.28381 1 58 tpataa 1 C4 1.21467 4.66925 0.45836 0 58 tpataa 1 C5 1.97603 5.85814 0.69253 0 58 tpataa 1 C6 1.56270 6.70053 1.65006 1 58 tpataa 1 O2 -1.29461 5.10269 2.95101 0 58 tpataa 1 O4 1.46813 3.83237 -0.42193 0 58 tpataa 1 C5M 3.19558 6.10853 -0.13930 3 58 tpataa 1 C1* -0.00292 7.44374 3.41609 2 59 trfutm 1 N1 21.40401 3.60181 2.07359 0 59 trfutm 1 C2 20.48680 3.45617 3.08820 0 59 trfutm 1 N3 20.71032 4.27922 4.18066 1 59 trfutm 1 C4 21.68918 5.23900 4.31190 0 59 trfutm 1 C5 22.59868 5.34483 3.19229 0 59 trfutm 1 C6 22.40985 4.55269 2.13061 1 59 trfutm 1 O2 19.56574 2.67503 3.06014 0 59 trfutm 1 O4 21.75470 5.92479 5.33285 0 59 trfutm 1 C5M 23.69316 6.36277 3.26651 3 59 trfutm 1 C1* 21.17663 2.81125 0.85804 1 60 tymcxa 1 N1 0.83809 3.95281 -2.06752 0 60 tymcxa 1 C2 -0.43673 3.66162 -2.49787 0 60 tymcxa 1 N3 -1.02722 2.59727 -1.84832 1 60 tymcxa 1 C4 -0.43240 1.76889 -0.93032 0 60 tymcxa 1 C5 0.90739 2.11363 -0.53866 0 60 tymcxa 1 C6 1.47261 3.18467 -1.10885 1 60 tymcxa 1 O2 -1.02505 4.28249 -3.37300 0 60 tymcxa 1 O4 -1.04454 0.79659 -0.46968 0 60 tymcxa 1 C5M 1.60760 1.24174 0.45770 3 60 tymcxa 1 C1* 1.55202 5.09246 -2.65542 1 61 tymcxa 2 N1 0.30968 2.09690 3.73350 0 61 tymcxa 2 C2 -0.83159 2.42657 3.03862 0 61 tymcxa 2 N3 -0.72981 3.56456 2.27698 1 61 tymcxa 2 C4 0.37465 4.37620 2.13499 0 61 tymcxa 2 C5 1.51304 4.02644 2.96744 0 61 tymcxa 2 C6 1.43941 2.91524 3.70525 1 61 tymcxa 2 O2 -1.86314 1.78060 3.05769 0 61 tymcxa 2 O4 0.36960 5.31504 1.33159 0 61 tymcxa 2 C5M 2.73227 4.91507 2.92385 3 61 tymcxa 2 C1* 0.38909 0.80161 4.41749 1 62 vabvid 1 N1 0.71304 6.26992 6.84077 0 62 vabvid 1 C2 1.40190 5.20004 7.35538 0 62 vabvid 1 N3 1.13974 4.00058 6.73922 1 62 vabvid 1 C4 0.28633 3.77309 5.67842 0 62 vabvid 1 C5 -0.40811 4.93222 5.19484 0 62 vabvid 1 C6 -0.17291 6.09980 5.80520 1 62 vabvid 1 O2 2.20418 5.29371 8.27641 0 62 vabvid 1 O4 0.16641 2.63009 5.23451 0 62 vabvid 1 C5M -1.35170 4.79583 4.03316 3 62 vabvid 1 C1* 0.86922 7.56444 7.48968 2 63 vevbut 1 N1 2.69101 6.99978 1.56451 0 63 vevbut 1 C2 3.62606 7.95804 1.88170 0 63 vevbut 1 N3 3.24190 9.24570 1.58952 1 63 vevbut 1 C4 2.04568 9.65184 1.05436 0 63 vevbut 1 C5 1.08465 8.60000 0.80912 0 63 vevbut 1 C6 1.44915 7.35352 1.07528 1 63 vevbut 1 O2 4.70119 7.69040 2.39929 0 63 vevbut 1 O4 1.84282 10.83469 0.81844 0 63 vevbut 1 C5M -0.25357 8.97058 0.26974 3 63 vevbut 1 C1* 2.99847 5.58298 1.84190 1 64 vevbut 2 N1 2.37152 5.92549 6.83034 0 64 vevbut 2 C2 3.28247 4.95600 7.17346 0 64 vevbut 2 N3 2.84189 3.67957 6.97638 1 64 vevbut 2 C4 1.63806 3.28653 6.43394 0 64 vevbut 2 C5 0.73218 4.35147 6.10873 0 64 vevbut 2 C6 1.14804 5.60918 6.32626 1 64 vevbut 2 O2 4.39944 5.22738 7.57666 0 64 vevbut 2 O4 1.39400 2.08496 