# Minimized with a chisquare of 0.001152. ################################################################################ # # File: ade # Date: 08-Dec-97 13:22:03 # # 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_ade # _chem_comp.id ade _chem_comp.name 'neutral adenine' _chem_comp.type base _chem_comp.parent ade _chem_comp.formula 'H4 C6 N5 ' _chem_comp.formula_weight 146.14 _chem_comp.number_atoms_all 15 _chem_comp.number_atoms_nh 11 _chem_comp.ndb_formal_charge 0 _chem_comp.model_details 'Model constructed for neutral adenine with an N9-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 ade N1 N base 0 -0.0813 6.4028 -6.6515 ade C2 C base 0 0.6106 5.2685 -6.4775 ade N3 N base 0 1.4529 4.9384 -5.5032 ade C4 C base 0 1.5642 5.9407 -4.6128 ade C5 C base 0 0.9219 7.1641 -4.6570 ade C6 C base 0 0.0531 7.3906 -5.7388 ade N7 N base 0 1.2321 7.9242 -3.5380 ade C8 C base 0 2.0423 7.1549 -2.8519 ade N9 N base 0 2.2864 5.9390 -3.4433 ade N6 N base 0 -0.6397 8.5200 -5.9100 ade C1* C base 0 3.1349 4.8590 -2.9460 ade H2 H base 0 . . . ade H8 H base 0 . . . ade HA6 H base 0 . . . ade HB6 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 ade N1 C2 sing 1.3402 0.0098 ade C2 N3 doub 1.3296 0.0097 ade N3 C4 sing 1.3453 0.0065 ade C4 C5 doub 1.3822 0.0080 ade C5 C6 sing 1.4058 0.0101 ade C6 N1 doub 1.3516 0.0081 ade C5 N7 sing 1.3879 0.0085 ade N7 C8 doub 1.3111 0.0084 ade C8 N9 sing 1.3740 0.0101 ade N9 C4 sing 1.3744 0.0072 ade C6 N6 sing 1.3359 0.0088 ade N9 C1* sing 1.4606 0.0180 ade C2 H2 sing . . ade C8 H8 sing . . ade N6 HA6 sing . . ade N6 HB6 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 ade N1 C2 '1,2,5 ' ade 1.3400 1.3402 0.0002 ade C2 N3 '1,2,5 ' ade 1.3295 1.3296 0.0001 ade N3 C4 '1,2,5 ' ade 1.3453 1.3453 0.0000 ade C4 C5 '1,2,5 ' ade 1.3824 1.3822 -0.0002 ade C5 C6 '1,2,5 ' ade 1.4058 1.4058 0.0000 ade C6 N1 '1,2,5 ' ade 1.3516 1.3516 0.0000 ade C5 N7 '1,2,5 ' ade 1.3879 1.3879 0.0000 ade N7 C8 '1,2,5 ' ade 1.3111 1.3111 0.0000 ade C8 N9 '1,2,5 ' ade 1.3740 1.3740 0.0000 ade N9 C4 '1,2,5 ' ade 1.3745 1.3744 -0.0001 ade C6 N6 1 ade 1.3359 1.3359 0.0000 ade N9 C1* 1 ade 1.4607 1.4606 -0.0001 ade C2 H2 1 ade . . . ade C8 H8 1 ade . . . ade N6 HA6 1 ade . . . ade N6 HB6 1 ade . . . # 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 ade C6 N1 C2 118.64 1.05 2.31 0.02 ade N1 C2 N3 129.23 0.87 2.41 0.01 ade C2 N3 C4 110.62 0.62 2.20 0.01 ade N3 C4 C5 126.85 0.71 2.44 0.01 ade C4 C5 C6 117.03 0.52 2.38 0.01 ade C5 C6 N1 117.58 0.81 2.36 0.01 ade C4 C5 N7 110.79 0.68 2.28 0.01 ade C5 N7 C8 103.80 0.54 2.12 0.01 ade N7 C8 N9 113.81 0.55 2.25 0.01 ade C8 N9 C4 105.76 0.50 2.19 0.01 ade N9 C4 C5 105.82 0.53 2.20 0.01 ade N3 C4 N9 127.32 0.84 2.44 0.01 ade C6 C5 N7 132.14 0.75 2.55 0.01 ade N1 C6 N6 118.67 0.80 2.31 0.01 ade C5 C6 N6 123.74 0.82 2.42 0.01 ade C8 N9 C1* 127.57 1.91 2.54 0.03 ade C4 N9 C1* 126.46 1.86 2.53 0.02 # loop_ _chem_comp_tor.comp_id _chem_comp_tor.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 ade N1-C2-N3-C4 N1 C2 N3 C4 ade C2-N3-C4-C5 C2 N3 C4 C5 ade N3-C4-C5-C6 N3 C4 C5 C6 ade C4-C5-C6-N1 C4 C5 C6 N1 ade C5-C6-N1-C2 C5 C6 N1 C2 ade C6-N1-C2-N3 C6 N1 C2 N3 ade N9-C4-C5-N7 N9 C4 C5 N7 ade C4-C5-N7-C8 C4 C5 N7 C8 ade C5-N7-C8-N9 C5 N7 C8 N9 ade N7-C8-N9-C4 N7 C8 N9 C4 ade C8-N9-C4-C5 C8 N9 C4 C5 ade C2-N1-C6-N6 C2 N1 C6 N6 ade N7-C8-N9-C1* N7 C8 N9 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 ade C6 N1 C2 ade 118.66 118.64 -0.02 ade N1 C2 N3 ade 129.23 129.23 0.00 ade C2 N3 C4 ade 110.64 110.62 -0.02 ade N3 C4 C5 ade 126.85 126.85 0.00 ade C4 C5 C6 ade 117.03 117.03 0.00 ade C5 C6 N1 ade 117.60 117.58 -0.02 ade C4 C5 N7 ade 110.79 110.79 0.00 ade C5 N7 C8 ade 103.81 103.80 -0.01 ade N7 C8 N9 ade 113.81 113.81 0.00 ade C8 N9 C4 ade 105.77 105.76 -0.01 ade N9 C4 C5 ade 105.81 105.82 0.01 ade N3 C4 N9 ade 127.28 127.32 0.04 ade C6 C5 N7 ade 132.09 132.14 0.05 ade N1 C6 N6 ade 118.67 118.67 0.00 ade C5 C6 N6 ade 123.73 123.74 0.01 ade C8 N9 C1* ade 127.66 127.57 -0.09 ade C4 N9 C1* ade 126.57 126.46 -0.11 # 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 ade N1-C2-N3-C4 ade 0.08 0.06 -0.02 ade C2-N3-C4-C5 ade 359.75 359.77 0.02 ade N3-C4-C5-C6 ade 0.40 0.39 -0.01 ade C4-C5-C6-N1 ade 359.65 359.63 -0.02 ade C5-C6-N1-C2 ade 0.21 0.24 0.03 ade C6-N1-C2-N3 ade 359.93 359.91 -0.02 ade N9-C4-C5-N7 ade 0.07 0.07 0.00 ade C4-C5-N7-C8 ade 359.97 359.97 0.00 ade C5-N7-C8-N9 ade 359.98 359.97 -0.01 ade N7-C8-N9-C4 ade 0.07 0.07 0.00 ade C8-N9-C4-C5 ade 359.92 359.92 0.00 ade C2-N1-C6-N6 ade 180.20 180.22 0.02 ade N7-C8-N9-C1* ade 180.03 179.99 -0.04 # 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 ade N1-C2-N3-C4 0.06 1.36 2.66 0.01 ade C2-N3-C4-C5 359.77 1.33 2.65 0.01 ade N3-C4-C5-C6 0.39 1.82 2.83 0.01 ade C4-C5-C6-N1 359.63 1.92 2.66 0.01 ade C5-C6-N1-C2 0.24 1.66 2.65 0.01 ade C6-N1-C2-N3 359.91 1.51 2.83 0.01 ade N9-C4-C5-N7 0.07 0.90 2.25 0.01 ade C4-C5-N7-C8 359.97 0.74 2.19 0.01 ade C5-N7-C8-N9 359.97 0.80 2.20 0.01 ade N7-C8-N9-C4 0.07 0.99 2.28 0.01 ade C8-N9-C4-C5 359.92 0.96 2.12 0.01 ade C2-N1-C6-N6 180.22 1.78 3.53 0.02 ade N7-C8-N9-C1* 179.99 4.64 3.65 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 ade 't1 *coordinates .gt. 0' 1 . . (t2) csd ade 't2 *rfact 0.0 - 0.06' 2 . . (t3) csd ade 't3 *sigf 1-2' 3 . . (t4) csd ade 't4 *maxatomicno .le. 30' 4 . . . csd ade '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 acados ade 1 4.10 0.006-0.010A '3'-O-ACETYLADENOSINE' 'S.T.RAO,M.SUNDARALINGAM 1970, J.AM.CHEM.SOC., 92, 4963' adenos01 ade 1 4.40 0.001-0.005A 'ADENOSINE (NEUTRON DIFFRACTION AT 123 DEG.K)' ;W.T.KLOOSTER,J.R.RUBLE,B.M.CRAVEN,R.K.MCMULLAN 1991, ACTA CRYSTALLOGR.,SECT.B (STR.SCI.), 47, 376 ; admpot10 ade 1 2.90 0.001-0.005A ;ADENOSINE-5'-METHYLPHOSPHONATE HEMIHYDRATE ; 'C.L.BARNES,S.W.HAWKINSON 1979, ACTA CRYSTALLOGR.,SECT.B, 35, 1724' admpot10 ade 2 2.90 0.001-0.005A ;ADENOSINE-5'-METHYLPHOSPHONATE HEMIHYDRATE ; 'C.L.BARNES,S.W.HAWKINSON 1979, ACTA CRYSTALLOGR.,SECT.B, 35, 1724' adprop ade 1 4.90 0.006-0.010A 3-(ADENIN-9-YL)-PROPIONAMIDE 'M.TAKIMOTO,A.TAKENAKA,Y.SASADA 1981, BULL.CHEM.SOC.JPN., 54, 1635' adypur10 ade 1 5.70 0.006-0.010A ;SODIUM ADENYLYL-(3'-5')-URIDINE DINUCLEOTIDE HEXAHYDRATE ; ;N.C.SEEMAN,J.M.ROSENBERG,F.L.SUDDATH,J.J.P.KIM,A.RICH 1976, J.MOL.BIOL., 104, 109 ; adypur10 ade 2 5.70 0.006-0.010A ;SODIUM ADENYLYL-(3'-5')-URIDINE DINUCLEOTIDE HEXAHYDRATE ; ;N.C.SEEMAN,J.M.ROSENBERG,F.L.SUDDATH,J.J.P.KIM,A.RICH 1976, J.MOL.BIOL., 104, 109 ; amdoad ade 1 5.30 0.006-0.010A ;ALPHA-D-2'-AMINO-2'-DEOXYADENOSINE MONOHYDRATE ; 'D.C.ROHRER,M.SUNDARALINGAM 1970, J.AM.CHEM.SOC., 92, 4956' amoada ade 1 3.40 0.001-0.005A ;3'-AMINO-3'-DEOXYADENOSINE (ANTIBIOTIC AND ANTITUMOUR ACTIVITY) ; 'W.S.SHELDRICK,M.MORR 1980, ACTA CRYSTALLOGR.,SECT.B, 36, 2328' amoadb ade 1 5.50 0.006-0.010A ;3'-CYCLOBUTYLAMINO-3'-DEOXYADENOSINE METHANOL SOLVATE (STRUCTURE RELATED TO THAT OF A NUCLEOSIDE ANTIBIOTIC AGENT) ; 'W.S.SHELDRICK,M.MORR 1980, ACTA CRYSTALLOGR.,SECT.B, 36, 2328' amoadc ade 1 4.40 0.001-0.005A ;3'-(N-BENZYL-N-METHYLAMINO)-3'-DEOXYADENOSINE (STRUCTURE RELATED TO THAT OF A NUCLEOSIDE ANTIBIOTIC AGENT) ; 'W.S.SHELDRICK,M.MORR 1980, ACTA CRYSTALLOGR.,SECT.B, 36, 2328' araden10 ade 1 3.20 0.001-0.005A '9-BETA-D-ARABINOFURANOSYL-ADENINE (FOR STEREOISOMER SEE ARFUAE)' 'G.BUNICK,D.VOET 1974, ACTA CRYSTALLOGR.,SECT.B, 30, 1651' bedlif ade 1 3.80 0.001-0.005A ;(1R-(1ALPHA,2ALPHA,3BETA))-3-(6-AMINO-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)-4-CYCLOPENTENE-1,2-DIOL NEPLANOCIN A ; 'M.HAYASHI,S.YAGINUMA,H.YOSHIOKA,K.NAKATSU 1981, J.ANTIBIOT., 34, 675' betwus ade 1 5.50 0.006-0.010A ;3',6'-O-(1,1,3,3-TETRAISOPROPYL-DISILOXANE-1,3-DIYL)-NEPLANOCIN A (ANTITUMOUR AND ANTIBIOTIC DRUG.) ; ;M.YAMAZAKI,K.HAMADA,Y.YAMAGATA,T.FUJIWARA,K.-I.TOMITA,K.FUKUKAWA,T.UEDA,T.HIRANO 1982, ACTA CRYSTALLOGR.,SECT.B, 38, 1176 ; betwus ade 2 5.50 0.006-0.010A ;3',6'-O-(1,1,3,3-TETRAISOPROPYL-DISILOXANE-1,3-DIYL)-NEPLANOCIN A (ANTITUMOUR AND ANTIBIOTIC DRUG.) ; ;M.YAMAZAKI,K.HAMADA,Y.YAMAGATA,T.FUJIWARA,K.-I.TOMITA,K.FUKUKAWA,T.UEDA,T.HIRANO 1982, ACTA CRYSTALLOGR.,SECT.B, 38, 1176 ; boyduo ade 1 3.70 0.006-0.010A 'ADENIN-9-YL-ETHYLAMINE PHENYLACETIC ACID' 'T.ISHIDA,M.DOI,T.OKUNO,M.INOUE 1982, CHEM.PHARM.BULL., 30, 4249' buvpox ade 1 5.10 0.006-0.010A ;(C1'-R,C3'-R,C4'-R)-2'-DEOXY-3'-S-ETHYL-3'-THIOADENOSINE (ABSOLUTE CONFIGURATION) ; 'B.DIMKE,E.SCHLIMME,V.ZABEL,W.SAENGER 1983, LIEBIGS ANN.CHEM.,, 1409' bzapuc20 ade 1 5.80 0.006-0.010A 'BENZYL 6-AMINOPURINE-9-CARBOXYLIC ACID' ;T.SRIKRISHNAN,R.PARTHASARATHY,S.P.DUTTA,G.B.CHHEDA 1979, ACTA CRYSTALLOGR.,SECT.B, 35, 2736 ; bzapuc20 ade 2 5.80 0.006-0.010A 'BENZYL 6-AMINOPURINE-9-CARBOXYLIC ACID' ;T.SRIKRISHNAN,R.PARTHASARATHY,S.P.DUTTA,G.B.CHHEDA 1979, ACTA CRYSTALLOGR.,SECT.B, 35, 2736 ; cezbis ade 1 3.50 0.001-0.005A '2'-DEOXYADENOSINE' 'T.SATO 1984, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 40, 880' cezmez ade 1 2.40 0.001-0.005A ;CALCIUM 2'-DEOXYADENOSINE-5'-PHOSPHATE PENTAHYDRATE ; 'T.SATO 1984, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 40, 738' cidgur ade 1 4.50 0.001-0.005A ;2'(R)-MERCAPTO-2'-DEOXYNEPLANOCIN A ; ;K.KINOSHITA,M.HAYASHI,T.HIRANO,K.NAKATSU,K.FUKUKAWA,T.UEDA 1983, NUCLEOSIDES AND NUCLEOTIDES, 2, 319 ; coczid ade 1 3.90 0.001-0.005A 'ADENOSINE-5'-O-DIETHYL-PHOSPHATE' 'R.G.BRENNAN,N.S.KONDO,M.SUNDARALINGAM 1984, J.AM.CHEM.SOC., 106, 5671' cubrum ade 1 5.90 0.001-0.005A 3-(ADENIN-9-YL)-N-(2-SUCCINIMIDYL)-PROPIONAMIDE 'M.TAKIMOTO,A.TAKENAKA,Y.SASADA 1984, BULL.CHEM.SOC.JPN., 57, 3070' dadpnh10 ade 1 6.00 0.006-0.010A ;SODIUM DEOXYADENOSINE-5'-PHOSPHATE HEXAHYDRATE ; 'B.S.REDDY,M.A.VISWAMITRA 1975, ACTA CRYSTALLOGR.,SECT.B, 31, 19' dhoads01 ade 1 4.30 0.001-0.005A '2',3'-DIDEHYDRO-2',3'-DIDEOXYADENOSINE' ;C.K.CHU,V.S.BHADTI,B.DOBOSZEWSKI,Z.P.GU,Y.KOSUGI,K.C.PULLAIAH,P.VAN ROEY 1989, J.ORG.CHEM., 54, 2217 ; dhoads10 ade 1 4.50 0.001-0.005A '2',3'-DIDEOXY-2',3'-DIDEHYDROADENOSINE' 'W.L.B.HUTCHEON,M.N.G.JAMES 1974, ACTA CRYSTALLOGR.,SECT.B, 30, 1777' dohgem ade 1 4.50 0.006-0.010A 9-(2-((4-IMIDAZOLYL)-METHYLTHIO)-ETHYL)-ADENINE ;M.TAKIMOTO-KAMIMURA,A.TAKENAKA,Y.SASADA,M.OHKI 1986, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 42, 601 ; dorjoj ade 1 4.80 0.006-0.010A '2',3',5'-TRI-O-ACETYLADENOSINE' ;C.C.WILSON,P.TOLLIN,R.A.HOWIE 1986, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 42, 697 ; duvheh10 ade 1 4.50 0.006-0.010A ;ADENOSINE-5'-MONONICOTINATE TRIHYDRATE ; ;N.RAMASUBBU,R.PARTHASARATHY 1988, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 44, 2140 ; eadpba ade 1 5.90 0.001-0.005A '9-ETHYLADENINE-PARABANIC ACID' 'H.-S.SHIEH,D.VOET 1976, ACTA CRYSTALLOGR.,SECT.B, 32, 2361' fabfuj01 ade 1 4.50 0.006-0.010A '9-(2-HYDROXYETHYL)ADENINE (FORM II)' ;A.TAKENAKA,M.SHIBATA,Y.SASADA 1986, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 42, 1336 ; fabfuj01 ade 2 4.50 0.006-0.010A '9-(2-HYDROXYETHYL)ADENINE (FORM II)' ;A.TAKENAKA,M.SHIBATA,Y.SASADA 1986, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 42, 1336 ; fibgec ade 1 4.50 0.001-0.005A ;9-(2-CHLORO-6-FLUOROBENZYL)ADENINE (ANTICOCCIDIOL ACTIVITY, AT 163 DEG.K) ARPRINOCID ; 'S.K.ARORA,S.B.LARSON 1987, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 43, 912' fikhai ade 1 5.40 0.001-0.005A '2'-DEOXY-3',5'-DI-O-ACETYL-ADENOSINE' 'L.H.KOOLE,H.M.BUCK,J.A.KANTERS,A.SCHOUTEN 1987, CAN.J.CHEM., 65, 326' fikhai01 ade 1 4.80 0.006-0.010A '3',5'-DI-O-ACETYL-2'-DEOXYADENOSINE' 'J.N.LOW,R.A.HOWIE 1988, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 44, 2202' foylua ade 1 4.40 0.001-0.005A '3'-O-ACETYL-2'-DEOXYADENOSINE' ;J.N.LOW,P.TOLLIN,R.A.HOWIE 1987, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 43, 2184 ; gahhig ade 1 3.20 0.001-0.005A ;2',3'-DIDEOXYADENOSINE (AGENT OF POTENTIAL USE IN AIDS THERAPY) ; ;J.V.SILVERTON,F.R.QUINN,R.D.HAUGWITZ,L.J.TODARO 1988, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 44, 321 ; gahhig01 ade 1 4.30 0.001-0.005A ;2',3'-DIDEOXYADENOSINE (AT 165 DEG.K, AGENT OF POTENTIAL USE IN AIDS THERAPY) ; ;C.K.CHU,V.S.BHADTI,B.DOBOSZEWSKI,Z.P.GU,Y.KOSUGI,K.C.PULLAIAH,P.VAN ROEY 1989, J.ORG.CHEM., 54, 2217 ; hahkeg ade 1 3.60 0.001-0.005A '4-(ADENIN-9-YL)-1,6-ANHYDRO-4-DEOXY-BETA-D-GLUCOPYRANOSE DIHYDRATE' 'P.LUGER,E.RABIUS 1992, CARBOHYDR.RES., 233, 225' hifkem ade 1 3.60 0.006-0.010A ;TETRASODIUM P,P''-BIS(5'-ADENOSYL)TETRAPHOSPHATE DODECAHYDRATE ; ;D.WATANABE,M.ISHIKAWA,M.YAMASAKI,M.OZAKI,T.KATAYAMA,H.NAKAJIMA 1996, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 52, 338 ; hifkem ade 2 3.60 0.006-0.010A ;TETRASODIUM P,P''-BIS(5'-ADENOSYL)TETRAPHOSPHATE DODECAHYDRATE ; ;D.WATANABE,M.ISHIKAWA,M.YAMASAKI,M.OZAKI,T.KATAYAMA,H.NAKAJIMA 1996, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 52, 338 ; jahlaf ade 1 5.10 0.001-0.005A '5'(R)-C-VINYL-2',3'-O-ISOPROPYLIDENEADENOSINE' ;V.M.VRUDHULA,F.KAPPLER,C.AFSHAR,S.L.GINELL,L.LESSINGER,A.HAMPTON 1989, J.MED.CHEM., 32, 885 ; kemyeg ade 1 3.70 0.001-0.005A '1-(6-AMINO-9H-PURIN-9-YL)-1-DEOXY-N-ETHYL-BETA-D-RIBOFURANURONAMIDE