6.24422 0 64 vevbut 2 C5M -0.60223 4.02768 5.53147 3 64 vevbut 2 C1* 2.83682 7.32919 6.90716 1 65 vevbut01 1 N1 2.32362 0.57125 1.86507 0 65 vevbut01 1 C2 2.91037 1.55000 2.60865 0 65 vevbut01 1 N3 2.35846 2.78888 2.47431 1 65 vevbut01 1 C4 1.26419 3.13404 1.69980 0 65 vevbut01 1 C5 0.65889 2.03677 0.97197 0 65 vevbut01 1 C6 1.20068 0.82691 1.10155 1 65 vevbut01 1 O2 3.86601 1.33583 3.35176 0 65 vevbut01 1 O4 0.86899 4.29422 1.67683 0 65 vevbut01 1 C5M -0.53056 2.30657 0.10178 3 65 vevbut01 1 C1* 2.87984 -0.78877 1.93080 1 66 vevbut01 2 N1 2.24428 5.40899 10.40165 0 66 vevbut01 2 C2 1.65499 6.33508 9.59889 0 66 vevbut01 2 N3 1.90397 7.63704 9.92625 1 66 vevbut01 2 C4 2.67844 8.08808 10.98567 0 66 vevbut01 2 C5 3.26548 7.05202 11.80687 0 66 vevbut01 2 C6 3.02803 5.77481 11.47488 1 66 vevbut01 2 O2 0.98018 6.02061 8.62569 0 66 vevbut01 2 O4 2.82551 9.28733 11.15432 0 66 vevbut01 2 C5M 4.08314 7.44594 12.98748 3 66 vevbut01 2 C1* 2.07979 3.99147 10.02040 1 67 vevbut01 3 N1 2.23800 8.64574 3.73912 0 67 vevbut01 3 C2 1.73957 7.71891 2.85705 0 67 vevbut01 3 N3 2.00925 6.41899 3.19170 1 67 vevbut01 3 C4 2.69971 5.97614 4.30544 0 67 vevbut01 3 C5 3.13341 7.00866 5.22356 0 67 vevbut01 3 C6 2.89970 8.28067 4.88579 1 67 vevbut01 3 O2 1.11488 8.01756 1.85416 0 67 vevbut01 3 O4 2.90869 4.77838 4.45759 0 67 vevbut01 3 C5M 3.83782 6.61642 6.48294 3 67 vevbut01 3 C1* 2.06452 10.07665 3.44350 1 68 vevbut01 4 N1 1.66501 13.52032 8.82376 0 68 vevbut01 4 C2 2.32043 12.57879 9.56169 0 68 vevbut01 4 N3 1.83296 11.30083 9.43942 1 68 vevbut01 4 C4 0.79284 10.89166 8.62953 0 68 vevbut01 4 C5 0.13058 11.95358 7.89605 0 68 vevbut01 4 C6 0.60034 13.19079 8.02168 1 68 vevbut01 4 O2 3.26286 12.85064 10.28469 0 68 vevbut01 4 O4 0.48306 9.71046 8.57690 0 68 vevbut01 4 C5M -1.05858 11.61400 7.05465 3 68 vevbut01 4 C1* 2.17543 14.89802 8.90948 1 69 viggex 1 N1 1.46764 6.46600 10.65083 0 69 viggex 1 C2 2.47446 7.37844 10.86987 0 69 viggex 1 N3 2.56906 8.35707 9.91178 1 69 viggex 1 C4 1.76581 8.51901 8.80400 0 69 viggex 1 C5 0.67822 7.57417 8.67951 0 69 viggex 1 C6 0.57920 6.60399 9.59505 1 69 viggex 1 O2 3.21907 7.34606 11.83268 0 69 viggex 1 O4 2.01420 9.43709 8.03185 0 69 viggex 1 C5M -0.27992 7.72765 7.53232 3 69 viggex 1 C1* 1.37691 5.30572 11.53328 1 70 vikfea 1 N1 0.15668 -4.77081 -0.07750 0 70 vikfea 1 C2 0.51184 -3.78012 -0.97325 0 70 vikfea 1 N3 -0.19080 -3.81364 -2.17025 1 70 vikfea 1 C4 -1.20054 -4.68642 -2.52454 0 70 vikfea 1 C5 -1.50812 -5.71064 -1.54963 0 70 vikfea 1 C6 -0.81750 -5.69908 -0.38818 1 70 vikfea 1 O2 1.35241 -2.93508 -0.74723 0 70 vikfea 1 O4 -1.75707 -4.56967 -3.61836 0 70 vikfea 1 C5M -2.53228 -6.74873 -1.86127 3 70 vikfea 1 C1* 0.80789 -4.75694 1.26380 1 71 welmef 1 