MONOHYDRATE' ;W.H.MOOS,H.W.HAMILTON,D.F.ORTWINE,M.D.TAYLOR,A.T.MCPHAIL 1989, NUCLEOSIDES AND NUCLEOTIDES, 8, 449 ; kubguj ade 1 3.30 0.001-0.005A ;(2R,4R)-(4-(6'-AMINO-9'H-PURIN-9'-YL)TETRAHYDROFUR-2-YL)METHANOL (DEMONSTRATES ANTIVIRAL ACTIVITY AGAINST HIV-1 (RF STRAIN) IN VITRO, FOR STEREOISOMER SEE HEMYIH) ; ;M.F.JONES,S.A.NOBLE,C.A.ROBERTSON,R.STORER,R.M.HIGHCOCK,R.B.LAMONT 1992, J.CHEM.SOC.,PERKIN TRANS.1,, 1427 ; meaden01 ade 1 4.80 0.001-0.005A 9-METHYLADENINE 'T.J.KISTENMACHER,M.ROSSI 1977, ACTA CRYSTALLOGR.,SECT.B, 33, 253' meaden02 ade 1 4.90 0.001-0.005A '9-METHYL-ADENINE (AT 126 DEG.K,NEUTRON STUDY)' 'R.K.MCMULLAN,P.BENCI,B.M.CRAVEN 1980, ACTA CRYSTALLOGR.,SECT.B, 36, 1424' naamph10 ade 1 3.70 0.001-0.005A ;SODIUM ADENOSINE-(3'-5')-CYCLIC-MONOPHOSPHATE TETRAHYDRATE (MONOCLINIC FORM) ; 'K.I.VARUGHESE,C.T.LU,G.KARTHA 1982, J.AM.CHEM.SOC., 104, 3398' naamph10 ade 2 3.70 0.001-0.005A ;SODIUM ADENOSINE-(3'-5')-CYCLIC-MONOPHOSPHATE TETRAHYDRATE (MONOCLINIC FORM) ; 'K.I.VARUGHESE,C.T.LU,G.KARTHA 1982, J.AM.CHEM.SOC., 104, 3398' naglai ade 1 5.70 0.006-0.010A 'N-9--((2'-DEOXY-BETA-D-RIBO-PENTOFURANOSYL)METHYL)ADENINE' ;N.HOSSAIN,N.BLATON,O.PEETERS,J.ROZENSKI,P.A.HERDEWIJN 1996, TETRAHEDRON, 52, 5563 ; nakzuu ade 1 4.42 0.006-0.010A ;(1R,2S,4S,5S)-1-HYDROXYMETHYL-2-HYDROXY-4-(6-AMINO-9-PURINYL)BICYCLO(3.1.0)HEXANE DIHYDRATE (IN VITRO ANTIVIRAL ACTIVITY, AT 223 DEG.K) ; ;M.A.SIDDIQUI,H.FORD JUNIOR,C.GEORGE,V.E.MARQUEZ 1996, NUCLEOSIDES AND NUCLEOTIDES, 15, 235 ; nakzuu ade 2 4.42 0.006-0.010A ;(1R,2S,4S,5S)-1-HYDROXYMETHYL-2-HYDROXY-4-(6-AMINO-9-PURINYL)BICYCLO(3.1.0)HEXANE DIHYDRATE (IN VITRO ANTIVIRAL ACTIVITY, AT 223 DEG.K) ; ;M.A.SIDDIQUI,H.FORD JUNIOR,C.GEORGE,V.E.MARQUEZ 1996, NUCLEOSIDES AND NUCLEOTIDES, 15, 235 ; opadna ade 1 2.60 0.001-0.005A '(S)-9-(2,3-DIHYDROXYPROPYL)-ADENINE (FOR RACEMATE SEE OPADNB)' 'G.S.D.KING,L.SENGIER 1981, J.CHEM.RES., 121, 1501' opadna01 ade 1 4.20 0.001-0.005A '(S)-9-(2,3-DIHYDROXYPROPYL)-ADENINE (FOR RACEMATE SEE OPADNB)' ;G.V.GURSKAYA,G.M.DZHAVADOVA,D.G.VASIL'EV,T.L.TSILEVICH,S.G.ZAVGORODNII,V.L.FLORENT'EV 1984, BIOORG.KHIM., 10, 1414 ; opadnb ade 1 6.00 0.001-0.005A '(RS)-9-(2,3-DIHYDROXYPROPYL)-ADENINE (FOR STEREOISOMER (S) SEE OPADNA)' 'G.S.D.KING,L.SENGIER 1981, J.CHEM.RES., 121, 1501' pakwon ade 1 2.80 0.001-0.005A '9-(2',3'-DIDEOXY-BETA-D-GLUCOPYRANOSYL)ADENINE' ;M.BOHRINGER,H.-J.ROTH,J.HUNZIKER,M.GOBEL,R.KRISHNAN,A.GIGER,B.SCHWEIZER,J.SCHREIBER,C.LEUMANN,A.ESCHENMOSER 1992, HELV.CHIM.ACTA, 75, 1416 ; pextan ade 1 4.30 0.006-0.010A ;2'-O-METHYL-CIS-ADENOSINE-3',5'-CYCLIC-METHYL-MONOPHOSPHATE METHANOL SOLVATE ; ;N.L.H.L.BROEDERS,A.P.VAN DER HEIDEN,L.H.KOOLE,J.A.KANTERS,A.SCHOUTEN 1993, CAN.J.CHEM., 71, 855 ; pivsui ade 1 3.40 0.001-0.005A 9-(3-DEOXY-ALPHA-D-ERYTHRO-2-HEXULOFURANOSYL)ADENINE ;A.AZHAYEV,A.GUZAEV,J.HOVINEN,J.MATTINEN,R.SILLANPAA,H.LONNBERG 1994, SYNTHESIS,, 396 ; vavtob ade 1 4.50 0.001-0.005A 9-VINYLADENINE ;D.SCHARFENBERG-PFEIFFER,R.-G.KRETSCHMER,S.HOFFMANN 1988, CRYST.RES.AND TECHNOL., 23, 881 ; vavtob ade 2 4.50 0.001-0.005A 9-VINYLADENINE ;D.SCHARFENBERG-PFEIFFER,R.-G.KRETSCHMER,S.HOFFMANN 1988, CRYST.RES.AND TECHNOL., 23, 881 ; vomfos ade 1 4.10 0.001-0.005A '2',3'-O-ANHYDROADENOSINE' ;L.H.KOOLE,S.NEIDLE,M.D.CRAWFORD,A.A.KRAYEVSKI,G.V.GURSKAYA,A.SANDSTROM,JIN-CHANG WU,WEIMIN TONG,J.CHATTOPADHYAYA 1991, J.ORG.CHEM., 56, 6884 ; vomfos ade 2 4.10 0.001-0.005A '2',3'-O-ANHYDROADENOSINE' ;L.H.KOOLE,S.NEIDLE,M.D.CRAWFORD,A.A.KRAYEVSKI,G.V.GURSKAYA,A.SANDSTROM,JIN-CHANG WU,WEIMIN TONG,J.CHATTOPADHYAYA 1991, J.ORG.CHEM., 56, 6884 ; wajzem ade 1 4.10 0.006-0.010A ALPHA-(9-ADENINYLMETHYL)BUTYROLACTONE ;A.K.DAS,M.DATTA,S.K.MAZUMDAR,N.DAS,S.K.TALAPATRA,P.SCHEINER,G.BOCELLI 1993, J.CRYSTALLOGR.SPECTROSC.RES., 23, 247 ; wibxek ade 1 3.18 0.001-0.005A ;ETHYL 9-(6-AMINO-(IMIDAZO(5,4-D)PYRIMIDINE))-ACETATE (AT 122 DEG.K) ETHYL ADENIN-9-YLACETATE ; 'C.FLENSBURG,M.EGHOLM 1994, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 50, 1480' wipwex ade 1 2.68 0.001-0.005A ;(2',3'-DIDEOXY-BETA-D-GLYCERO-PENT-2'-ENOPYRANOSYL)ADENINE MONOHYDRATE ; 'B.DOBOSZEWSKI,N.BLATON,P.HERDEWIJN 1995, J.ORG.CHEM., 60, 7909' wipwex ade 2 2.68 0.001-0.005A ;(2',3'-DIDEOXY-BETA-D-GLYCERO-PENT-2'-ENOPYRANOSYL)ADENINE MONOHYDRATE ; 'B.DOBOSZEWSKI,N.BLATON,P.HERDEWIJN 1995, J.ORG.CHEM., 60, 7909' yabgaj ade 1 5.60 0.006-0.010A 'NEPLANOCIN F MONOHYDRATE' 'M.BODENTEICH,V.E.MARQUEZ,W.H.HALLOWS,B.M.GOLDSTEIN 1992, J.ORG.CHEM., 57, 2071' zevtid ade 1 5.10 0.006-0.010A ;2'-DEOXY-2'-(3-METHOXYBENZAMIDO)ADENOSINE (GAPDH INHIBITORY ACTIVITY) ; ;S.VAN CALENBERGH,C.L.M.J.VERLINDE,J.SOENENS,A.DE BRUYN,M.CALLENS,N.M.BLATON,O.M.PEETERS,J.ROZENSKI,W.G.J.HOL,P.HERDEWIJN 1995, J.MED.CHEM., 38, 3838 ; zevtid ade 2 5.10 0.006-0.010A ;2'-DEOXY-2'-(3-METHOXYBENZAMIDO)ADENOSINE (GAPDH INHIBITORY ACTIVITY) ; ;S.VAN CALENBERGH,C.L.M.J.VERLINDE,J.SOENENS,A.DE BRUYN,M.CALLENS,N.M.BLATON,O.M.PEETERS,J.ROZENSKI,W.G.J.HOL,P.HERDEWIJN 1995, J.MED.CHEM., 38, 3838 ; # _ndb_dbsearch.db csd _ndb_dbsearch.sample_size 69 _ndb_dbsearch.id ade _ndb_dbsearch.dbversion 512 _ndb_dbsearch.time ;Mon Dec 8 13:21:23 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 acados 1 N1 -0.08126 6.40285 -6.65153 0 1 acados 1 C2 0.80397 5.40926 -6.56947 1 1 acados 1 N3 1.55501 5.04360 -5.52471 0 1 acados 1 C4 1.32600 5.82284 -4.46141 0 1 acados 1 C5 0.46170 6.89460 -4.40935 0 1 acados 1 C6 -0.28194 7.18209 -5.58118 0 1 acados 1 N7 0.46416 7.47209 -3.12723 0 1 acados 1 C8 1.33585 6.74708 -2.46190 1 1 acados 1 N9 1.87758 5.73205 -3.19958 0 1 acados 1 N6 -1.15856 8.18702 -5.67824 2 1 acados 1 C1* 2.78128 4.70946 -2.69750 1 2 adenos01 1 N1 4.38328 -0.91904 1.44582 0 2 adenos01 1 C2 3.76612 -0.75448 2.62241 1 2 adenos01 1 N3 3.01634 0.27290 3.02597 0 2 adenos01 1 C4 2.92903 1.20924 2.06388 0 2 adenos01 1 C5 3.54024 1.19337 0.81272 0 2 adenos01 1 C6 4.31491 0.05079 0.50231 0 2 adenos01 1 N7 3.21323 2.33626 0.09797 0 2 adenos01 1 C8 2.42911 3.00687 0.91017 1 2 adenos01 1 N9 2.22311 2.38234 2.11581 0 2 adenos01 1 N6 4.96021 -0.13957 -0.65030 2 2 adenos01 1 C1* 1.44759 2.82614 3.27725 1 3 admpot10 1 N1 13.88260 3.40669 6.88955 0 3 admpot10 1 C2 12.70389 2.79037 6.63279 1 3 admpot10 1 N3 11.68421 3.33522 6.03397 0 3 admpot10 1 C4 11.93263 4.61774 5.68028 0 3 admpot10 1 C5 13.09783 5.33780 5.86771 0 3 admpot10 1 C6 14.16740 4.68268 6.51085 0 3 admpot10 1 N7 12.97310 6.61933 5.36795 0 3 admpot10 1 C8 11.74346 6.66259 4.90429 1 3 admpot10 1 N9 11.06783 5.47319 5.05255 0 3 admpot10 1 N6 15.35547 5.20657 6.76671 2 3 admpot10 1 C1* 9.67811 5.17417 4.69519 1 4 admpot10 2 N1 1.63190 6.18120 2.70329 0 4 admpot10 2 C2 1.13506 4.93192 2.84374 1 4 admpot10 2 N3 1.73792 3.92189 3.44963 0 4 admpot10 2 C4 2.95509 4.27387 3.91784 0 4 admpot10 2 C5 3.54861 5.52015 3.84886 0 4 admpot10 2 C6 2.81269 6.55620 3.23863 0 4 admpot10 2 N7 4.79072 5.51625 4.44839 0 4 admpot10 2 C8 4.93520 4.27810 4.84382 1 4 admpot10 2 N9 3.86251 3.47468 4.56351 0 4 admpot10 2 N6 3.22015 7.81799 3.14909 2 4 admpot10 2 C1* 3.76377 2.04380 4.84729 1 5 adprop 1 N1 7.08411 4.16658 1.79438 0 5 adprop 1 C2 7.98547 4.49320 0.86535 1 5 adprop 1 N3 8.90106 3.73323 0.27201 0 5 adprop 1 C4 8.82145 2.46769 0.73241 0 5 adprop 1 C5 7.93806 1.97094 1.67773 0 5 adprop 1 C6 7.03470 2.88659 2.22877 0 5 adprop 1 N7 8.17089 0.61953 1.89802 0 5 adprop 1 C8 9.17082 0.33705 1.08951 1 5 adprop 1 N9 9.60128 1.40518 0.34883 0 5 adprop 1 N6 6.12136 2.58485 3.15413 2 5 adprop 1 C1* 10.81033 1.49586 -0.48240 2 6 adypur10 1 N1 -4.79004 -0.78405 2.70268 0 6 adypur10 1 C2 -4.32952 0.31677 2.09767 1 6 adypur10 1 N3 -3.42628 0.42702 1.11317 0 6 adypur10 1 C4 -3.02089 -0.79630 0.75248 0 6 adypur10 1 C5 -3.35516 -2.00911 1.28519 0 6 adypur10 1 C6 -4.34730 -1.96711 2.33094 0 6 adypur10 1 N7 -2.70795 -3.05392 0.71201 0 6 adypur10 1 C8 -1.95051 -2.46064 -0.18823 1 6 adypur10 1 N9 -2.07853 -1.08856 -0.18337 0 6 adypur10 1 N6 -4.79359 -3.09943 2.94423 2 6 adypur10 1 C1* -1.41532 -0.12601 -1.09018 1 7 adypur10 2 N1 12.91390 -0.65454 4.44735 0 7 adypur10 2 C2 12.38404 0.46728 4.98069 1 7 adypur10 2 N3 11.45768 0.58628 5.94387 0 7 adypur10 2 C4 11.11274 -0.64929 6.39804 0 7 adypur10 2 C5 11.57148 -1.85686 5.97622 0 7 adypur10 2 C6 12.51028 -1.86211 4.92871 0 7 adypur10 2 N7 11.00428 -2.87716 6.68511 0 7 adypur10 2 C8 10.20772 -2.25763 7.54444 1 7 adypur10 2 N9 10.21483 -0.91530 7.39036 0 7 adypur10 2 N6 13.04014 -2.98217 4.39344 2 7 adypur10 2 C1* 9.46806 0.08751 8.18528 1 8 amdoad 1 N1 4.99936 -1.55572 -2.07754 0 8 amdoad 1 C2 6.25143 -1.04219 -2.12282 1 8 amdoad 1 N3 6.63951 0.22711 -2.09860 0 8 amdoad 1 C4 5.58280 1.03224 -2.07961 0 8 amdoad 1 C5 4.25846 0.68772 -2.03509 0 8 amdoad 1 C6 3.96901 -0.69757 -2.05147 0 8 amdoad 1 N7 3.43969 1.80608 -2.07686 0 8 amdoad 1 C8 4.27993 2.80084 -2.09949 1 8 amdoad 1 N9 5.59729 2.41762 -2.08945 0 8 amdoad 1 N6 2.73004 -1.17595 -2.04872 2 8 amdoad 1 C1* 6.80868 3.21463 -2.17628 1 9 amoada 1 N1 -2.13504 -2.09852 3.86211 0 9 amoada 1 C2 -3.16446 -1.92235 3.02304 1 9 amoada 1 N3 -3.45523 -0.85610 2.27965 0 9 amoada 1 C4 -2.52078 0.10199 2.44494 0 9 amoada 1 C5 -1.41750 0.06799 3.28598 0 9 amoada 1 C6 -1.23108 -1.10643 4.03401 0 9 amoada 1 N7 -0.68940 1.23933 3.17168 0 9 amoada 1 C8 -1.35653 1.94296 2.28909 1 9 amoada 1 N9 -2.47271 1.31350 1.81255 0 9 amoada 1 N6 -0.22746 -1.30114 4.89498 2 9 amoada 1 C1* -3.45405 1.77400 0.82247 1 10 amoadb 1 N1 13.65673 1.55399 4.05354 0 10 amoadb 1 C2 12.87752 2.58813 4.35884 1 10 amoadb 1 N3 11.95249 3.18724 3.63556 0 10 amoadb 1 C4 11.88641 2.62316 2.39920 0 10 amoadb 1 C5 12.62461 1.56873 1.93806 0 10 amoadb 1 C6 13.55990 1.00097 2.80919 0 10 amoadb 1 N7 12.25893 1.26273 0.61618 0 10 amoadb 1 C8 11.32821 2.13835 0.34925 1 10 amoadb 1 N9 11.04227 2.99000 1.37702 0 10 amoadb 1 N6 14.34595 -0.03871 2.53666 2 10 amoadb 1 C1* 10.09217 4.10894 1.44895 1 11 amoadc 1 N1 7.67953 1.73384 11.10966 0 11 amoadc 1 C2 7.30826 2.97261 11.45112 1 11 amoadc 1 N3 6.60642 3.85969 10.76122 0 11 amoadc 1 C4 6.30464 3.38703 9.53473 0 11 amoadc 1 C5 6.65308 2.14602 9.03066 0 11 amoadc 1 C6 7.33109 1.27014 9.88704 0 11 amoadc 1 N7 6.19941 2.00937 7.72829 0 11 amoadc 1 C8 5.57997 3.14286 7.47974 1 11 amoadc 1 N9 5.61471 4.02322 8.53279 0 11 amoadc 1 N6 7.64379 0.00672 9.58429 2 11 amoadc 1 C1* 4.88408 5.30680 8.66519 1 12 araden10 1 N1 2.12553 -0.27966 -10.77590 0 12 araden10 1 C2 1.50233 -1.26263 -10.09906 1 12 araden10 1 N3 1.66808 -1.65812 -8.84391 0 12 araden10 1 C4 2.63538 -0.94228 -8.24846 0 12 araden10 1 C5 3.37748 0.07409 -8.81392 0 12 araden10 1 C6 3.07217 0.43723 -10.12905 0 12 araden10 1 N7 4.28482 0.57914 -7.89718 0 12 araden10 1 C8 4.07524 -0.12313 -6.81553 1 12 araden10 1 N9 3.08426 -1.05707 -6.95261 0 12 araden10 1 N6 3.66968 1.48281 -10.74377 2 12 araden10 1 C1* 2.44343 -1.81882 -5.89023 1 13 bedlif 1 N1 3.30866 7.67387 0.64092 0 13 bedlif 1 C2 2.08389 7.15112 0.57331 1 13 bedlif 1 N3 1.71138 5.86471 0.55882 0 13 bedlif 1 C4 2.77394 5.04926 0.62436 0 13 bedlif 1 C5 4.10456 5.43952 0.69266 0 13 bedlif 1 C6 4.35611 6.82951 0.69473 0 13 bedlif 1 N7 4.94031 4.33861 0.76510 0 13 bedlif 1 C8 4.11555 3.31478 0.73543 1 13 bedlif 1 N9 2.79594 3.67011 0.64851 0 13 bedlif 1 N6 5.59050 7.33420 0.72026 2 13 bedlif 1 C1* 1.64952 2.77276 0.40428 1 14 betwus 1 N1 4.45075 -21.21924 13.03582 0 14 betwus 1 C2 5.17737 -21.28505 11.93092 1 14 betwus 1 N3 6.32621 -20.66850 11.64347 0 14 betwus 1 C4 6.72522 -19.87529 12.64992 0 14 betwus 1 C5 6.04056 -19.69170 13.85011 0 14 betwus 1 C6 4.87119 -20.39486 14.04241 0 14 betwus 1 N7 6.70826 -18.81190 14.69701 0 14 betwus 1 C8 7.77944 -18.49669 13.97666 1 14 betwus 1 N9 7.85978 -19.10979 12.75321 0 14 betwus 1 N6 4.14189 -20.30826 15.17528 2 14 betwus 1 C1* 8.93453 -18.91581 11.76387 1 15 betwus 2 N1 8.88632 -2.94077 -0.70055 0 15 betwus 2 C2 7.83746 -2.88534 0.11839 1 15 betwus 2 N3 7.62858 -3.50536 1.29175 0 15 betwus 2 C4 8.67923 -4.28818 1.60931 0 15 betwus 2 C5 9.79950 -4.47869 0.83859 0 15 betwus 2 C6 9.90305 -3.75129 -0.34724 0 15 betwus 2 N7 10.68501 -5.35503 1.42864 0 15 betwus 2 C8 10.08604 -5.65292 2.55505 1 15 betwus 2 N9 8.85597 -5.05368 2.72247 0 15 betwus 2 N6 10.97155 -3.84482 -1.15158 2 15 betwus 2 C1* 7.95886 -5.25805 3.86739 1 16 boyduo 1 N1 4.27935 5.69264 6.60686 0 16 boyduo 1 C2 5.56034 5.88081 6.29251 1 16 boyduo 1 N3 6.09896 6.62523 5.32141 0 16 boyduo 1 C4 5.14015 7.21698 4.60665 0 16 boyduo 1 C5 3.77105 7.12230 4.79189 0 16 boyduo 1 C6 3.34100 6.32107 5.85654 0 16 boyduo 1 N7 3.09495 7.91880 3.88066 0 16 boyduo 1 C8 4.04035 8.45611 3.17526 1 16 boyduo 1 N9 5.30724 8.07857 3.55322 0 16 boyduo 1 N6 2.04873 6.12461 6.17276 2 16 boyduo 1 C1* 6.59246 8.51883 3.01434 2 17 buvpox 1 N1 14.07742 3.83825 7.30908 0 17 buvpox 1 C2 12.84161 3.46775 7.65068 1 17 buvpox 1 N3 11.83504 3.06231 6.86080 0 17 buvpox 1 C4 12.23725 3.04444 5.56804 0 17 buvpox 1 C5 13.49390 3.40194 5.08419 0 17 buvpox 1 C6 14.44629 3.82119 6.01550 0 17 buvpox 1 N7 13.52724 3.23781 3.69631 0 17 buvpox 1 C8 12.32686 2.78444 3.38367 1 17 buvpox 1 N9 11.49326 2.66338 4.48288 0 17 buvpox 1 N6 15.67585 4.17625 5.71609 