N1 7.44366 7.11941 5.34275 0 71 welmef 1 C2 7.74238 5.83554 5.81679 0 71 welmef 1 N3 7.35986 4.81849 4.98789 1 71 welmef 1 C4 6.67051 4.90970 3.80609 0 71 welmef 1 C5 6.32245 6.25970 3.39334 0 71 welmef 1 C6 6.71646 7.26992 4.17063 1 71 welmef 1 O2 8.30400 5.65083 6.88562 0 71 welmef 1 O4 6.39003 3.88580 3.19596 0 71 welmef 1 C5M 5.60066 6.45125 2.08014 3 71 welmef 1 C1* 7.85254 8.25505 6.18704 1 72 welmef 2 N1 2.93651 3.20624 4.53526 0 72 welmef 2 C2 3.73738 2.95084 5.64128 0 72 welmef 2 N3 4.08408 4.07508 6.34645 1 72 welmef 2 C4 3.82321 5.38174 6.02516 0 72 welmef 2 C5 3.06424 5.58242 4.80987 0 72 welmef 2 C6 2.66550 4.49695 4.14125 1 72 welmef 2 O2 4.08949 1.82204 5.93033 0 72 welmef 2 O4 4.23412 6.28934 6.75935 0 72 welmef 2 C5M 2.76755 6.97574 4.34474 3 72 welmef 2 C1* 2.54182 2.01359 3.76866 1 73 yavkub 1 N1 5.63269 5.54338 2.77303 0 73 yavkub 1 C2 4.49660 5.75878 3.52878 0 73 yavkub 1 N3 4.41004 4.97421 4.65092 1 73 yavkub 1 C4 5.28524 3.98279 5.05035 0 73 yavkub 1 C5 6.45775 3.81304 4.21701 0 73 yavkub 1 C6 6.56998 4.58477 3.12648 1 73 yavkub 1 O2 3.65006 6.59186 3.26728 0 73 yavkub 1 O4 5.01778 3.34229 6.06330 0 73 yavkub 1 C5M 7.48519 2.80022 4.62075 3 73 yavkub 1 C1* 5.74851 6.25806 1.51582 1 74 yogyey 1 N1 0.84754 -0.08835 9.36054 0 74 yogyey 1 C2 2.04520 0.55669 9.55725 0 74 yogyey 1 N3 2.10122 1.32294 10.69426 1 74 yogyey 1 C4 1.11363 1.46155 11.65946 0 74 yogyey 1 C5 -0.11048 0.76573 11.38842 0 74 yogyey 1 C6 -0.19710 0.04613 10.26145 1 74 yogyey 1 O2 2.98404 0.47998 8.78753 0 74 yogyey 1 O4 1.34601 2.14784 12.64917 0 74 yogyey 1 C5M -1.24486 0.88665 12.36896 3 74 yogyey 1 C1* 0.71424 -1.00437 8.22732 2 75 yogyic 1 N1 4.57226 10.33327 2.09642 0 75 yogyic 1 C2 5.66865 10.39330 1.28047 0 75 yogyic 1 N3 5.72345 9.42551 0.30974 1 75 yogyic 1 C4 4.77593 8.45027 0.06169 0 75 yogyic 1 C5 3.67953 8.38779 1.00942 0 75 yogyic 1 C6 3.63298 9.32400 1.96464 1 75 yogyic 1 O2 6.53762 11.24691 1.39936 0 75 yogyic 1 O4 4.90491 7.71095 -0.90810 0 75 yogyic 1 C5M 2.65248 7.31574 0.85053 3 75 yogyic 1 C1* 4.34581 11.42904 3.05070 2 76 yuyyia 1 N1 0.48276 12.83179 8.80404 0 76 yuyyia 1 C2 1.54769 12.28259 9.50885 0 76 yuyyia 1 N3 1.60700 12.67642 10.82241 1 76 yuyyia 1 C4 0.77000 13.54715 11.49146 0 76 yuyyia 1 C5 -0.33502 14.06405 10.69780 0 76 yuyyia 1 C6 -0.41850 13.67945 9.42239 1 76 yuyyia 1 O2 2.36602 11.53800 9.01945 0 76 yuyyia 1 O4 0.99518 13.81791 12.66019 0 76 yuyyia 1 C5M -1.30054 15.00555 11.36166 3 76 yuyyia 1 C1* 0.38500 12.54719 7.37972 1 77 zabsaw 1 N1 2.18433 4.78228 2.88538 0 77 zabsaw 1 C2 2.61763 6.01078 2.41503 0 77 zabsaw 1 N3 1.93673 6.45092 1.30654 1 77 zabsaw 1 C4 0.91166 5.82595 0.65464 0 77 zabsaw 1 C5 0.58434 4.50860 1.12775 0 77 zabsaw 1 C6 