2 17 buvpox 1 C1* 10.08448 2.30506 4.50191 1 18 bzapuc20 1 N1 2.19567 6.81589 19.37243 0 18 bzapuc20 1 C2 3.02697 6.09062 18.61099 1 18 bzapuc20 1 N3 2.81200 4.92342 17.99633 0 18 bzapuc20 1 C4 1.54207 4.50889 18.20122 0 18 bzapuc20 1 C5 0.57284 5.14798 18.93819 0 18 bzapuc20 1 C6 0.93568 6.36480 19.54674 0 18 bzapuc20 1 N7 -0.64242 4.46254 18.93208 0 18 bzapuc20 1 C8 -0.41379 3.41414 18.21345 1 18 bzapuc20 1 N9 0.90958 3.36192 17.70276 0 18 bzapuc20 1 N6 0.09071 7.08941 20.31429 2 18 bzapuc20 1 C1* 1.36189 2.30961 16.92909 0 19 bzapuc20 2 N1 1.06491 -3.52381 21.67205 0 19 bzapuc20 2 C2 0.22988 -2.80182 22.41820 1 19 bzapuc20 2 N3 0.44982 -1.64049 23.03286 0 19 bzapuc20 2 C4 1.70112 -1.21878 22.85243 0 19 bzapuc20 2 C5 2.67905 -1.85199 22.10017 0 19 bzapuc20 2 C6 2.32987 -3.07403 21.47633 0 19 bzapuc20 2 N7 3.89182 -1.15676 22.12157 0 19 bzapuc20 2 C8 3.63460 -0.10836 22.84938 1 19 bzapuc20 2 N9 2.32242 -0.05222 23.28973 0 19 bzapuc20 2 N6 3.16614 -3.78950 20.73630 2 19 bzapuc20 2 C1* 1.85644 0.98769 24.13374 0 20 cezbis 1 N1 2.16434 9.62704 3.82408 0 20 cezbis 1 C2 3.17510 9.42229 2.96480 1 20 cezbis 1 N3 3.43748 8.33623 2.23864 0 20 cezbis 1 C4 2.52193 7.37383 2.46170 0 20 cezbis 1 C5 1.43810 7.42996 3.33490 0 20 cezbis 1 C6 1.27093 8.63554 4.05227 0 20 cezbis 1 N7 0.71628 6.24619 3.29539 0 20 cezbis 1 C8 1.36946 5.51557 2.41881 1 20 cezbis 1 N9 2.46436 6.13603 1.87539 0 20 cezbis 1 N6 0.28673 8.85276 4.93313 2 20 cezbis 1 C1* 3.49837 5.58624 0.98005 1 21 cezmez 1 N1 4.99840 -1.84571 5.40366 0 21 cezmez 1 C2 3.70665 -1.50654 5.39972 1 21 cezmez 1 N3 3.14576 -0.30020 5.35636 0 21 cezmez 1 C4 4.08378 0.66361 5.32352 0 21 cezmez 1 C5 5.46568 0.47514 5.32680 0 21 cezmez 1 C6 5.92265 -0.85407 5.37673 0 21 cezmez 1 N7 6.12223 1.69740 5.33140 0 21 cezmez 1 C8 5.14911 2.57413 5.30578 1 21 cezmez 1 N9 3.89521 2.01668 5.29987 0 21 cezmez 1 N6 7.21578 -1.19442 5.39578 2 21 cezmez 1 C1* 2.60690 2.67751 5.25389 1 22 cidgur 1 N1 9.95247 7.86271 1.29610 0 22 cidgur 1 C2 9.72745 8.84383 2.18513 1 22 cidgur 1 N3 8.61061 9.14114 2.83846 0 22 cidgur 1 C4 7.63828 8.27208 2.52524 0 22 cidgur 1 C5 7.70640 7.20405 1.63885 0 22 cidgur 1 C6 8.94092 7.02795 0.97076 0 22 cidgur 1 N7 6.51215 6.50423 1.61143 0 22 cidgur 1 C8 5.75761 7.15602 2.46829 1 22 cidgur 1 N9 6.36558 8.24692 3.04094 0 22 cidgur 1 N6 9.14839 6.08571 0.04113 2 22 cidgur 1 C1* 5.78858 9.24405 3.96582 1 23 coczid 1 N1 -2.52991 4.98335 6.51060 0 23 coczid 1 C2 -3.64448 4.69196 5.80759 1 23 coczid 1 N3 -3.76622 4.18641 4.58798 0 23 coczid 1 C4 -2.55856 3.96160 4.03855 0 23 coczid 1 C5 -1.33071 4.20775 4.62917 0 23 coczid 1 C6 -1.33722 4.74672 5.92682 0 23 coczid 1 N7 -0.29362 3.86278 3.79221 0 23 coczid 1 C8 -0.89126 3.43535 2.70480 1 23 coczid 1 N9 -2.27080 3.46852 2.79327 0 23 coczid 1 N6 -0.21744 5.03207 6.60447 2 23 coczid 1 C1* -3.22782 3.01295 1.79951 1 24 cubrum 1 N1 9.53637 3.92938 3.17778 0 24 cubrum 1 C2 10.01417 5.07321 2.65169 1 24 cubrum 1 N3 10.91438 5.23661 1.68252 0 24 cubrum 1 C4 11.35200 4.04810 1.22352 0 24 cubrum 1 C5 10.97519 2.80086 1.67647 0 24 cubrum 1 C6 10.01851 2.75746 2.68965 0 24 cubrum 1 N7 11.64953 1.81022 0.99447 0 24 cubrum 1 C8 12.40749 2.45873 0.14408 1 24 cubrum 1 N9 12.26524 3.83618 0.23264 0 24 cubrum 1 N6 9.55483 1.61618 3.22424 2 24 cubrum 1 C1* 13.03080 4.85874 -0.49208 2 25 dadpnh10 1 N1 23.70307 1.78157 4.55124 0 25 dadpnh10 1 C2 23.28499 1.81314 3.24966 1 25 dadpnh10 1 N3 22.06482 1.76866 2.77989 0 25 dadpnh10 1 C4 21.14751 1.70911 3.76120 0 25 dadpnh10 1 C5 21.41109 1.68403 5.11363 0 25 dadpnh10 1 C6 22.75913 1.74365 5.53609 0 25 dadpnh10 1 N7 20.22801 1.64259 5.86531 0 25 dadpnh10 1 C8 19.29324 1.61896 4.94448 1 25 dadpnh10 1 N9 19.76936 1.66428 3.64297 0 25 dadpnh10 1 N6 23.14098 1.75318 6.80095 2 25 dadpnh10 1 C1* 19.00347 1.56287 2.40569 1 26 dhoads01 1 N1 9.44896 7.87866 4.40560 0 26 dhoads01 1 C2 9.21012 6.57248 4.61148 1 26 dhoads01 1 N3 8.06011 5.93742 4.65688 0 26 dhoads01 1 C4 7.03353 6.77770 4.47840 0 26 dhoads01 1 C5 7.10578 8.14489 4.26470 0 26 dhoads01 1 C6 8.39428 8.70508 4.22634 0 26 dhoads01 1 N7 5.82933 8.67873 4.11988 0 26 dhoads01 1 C8 5.03556 7.64987 4.24826 1 26 dhoads01 1 N9 5.69486 6.46294 4.47683 0 26 dhoads01 1 N6 8.62308 10.00709 4.00402 2 26 dhoads01 1 C1* 5.15799 5.10407 4.56451 1 27 dhoads10 1 N1 4.42343 -7.87834 3.43032 0 27 dhoads10 1 C2 4.19262 -6.56829 3.22909 1 27 dhoads10 1 N3 3.04161 -5.92366 3.18289 0 27 dhoads10 1 C4 2.01804 -6.77901 3.35594 0 27 dhoads10 1 C5 2.08126 -8.13758 3.56813 0 27 dhoads10 1 C6 3.37276 -8.70874 3.60493 0 27 dhoads10 1 N7 0.81283 -8.67962 3.71142 0 27 dhoads10 1 C8 0.01606 -7.64544 3.58222 1 27 dhoads10 1 N9 0.67435 -6.46570 3.35281 0 27 dhoads10 1 N6 3.59755 -10.00493 3.82495 2 27 dhoads10 1 C1* 0.13547 -5.10020 3.27137 1 28 dohgem 1 N1 1.04380 -0.33380 -1.38065 0 28 dohgem 1 C2 1.90313 -0.66843 -0.41330 1 28 dohgem 1 N3 2.61489 0.09513 0.40495 0 28 dohgem 1 C4 2.35509 1.38360 0.14597 0 28 dohgem 1 C5 1.48500 1.90516 -0.79322 0 28 dohgem 1 C6 0.79784 0.97887 -1.59671 0 28 dohgem 1 N7 1.50037 3.29961 -0.76240 0 28 dohgem 1 C8 2.37507 3.58835 0.18711 1 28 dohgem 1 N9 2.91619 2.46845 0.77482 0 28 dohgem 1 N6 -0.07994 1.30349 -2.54782 2 28 dohgem 1 C1* 3.96922 2.41254 1.77822 2 29 dorjoj 1 N1 -8.69929 -8.57808 -6.65349 0 29 dorjoj 1 C2 -8.98922 -7.31386 -6.94650 1 29 dorjoj 1 N3 -9.41668 -6.33935 -6.16765 0 29 dorjoj 1 C4 -9.52326 -6.76279 -4.89707 0 29 dorjoj 1 C5 -9.22530 -8.02094 -4.42134 0 29 dorjoj 1 C6 -8.79670 -8.98126 -5.36607 0 29 dorjoj 1 N7 -9.47971 -8.10400 -3.05141 0 29 dorjoj 1 C8 -9.94040 -6.92284 -2.74661 1 29 dorjoj 1 N9 -9.98395 -6.05572 -3.80584 0 29 dorjoj 1 N6 -8.54343 -10.24954 -5.06126 2 29 dorjoj 1 C1* -10.56956 -4.72058 -3.78479 1 30 duvheh10 1 N1 -0.96255 3.62789 -0.41205 0 30 duvheh10 1 C2 -0.79498 2.27231 -0.40194 1 30 duvheh10 1 N3 0.30657 1.57710 -0.53998 0 30 duvheh10 1 C4 1.36623 2.38237 -0.70856 0 30 duvheh10 1 C5 1.35385 3.75746 -0.73430 0 30 duvheh10 1 C6 0.11806 4.39973 -0.58892 0 30 duvheh10 1 N7 2.64106 4.24508 -0.92960 0 30 duvheh10 1 C8 3.38559 3.18346 -1.04312 1 30 duvheh10 1 N9 2.67534 2.00342 -0.89364 0 30 duvheh10 1 N6 -0.03237 5.72048 -0.62637 2 30 duvheh10 1 C1* 3.11139 0.60883 -0.98459 1 31 eadpba 1 N1 -1.39223 0.90767 -10.98626 0 31 eadpba 1 C2 -2.67753 1.00805 -10.61652 1 31 eadpba 1 N3 -3.19507 1.37824 -9.43401 0 31 eadpba 1 C4 -2.21987 1.63737 -8.55120 0 31 eadpba 1 C5 -0.86399 1.55693 -8.77760 0 31 eadpba 1 C6 -0.45124 1.19172 -10.06924 0 31 eadpba 1 N7 -0.17537 1.93637 -7.64070 