1.22067 4.04702 2.21973 1 77 zabsaw 1 O2 3.52880 6.63882 2.88813 0 77 zabsaw 1 O4 0.32584 6.38556 -0.28331 0 77 zabsaw 1 C5M -0.46054 3.73759 0.41259 3 77 zabsaw 1 C1* 2.81323 4.20020 4.06814 1 78 zasquf 1 N1 1.96205 4.25821 4.43772 0 78 zasquf 1 C2 0.90541 3.83283 5.22852 0 78 zasquf 1 N3 0.80293 4.51265 6.42603 1 78 zasquf 1 C4 1.59491 5.54565 6.85591 0 78 zasquf 1 C5 2.73015 5.86296 6.03914 0 78 zasquf 1 C6 2.85153 5.21409 4.87249 1 78 zasquf 1 O2 0.14228 2.94867 4.93022 0 78 zasquf 1 O4 1.33025 6.12281 7.92168 0 78 zasquf 1 C5M 3.70520 6.89841 6.50646 3 78 zasquf 1 C1* 2.18989 3.58773 3.14064 1 79 zasram 1 N1 6.57884 3.95936 17.50155 0 79 zasram 1 C2 6.19086 4.40404 18.74572 0 79 zasram 1 N3 7.14043 5.11293 19.43064 1 79 zasram 1 C4 8.42750 5.42551 19.00411 0 79 zasram 1 C5 8.77651 4.91292 17.70154 0 79 zasram 1 C6 7.85705 4.20217 17.01840 1 79 zasram 1 O2 5.08095 4.19938 19.20587 0 79 zasram 1 O4 9.14943 6.09812 19.72973 0 79 zasram 1 C5M 10.17341 5.13154 17.19007 3 79 zasram 1 C1* 5.55485 3.28024 16.69452 1 80 zexwii 1 N1 -0.61232 19.56827 5.28697 0 80 zexwii 1 C2 -0.44929 18.59621 6.26762 0 80 zexwii 1 N3 -1.27200 18.75854 7.36932 1 80 zexwii 1 C4 -2.26958 19.69250 7.53454 0 80 zexwii 1 C5 -2.40033 20.66141 6.46186 0 80 zexwii 1 C6 -1.58031 20.53765 5.39615 1 80 zexwii 1 O2 0.34275 17.68239 6.18279 0 80 zexwii 1 O4 -2.97445 19.68183 8.54510 0 80 zexwii 1 C5M -3.41943 21.74678 6.59226 3 80 zexwii 1 C1* 0.16304 19.41394 4.06444 1 81 zexwii 2 N1 2.07749 15.31655 5.55494 0 81 zexwii 2 C2 2.22061 16.25343 4.54316 0 81 zexwii 2 N3 1.38714 16.04426 3.46449 1 81 zexwii 2 C4 0.40947 15.08021 3.33738 0 81 zexwii 2 C5 0.28033 14.16785 4.45866 0 81 zexwii 2 C6 1.10089 14.34547 5.51141 1 81 zexwii 2 O2 3.00673 17.17525 4.58153 0 81 zexwii 2 O4 -0.28571 15.03678 2.31655 0 81 zexwii 2 C5M -0.75814 13.08247 4.39512 3 81 zexwii 2 C1* 2.88567 15.50315 6.75971 1 82 zugric 1 N1 4.16741 0.26654 6.78160 0 82 zugric 1 C2 3.34812 1.07674 6.04437 0 82 zugric 1 N3 2.00687 1.00305 6.38156 1 82 zugric 1 C4 1.43312 0.24133 7.36544 0 82 zugric 1 C5 2.35346 -0.56695 8.12132 0 82 zugric 1 C6 3.65128 -0.51671 7.78245 1 82 zugric 1 O2 3.73981 1.78949 5.14745 0 82 zugric 1 O4 0.21129 0.30326 7.55126 0 82 zugric 1 C5M 1.83483 -1.42949 9.23839 3 82 zugric 1 C1* 5.61974 0.28964 6.53183 2 83 zugric 2 N1 5.29737 6.16389 5.96609 0 83 zugric 2 C2 6.02646 7.25110 5.57032 0 83 zugric 2 N3 6.80649 7.03400 4.45805 1 83 zugric 2 C4 6.90504 5.87511 3.71993 0 83 zugric 2 C5 6.14588 4.76060 4.22312 0 83 zugric 2 C6 5.38756 4.95214 5.30644 1 83 zugric 2 O2 5.97885 8.33841 6.13393 0 83 zugric 2 O4 7.62661 5.86767 2.72432 0 83 zugric 2 C5M 6.23691 3.44893 3.50313 3 83 zugric 2 C1* 4.46639 6.30347 7.18289 2 #