0 31 eadpba 1 C8 -1.11635 2.23181 -6.77418 1 31 eadpba 1 N9 -2.37385 2.09227 -7.26933 0 31 eadpba 1 N6 0.83405 1.11697 -10.43572 2 31 eadpba 1 C1* -3.63776 2.30869 -6.54289 2 32 fabfuj01 1 N1 4.02274 -3.30250 -1.47401 0 32 fabfuj01 1 C2 2.74833 -3.66871 -1.26220 1 32 fabfuj01 1 N3 1.65986 -2.90495 -1.21432 0 32 fabfuj01 1 C4 1.98558 -1.60754 -1.37536 0 32 fabfuj01 1 C5 3.24778 -1.08709 -1.58282 0 32 fabfuj01 1 C6 4.31182 -2.00591 -1.64231 0 32 fabfuj01 1 N7 3.19485 0.30023 -1.70034 0 32 fabfuj01 1 C8 1.90687 0.56911 -1.55090 1 32 fabfuj01 1 N9 1.13326 -0.52870 -1.36375 0 32 fabfuj01 1 N6 5.59031 -1.67269 -1.85412 2 32 fabfuj01 1 C1* -0.33387 -0.56416 -1.21867 2 33 fabfuj01 2 N1 -6.56206 0.82975 -2.14428 0 33 fabfuj01 2 C2 -5.27951 0.48168 -2.22698 1 33 fabfuj01 2 N3 -4.19375 1.25782 -2.23133 0 33 fabfuj01 2 C4 -4.53848 2.54533 -2.13123 0 33 fabfuj01 2 C5 -5.82239 3.06001 -2.01516 0 33 fabfuj01 2 C6 -6.87965 2.13046 -2.04853 0 33 fabfuj01 2 N7 -5.78574 4.45227 -1.94988 0 33 fabfuj01 2 C8 -4.51133 4.72940 -2.04998 1 33 fabfuj01 2 N9 -3.70380 3.63324 -2.15444 0 33 fabfuj01 2 N6 -8.17034 2.46780 -2.01081 2 33 fabfuj01 2 C1* -2.24888 3.61840 -2.35030 2 34 fibgec 1 N1 -0.54793 10.34930 5.37087 0 34 fibgec 1 C2 -1.42208 9.89379 4.46134 1 34 fibgec 1 N3 -1.20601 9.35497 3.26922 0 34 fibgec 1 C4 0.11227 9.28899 3.01803 0 34 fibgec 1 C5 1.13893 9.70850 3.84864 0 34 fibgec 1 C6 0.77670 10.26227 5.09109 0 34 fibgec 1 N7 2.37884 9.47697 3.25004 0 34 fibgec 1 C8 2.06039 8.93837 2.09622 1 34 fibgec 1 N9 0.72234 8.79110 1.88881 0 34 fibgec 1 N6 1.65721 10.67320 6.00876 2 34 fibgec 1 C1* 0.08120 8.26626 0.67735 2 35 fikhai 1 N1 1.79285 8.23929 1.05521 0 35 fikhai 1 C2 1.56370 7.02892 1.59134 1 35 fikhai 1 N3 2.36303 5.95905 1.61303 0 35 fikhai 1 C4 3.52900 6.21427 1.00098 0 35 fikhai 1 C5 3.90497 7.40531 0.39822 0 35 fikhai 1 C6 2.97359 8.45842 0.44161 0 35 fikhai 1 N7 5.18669 7.31121 -0.10846 0 35 fikhai 1 C8 5.56422 6.08537 0.18749 1 35 fikhai 1 N9 4.59400 5.36224 0.84913 0 35 fikhai 1 N6 3.20042 9.66750 -0.09917 2 35 fikhai 1 C1* 4.70819 4.04875 1.45498 1 36 fikhai01 1 N1 2.08320 -4.64813 -8.78851 0 36 fikhai01 1 C2 2.31183 -5.86882 -9.31758 1 36 fikhai01 1 N3 1.52288 -6.94255 -9.35626 0 36 fikhai01 1 C4 0.36347 -6.66413 -8.74055 0 36 fikhai01 1 C5 -0.01782 -5.49630 -8.13722 0 36 fikhai01 1 C6 0.91295 -4.41482 -8.16507 0 36 fikhai01 1 N7 -1.30820 -5.57106 -7.63445 0 36 fikhai01 1 C8 -1.67478 -6.77885 -7.94230 1 36 fikhai01 1 N9 -0.70525 -7.53163 -8.59359 0 36 fikhai01 1 N6 0.67890 -3.22766 -7.64527 2 36 fikhai01 1 C1* -0.81220 -8.83094 -9.19846 1 37 foylua 1 N1 6.47210 0.82829 -3.50118 0 37 foylua 1 C2 5.19033 1.15814 -3.73051 1 37 foylua 1 N3 4.09830 0.42441 -3.55517 0 37 foylua 1 C4 4.39933 -0.80410 -3.10232 0 37 foylua 1 C5 5.67390 -1.29155 -2.82588 0 37 foylua 1 C6 6.74751 -0.40681 -3.03022 0 37 foylua 1 N7 5.61065 -2.59922 -2.38055 0 37 foylua 1 C8 4.33208 -2.88729 -2.39772 1 37 foylua 1 N9 3.54989 -1.84496 -2.82051 0 37 foylua 1 N6 8.02207 -0.72420 -2.77567 2 37 foylua 1 C1* 2.09038 -1.85742 -3.03765 1 38 gahhig 1 N1 7.24037 0.58708 8.01109 0 38 gahhig 1 C2 7.03680 0.84367 6.71535 1 38 gahhig 1 N3 6.99732 2.01084 6.08156 0 38 gahhig 1 C4 7.20476 3.02025 6.94633 0 38 gahhig 1 C5 7.42304 2.91542 8.30968 0 38 gahhig 1 C6 7.43930 1.62345 8.85333 0 38 gahhig 1 N7 7.59488 4.17843 8.86882 0 38 gahhig 1 C8 7.47336 4.99015 7.85194 1 38 gahhig 1 N9 7.22179 4.36314 6.65619 0 38 gahhig 1 N6 7.65680 1.38382 10.14908 2 38 gahhig 1 C1* 7.08401 4.92925 5.31397 1 39 gahhig01 1 N1 9.37839 15.00014 4.31519 0 39 gahhig01 1 C2 9.13141 13.69273 4.52448 1 39 gahhig01 1 N3 7.95824 13.06989 4.55821 0 39 gahhig01 1 C4 6.95238 13.92560 4.35582 0 39 gahhig01 1 C5 7.05695 15.29333 4.13121 0 39 gahhig01 1 C6 8.34863 15.83761 4.11051 0 39 gahhig01 1 N7 5.78917 15.84603 3.95642 0 39 gahhig01 1 C8 4.98149 14.83461 4.08291 1 39 gahhig01 1 N9 5.60492 13.64363 4.33819 0 39 gahhig01 1 N6 8.58964 17.13380 3.89356 2 39 gahhig01 1 C1* 5.04324 12.29835 4.49534 1 40 hahkeg 1 N1 -1.07019 0.71087 3.36936 0 40 hahkeg 1 C2 0.24791 0.56726 3.57453 1 40 hahkeg 1 N3 0.91974 0.52323 4.71953 0 40 hahkeg 1 C4 0.08232 0.62860 5.76863 0 40 hahkeg 1 C5 -1.28025 0.79748 5.71681 0 40 hahkeg 1 C6 -1.87638 0.82202 4.45424 0 40 hahkeg 1 N7 -1.80636 0.85305 6.99647 0 40 hahkeg 1 C8 -0.77591 0.71737 7.77447 1 40 hahkeg 1 N9 0.41350 0.56870 7.11178 0 40 hahkeg 1 N6 -3.19922 0.94687 4.26612 2 40 hahkeg 1 C1* 1.74959 0.24105 7.64297 1 41 hifkem 1 N1 -3.83196 5.66204 -1.33766 0 41 hifkem 1 C2 -4.65419 4.83726 -0.69519 1 41 hifkem 1 N3 -4.38649 3.73889 -0.02742 0 41 hifkem 1 C4 -3.06328 3.47545 -0.04818 0 41 hifkem 1 C5 -2.09700 4.18675 -0.71814 0 41 hifkem 1 C6 -2.50748 5.36617 -1.35500 0 41 hifkem 1 N7 -0.83370 3.63554 -0.49706 0 41 hifkem 1 C8 -1.06061 2.63850 0.31869 1 41 hifkem 1 N9 -2.41442 2.48449 0.62563 0 41 hifkem 1 N6 -1.68270 6.23554 -1.94012 2 41 hifkem 1 C1* -3.04671 1.53609 1.53739 1 42 hifkem 2 N1 -3.70194 1.22401 5.71914 0 42 hifkem 2 C2 -4.59173 2.02650 5.10087 1 42 hifkem 2 N3 -4.35845 3.13905 4.41008 0 42 hifkem 2 C4 -3.02886 3.41465 4.38414 0 42 hifkem 2 C5 -2.02561 2.71956 5.01193 0 42 hifkem 2 C6 -2.39020 1.55027 5.66249 0 42 hifkem 2 N7 -0.79546 3.29306 4.72208 0 42 hifkem 2 C8 -1.08483 4.29415 3.92174 1 42 hifkem 2 N9 -2.43864 4.42790 3.66872 0 42 hifkem 2 N6 -1.52590 0.69509 6.21158 2 42 hifkem 2 C1* -3.13339 5.35199 2.78888 1 43 jahlaf 1 N1 -4.66479 -1.28955 -1.31733 0 43 jahlaf 1 C2 -4.35779 -0.85907 -2.54556 1 43 jahlaf 1 N3 -5.07625 -0.93872 -3.66773 0 43 jahlaf 1 C4 -6.25800 -1.53988 -3.43226 0 43 jahlaf 1 C5 -6.71730 -2.02441 -2.22100 0 43 jahlaf 1 C6 -5.86886 -1.88597 -1.12005 0 43 jahlaf 1 N7 -7.99633 -2.55066 -2.34828 0 43 jahlaf 1 C8 -8.27781 -2.39421 -3.63591 1 43 jahlaf 1 N9 -7.25873 -1.80348 -4.34442 0 43 jahlaf 1 N6 -6.15672 -2.30413 0.11455 2 43 jahlaf 1 C1* -7.23641 -1.41851 -5.75297 1 44 kemyeg 1 N1 3.60387 0.00000 2.93902 0 44 kemyeg 1 C2 3.31536 0.04067 4.25033 1 44 kemyeg 1 N3 4.13220 -0.06446 5.30220 0 44 kemyeg 1 C4 5.39831 -0.25017 4.90397 0 44 kemyeg 1 C5 5.84758 -0.30389 3.60103 0 44 kemyeg 1 C6 4.88834 -0.15732 2.58286 0 44 kemyeg 1 N7 7.20475 -0.52644 3.54473 0 44 kemyeg 1 C8 7.56014 -0.61085 4.79395 1 44 kemyeg 1 N9 6.52484 -0.45583 5.68462 0 44 kemyeg 1 N6 5.19256 -0.18878 1.27965 2 44 kemyeg 1 C1* 6.65613 -0.47732 7.13623 1 45 kubguj 1 N1 7.86718 -1.89131 3.98773 0 45 kubguj 1 C2 7.01923 -2.69218 3.35067 1 45 kubguj 1 N3 7.23860 -3.86790 2.75156 0 45 kubguj 1 C4 8.53047 -4.21290 2.85729 0 45 kubguj 1 C5 9.53501 -3.48111 3.48893 0 45 kubguj 1 C6 9.16127 -2.26232 4.07991 0 45 kubguj 1 N7 10.74933 -4.14893 3.39134 0 45 kubguj 1 C8 10.45535 -5.24576 2.72717 1 45 kubguj 1 N9 9.13098 -5.34342 2.37746 0 45 kubguj 1 N6 10.00183 -1.45036 4.71968 2 45 kubguj 1 C1* 8.49871 -6.38310 1.54792 1 46 meaden01 1 N1 1.56022 1.60907 -3.32164 0 46 meaden01 1 C2 1.76739 0.32921 -3.00369 1 46 meaden01 1 N3 1.85618 -0.73733 -3.78675 0 46 meaden01 1 C4 1.67474 -0.37976 -5.07615 0 46 meaden01 1 C5 1.44377 0.88776 -5.56984 0 46 meaden01 1 C6 1.41160 1.93951 -4.62990 0 46 meaden01 1 N7 1.28227 0.84707 -6.94876 0 46 meaden01 1 C8 1.41610 -0.42538 -7.23584 1 46 meaden01 1 N9 1.66316 -1.22190 -6.15588 0 46 meaden01 1 N6 1.22952 3.21813 -4.94211 2 46 meaden01 1 C1* 1.85875 -2.66205 -6.12281 3 47 meaden02 1 N1 1.52640 1.61339 5.15415 0 47 meaden02 1 C2 1.75087 0.33317 5.48827 1 47 meaden02 1 N3 1.85197 -0.72887 4.69477 0 47 meaden02 1 C4 1.64850 -0.38612 3.41346 0 47 meaden02 1 C5 1.39823 0.88882 2.90877 0 47 meaden02 1 C6 1.35617 1.94201 3.85233 0 47 meaden02 1 N7 1.21602 0.83612 1.53604 0 47 meaden02 1 C8 1.35976 -0.44509 1.24725 1 47 meaden02 1 N9 1.63475 -1.22776 2.33193 0 47 meaden02 1 N6 1.15421 3.22702 3.54015 2 47 meaden02 1 C1* 1.84239 -2.66535 2.37628 3 48 naamph10 1 N1 15.55868 -3.77602 0.78534 0 48 naamph10 1 C2 15.34207 -2.93476 1.79167 1 48 naamph10 1 N3 14.28399 -2.13846 2.02231 0 48 naamph10 1 C4 13.37588 -2.27760 1.04329 0 48 naamph10 1 C5 13.45225 -3.09317 -0.05679 0 48 naamph10 1 C6 14.60614 -3.89803 -0.18010 0 48 naamph10 1 N7 12.31087 -2.99042 -0.84862 0 48 naamph10 1 C8 11.56660 -2.11705 -0.21349 1 48 naamph10 1 N9 12.14424 -1.65254 0.95852 0 48 naamph10 1 N6 14.80470 -4.74785 -1.17073 2 48 naamph10 1 C1* 11.61520 -0.71282 1.94002 1 49 naamph10 2 N1 13.17454 15.66919 8.25062 0 49 naamph10 2 C2 13.93408 14.72305 7.72354 1 49 naamph10 2 N3 13.68969 13.93959 6.67165 0 49 naamph10 2 C4 12.51498 14.26068 6.10436 0 49 naamph10 2 C5 11.63603 15.25178 6.50890 0 49 naamph10 2 C6 11.98734 15.97102 7.66648 0 49 naamph10 2 N7 10.53214 15.29031 5.66980 0 49 naamph10 2 C8 10.75292 14.33560 4.79180 1 49 naamph10 2 N9 11.93874 13.66773 5.00153 0 49 naamph10 2 N6 11.24030 16.91502 8.23139 2 49 naamph10 2 C1* 12.46638 12.50967 4.29161 1 50 naglai 1 N1 0.49184 5.72361 17.56739 0 50 naglai 1 C2 1.75656 5.87752 17.21377 1 50 naglai 1 N3 2.25380 6.52842 16.14158 0 50 naglai 1 C4 1.26405 7.04487 15.38139 0 50 naglai 1 C5 -0.10810 6.96420 15.63668 0 50 naglai 1 C6 -0.47697 6.28085 16.79586 0 50 naglai 1 N7 -0.84247 7.61139 14.68173 0 50 naglai 1 C8 0.08107 8.06571 13.86103 1 50 naglai 1 N9 1.38093 7.76437 14.22221 0 50 naglai 1 N6 -1.76534 6.12416 17.18352 2 50 naglai 1 C1* 2.59836 8.09260 13.50741 2 51 nakzuu 1 N1 0.66583 -1.40234 10.87861 0 51 nakzuu 1 C2 1.54689 -1.82047 9.94837 1 51 nakzuu 1 N3 2.22809 -1.12429 9.05216 0 51 nakzuu 1 C4 1.95194 0.19685 9.16444 0 51 nakzuu 1 C5 1.08507 0.78317 10.07035 0 51 nakzuu 1 C6 0.41038 -0.07206 10.94615 0 51 nakzuu 1 N7 1.06142 2.16186 9.89523 0 51 nakzuu 1 C8 1.91410 2.36235 8.91709 1 51 nakzuu 1 N9 2.49655 1.21307 8.43147 0 51 nakzuu 1 N6 -0.47601 0.32918 11.88021 2 51 nakzuu 1 C1* 3.46631 1.06101 7.32896 1 52 nakzuu 2 N1 -1.67816 -5.33907 13.29879 0 52 nakzuu 2 C2 -2.62250 -5.54186 14.22933 1 52 nakzuu 2 N3 -3.32026 -4.66969 14.93036 0 52 nakzuu 2 C4 -2.99680 -3.41493 14.57287 0 52 nakzuu 2 C5 -2.09209 -3.04445 13.60094 0 52 nakzuu 2 C6 -1.36240 -4.08497 12.95767 0 52 nakzuu 2 N7 -2.04419 -1.67109 13.46775 0 52 nakzuu 2 C8 -2.90811 -1.25371 14.35913 1 52 nakzuu 2 N9 -3.52663 -2.24094 15.05774 0 52 nakzuu 2 N6 -0.38968 -3.86166 12.07001 2 52 nakzuu 2 C1* -4.50230 -2.10234 16.16246 1 53 opadna 1 N1 0.63138 2.42130 -1.29350 0 53 opadna 1 C2 1.39125 2.12534 -0.24058 1 53 opadna 1 N3 2.17339 2.92434 0.48456 0 53 opadna 1 C4 2.12280 4.19200 0.03397 0 53 opadna 1 C5 1.38316 4.64809 -1.04182 0 53 opadna 1 C6 0.58989 3.69902 -1.72612 0 53 opadna 1 N7 1.59058 6.00797 -1.23398 0 53 opadna 1 C8 2.42938 6.32657 -0.27796 1 53 opadna 1 N9 2.78554 5.28108 0.52702 0 53 opadna 1 N6 -0.20135 4.00839 -2.75359 2 53 opadna 1 C1* 3.75891 5.28276 1.61651 2 54 opadna01 1 N1 4.04838 2.39361 9.34668 0 54 opadna01 1 C2 2.96257 2.68946 8.61313 1 54 opadna01 1 N3 2.20876 1.88573 7.86204 0 54 opadna01 1 C4 2.66770 0.61768 7.90588 0 54 opadna01 1 C5 3.76293 0.16343 8.60166 0 54 opadna01 1 C6 4.48736 1.10964 9.37198 0 54 opadna01 1 N7 3.94861 -1.20016 8.39691 0 54 opadna01 1 C8 2.97033 -1.53540 7.58882 1 54 opadna01 1 N9 2.14170 -0.47604 7.25519 0 54 opadna01 1 N6 5.54325 0.79368 10.11466 2 54 opadna01 1 C1* 1.02928 -0.47604 6.32423 2 55 opadnb 1 N1 6.06440 6.28510 1.37623 0 55 opadnb 1 C2 5.50723 5.31051 0.62791 1 55 opadnb 1 N3 5.90271 4.05775 0.42684 0 55 opadnb 1 C4 7.00175 3.80091 1.17040 0 55 opadnb 1 C5 7.66271 4.66992 2.01454 0 55 opadnb 1 C6 7.18529 5.98765 2.06836 0 55 opadnb 1 N7 8.74646 4.04963 2.61154 0 55 opadnb 1 C8 8.72024 2.83038 2.12019 1 55 opadnb 1 N9 7.69439 2.61414 1.22793 0 55 opadnb 1 N6 7.78507 6.96732 2.75317 2 55 opadnb 1 C1* 7.39723 1.37357 0.49210 2 56 pakwon 1 N1 1.57910 2.32852 6.04614 0 56 pakwon 1 C2 2.58660 2.67657 6.84512 1 56 pakwon 1 N3 3.29782 1.93523 7.70019 0 56 pakwon 1 C4 2.92353 0.63520 7.62613 0 56 pakwon 1 C5 1.91275 0.12918 6.82716 0 56 pakwon 1 C6 1.18187 1.02932 6.03941 0 56 pakwon 1 N7 1.77706 -1.24572 7.02242 0 56 pakwon 1 C8 2.69476 -1.52465 7.91116 1 56 pakwon 1 N9 3.42761 -0.44020 8.32411 0 56 pakwon 1 N6 0.11733 0.70349 5.32348 2 56 pakwon 1 C1* 4.44953 -0.50273 9.35424 1 57 pextan 1 N1 6.50332 10.03701 11.22857 0 57 pextan 1 C2 6.77456 8.93638 10.56111 1 57 pextan 1 N3 5.98698 8.19091 9.80370 0 57 pextan 1 C4 4.74187 8.71163 9.74926 0 57 pextan 1 C5 4.30069 9.82799 10.41436 0 57 pextan 1 C6 5.23615 10.53276 11.18597 0 57 pextan 1 N7 2.95264 10.04904 10.13980 0 57 pextan 1 C8 2.64136 9.10379 9.31849 1 57 pextan 1 N9 3.66996 8.22698 9.03446 0 57 pextan 1 N6 4.95347 11.63617 11.87474 2 57 pextan 1 C1* 3.67813 7.18462 8.07586 1 58 pivsui 1 N1 5.67467 12.06395 6.25380 0 58 pivsui 1 C2 5.10330 11.78883 7.44652 1 58 pivsui 1 N3 4.31407 10.76624 7.76485 0 58 pivsui 1 C4 4.12081 9.96356 6.70883 0 58 pivsui 1 C5 4.61776 10.13316 5.43065 0 58 pivsui 1 C6 5.45140 11.24549 5.21031 0 58 pivsui 1 N7 4.22344 9.08593 4.59587 0 58 pivsui 1 C8 3.50023 8.33057 5.37986 1 58 pivsui 1 N9 3.38860 8.79798 6.66391 0 58 pivsui 1 N6 6.05338 11.48905 4.03298 2 58 pivsui 1 C1* 2.74941 8.07715 7.81362 0 59 vavtob 1 N1 11.62733 -1.24332 9.11124 0 59 vavtob 1 C2 12.45030 -0.80257 10.07687 1 59 vavtob 1 N3 12.32421 0.18040 10.94576 0 59 vavtob 1 C4 11.13789 0.77900 10.78580 0 59 vavtob 1 C5 10.16985 0.44383 9.86367 0 59 vavtob 1 C6 10.44643 -0.61602 8.98739 0 59 vavtob 1 N7 9.08250 1.28945 9.97856 0 59 vavtob 1 C8 9.40518 2.09920 10.95350 1 59 vavtob 1 N9 10.62947 1.85218 11.48977 0 59 vavtob 1 N6 9.60312 -1.02705 8.03102 2 59 vavtob 1 C1* 11.17450 2.66090 12.53643 1 60 vavtob 2 N1 6.74510 -0.28392 7.36510 0 60 vavtob 2 C2 6.37768 -1.06395 6.35288 1 60 vavtob 2 N3 5.26186 -1.04037 5.62201 0 60 vavtob 2 C4 4.48770 -0.03075 6.00655 0 60 vavtob 2 C5 4.72767 0.86510 7.02954 0 60 vavtob 2 C6 5.92620 0.71853 7.74487 0 60 vavtob 2 N7 3.67557 1.77223 7.14182 0 60 vavtob 2 C8 2.84311 1.41860 6.19264 1 60 vavtob 2 N9 3.26612 0.34030 5.46991 0 60 vavtob 2 N6 6.27599 1.49343 8.75731 2 60 vavtob 2 C1* 2.61669 -0.27060 4.37021 1 61 vomfos 1 N1 3.79506 2.83674 -0.53032 0 61 vomfos 1 C2 3.25167 3.38868 0.58993 1 61 vomfos 1 N3 2.46273 2.87074 1.47951 0 61 vomfos 1 C4 2.14908 1.59743 1.18268 0 61 vomfos 1 C5 2.56585 0.91786 0.04120 0 61 vomfos 1 C6 3.40322 1.57973 -0.83661 0 61 vomfos 1 N7 2.05412 -0.36674 0.02919 0 61 vomfos 1 C8 1.40042 -0.47297 1.15480 1 61 vomfos 1 N9 1.40570 0.68990 1.90422 0 61 vomfos 1 N6 3.91591 1.01985 -1.93700 2 61 vomfos 1 C1* 0.92562 0.73735 3.26811 1 62 vomfos 2 N1 1.04073 2.43844 12.80851 0 62 vomfos 2 C2 1.59226 1.88660 11.71911 1 62 vomfos 2 N3 2.42293 2.42156 10.82574 0 62 vomfos 2 C4 2.72699 3.69201 11.16365 0 62 vomfos 2 C5 2.27185 4.36974 12.29562 0 62 vomfos 2 C6 1.39803 3.69435 13.13827 0 62 vomfos 2 N7 2.80085 5.65179 12.31664 0 62 vomfos 2 C8 3.52504 5.73541 11.23181 1 62 vomfos 2 N9 3.51353 4.58212 10.49265 0 62 vomfos 2 N6 0.88342 4.25972 14.24522 2 62 vomfos 2 C1* 4.24923 4.30883 9.23897 1 63 wajzem 1 N1 4.94276 5.57538 0.80138 0 63 wajzem 1 C2 4.51584 4.60888 1.62789 1 63 wajzem 1 N3 3.92141 4.71248 2.80994 0 63 wajzem 1 C4 3.78879 6.01505 3.15147 0 63 wajzem 1 C5 4.15523 7.10789 2.39994 0 63 wajzem 1 C6 4.74966 6.86784 1.15285 0 63 wajzem 1 N7 3.86906 8.28411 3.09183 0 63 wajzem 1 C8 3.35605 7.87351 4.22328 1 63 wajzem 1 N9 3.27462 6.50272 4.32195 0 63 wajzem 1 N6 5.13587 7.81413 0.28871 2 63 wajzem 1 C1* 2.73486 5.71057 5.41343 2 64 wibxek 1 N1 11.38389 4.54021 -0.85522 0 64 wibxek 1 C2 11.50437 5.83634 -1.18147 1 64 wibxek 1 N3 11.49852 6.90758 -0.39066 0 64 wibxek 1 C4 11.32658 6.53711 0.89102 0 64 wibxek 1 C5 11.19285 5.25090 1.39197 0 64 wibxek 1 C6 11.24256 4.20267 0.45123 0 64 wibxek 1 N7 10.98172 5.28713 2.76966 0 64 wibxek 1 C8 11.00785 6.57409 3.05636 1 64 wibxek 1 N9 11.21332 7.37672 1.96903 0 64 wibxek 1 N6 11.12891 2.90434 0.76321 2 64 wibxek 1 C1* 11.37687 8.81670 1.90624 2 65 wipwex 1 N1 2.79160 4.57045 6.48342 0 65 wipwex 1 C2 1.76232 4.31035 5.67865 1 65 wipwex 1 N3 1.05940 5.12890 4.89501 0 65 wipwex 1 C4 1.50291 6.39965 5.02568 0 65 wipwex 1 C5 2.51043 6.84165 5.86349 0 65 wipwex 1 C6 3.19662 5.86245 6.61877 0 65 wipwex 1 N7 2.67361 8.20845 5.76117 0 65 wipwex 1 C8 1.78659 8.55950 4.87253 1 65 wipwex 1 N9 1.04518 7.51825 4.37816 0 65 wipwex 1 N6 4.20665 6.13785 7.43520 2 65 wipwex 1 C1* 0.03013 7.56075 3.29788 1 66 wipwex 2 N1 7.14971 6.93430 5.48894 0 66 wipwex 2 C2 6.14052 6.66910 4.66505 1 66 wipwex 2 N3 5.42002 7.48510 3.89745 0 66 wipwex 2 C4 5.84010 8.75415 4.05208 0 66 wipwex 2 C5 6.88193 9.19275 4.83564 0 66 wipwex 2 C6 7.56393 8.22460 5.60615 0 66 wipwex 2 N7 7.03590 10.56975 4.73024 0 66 wipwex 2 C8 6.09282 10.92250 3.89844 1 66 wipwex 2 N9 5.32463 9.88125 3.44375 0 66 wipwex 2 N6 8.56727 8.50680 6.42792 2 66 wipwex 2 C1* 4.09954 9.92545 2.62499 1 67 yabgaj 1 N1 5.13530 5.10948 5.05930 0 67 yabgaj 1 C2 4.80088 4.61043 3.86121 1 67 yabgaj 1 N3 4.45085 5.25062 2.75355 0 67 yabgaj 1 C4 4.47558 6.57849 2.92831 0 67 yabgaj 1 C5 4.81520 7.23934 4.09786 0 67 yabgaj 1 C6 5.13725 6.44615 5.21305 0 67 yabgaj 1 N7 4.71305 8.60845 3.92957 0 67 yabgaj 1 C8 4.32398 8.74139 2.69014 1 67 yabgaj 1 N9 4.15873 7.55494 2.02431 0 67 yabgaj 1 N6 5.44434 6.96592 6.41105 2 67 yabgaj 1 C1* 3.77161 7.37290 0.62319 1 68 zevtid 1 N1 -4.65474 11.09349 30.12821 0 68 zevtid 1 C2 -3.38100 10.76684 29.85548 1 68 zevtid 1 N3 -2.88696 9.79952 29.06692 0 68 zevtid 1 C4 -3.89781 9.09569 28.52442 0 68 zevtid 1 C5 -5.25021 9.27616 28.74083 0 68 zevtid 1 C6 -5.62557 10.33371 29.55014 0 68 zevtid 1 N7 -5.99817 8.34132 28.01156 0 68 zevtid 1 C8 -5.07771 7.64290 27.38309 1 68 zevtid 1 N9 -3.79017 8.04716 27.64100 0 68 zevtid 1 N6 -6.88965 10.64953 29.82880 2 68 zevtid 1 C1* -2.56473 7.47687 27.12518 1 69 zevtid 2 N1 2.82348 13.76625 27.96117 0 69 zevtid 2 C2 1.55940 13.36380 27.67954 1 69 zevtid 2 N3 1.10538 12.37302 26.89988 0 69 zevtid 2 C4 2.14797 11.69265 26.36923 0 69 zevtid 2 C5 3.49899 11.95975 26.57674 0 69 zevtid 2 C6 3.81777 13.03354 27.43645 0 69 zevtid 2 N7 4.30353 11.07003 25.87416 0 69 zevtid 2 C8 3.41412 10.29401 25.23679 1 69 zevtid 2 N9 2.10864 10.61705 25.51249 0 69 zevtid 2 N6 5.07840 13.33312 27.73586 2 69 zevtid 2 C1* 0.92184 9.98541 24.93145 1 # loop_ _ndb_cluster.id _ndb_cluster.bond_atom_1 _ndb_cluster.bond_atom_2 _ndb_cluster.bond_order 1 N1 C2 arom 1 C2 N3 arom 1 N3 C4 arom 1 C4 C5 arom 1 C5 C6 arom 1 C6 N1 arom 1 C5 N7 sing 1 N7 C8 doub 1 C8 N9 sing 1 N9 C4 sing 1 C6 N6 sing 1 N9 C1* sing 2 N1 C2 sing 2 C2 N3 doub 2 N3 C4 sing 2 C4 C5 doub 2 C5 C6 sing 2 C6 N1 doub 2 C5 N7 sing 2 N7 C8 doub 2 C8 N9 sing 2 N9 C4 sing 2 C6 N6 sing 2 N9 C1* sing 3 N1 C2 arom 3 C2 N3 arom 3 N3 C4 arom 3 C4 C5 arom 3 C5 C6 arom 3 C6 N1 arom 3 C5 N7 arom 3 N7 C8 arom 3 C8 N9 arom 3 N9 C4 arom 3 C6 N6 sing 3 N9 C1* sing # loop_ _ndb_cluster_dbitem.cluster _ndb_cluster_dbitem.dbitem_id _ndb_cluster_dbitem.molecule_id 1 acados 1 1 admpot10 1 1 admpot10 2 1 adprop 1 1 adypur10 1 1 adypur10 2 1 amdoad 1 1 amoada 1 1 amoadb 1 1 amoadc 1 1 araden10 1 1 bedlif 1 1 boyduo 1 1 bzapuc20 1 1 bzapuc20 2 1 cezbis 1 1 cezmez 1 1 cidgur 1 1 cubrum 1 1 dadpnh10 1 1 dhoads10 1 1 dohgem 1 1 dorjoj 1 1 eadpba 1 1 fabfuj01 1 1 fabfuj01 2 1 fibgec 1 1 gahhig 1 1 kemyeg 1 1 kubguj 1 1 meaden01 1 1 meaden02 1 1 naamph10 1 1 naamph10 2 1 nakzuu 1 1 nakzuu 2 1 opadna 1 1 opadna01 1 1 opadnb 1 1 wajzem 1 1 wibxek 1 2 adenos01 1 2 betwus 1 2 betwus 2 2 buvpox 1 2 coczid 1 2 dhoads01 1 2 duvheh10 1 2 fikhai 1 2 fikhai01 1 2 foylua 1 2 gahhig01 1 2 hahkeg 1 2 hifkem 1 2 hifkem 2 2 jahlaf 1 2 naglai 1 2 pakwon 1 2 pextan 1 2 pivsui 1 2 vavtob 1 2 vavtob 2 2 wipwex 1 2 wipwex 2 2 yabgaj 1 2 zevtid 1 2 zevtid 2 3 vomfos 1 3 vomfos 2 #