mirror of
https://github.com/schrodinger/pymol-open-source.git
synced 2026-06-04 20:04:21 +08:00
567 lines
22 KiB
Plaintext
567 lines
22 KiB
Plaintext
{
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s_m_m2io_version
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:::
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2.0.0
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}
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f_m_ct {
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s_m_title
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s_m_entry_id
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s_m_Corporate_ID
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s_m_entry_name
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i_sd_PUBCHEM\_COMPOUND\_CID
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i_sd_PUBCHEM\_COMPOUND\_CANONICALIZED
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i_sd_PUBCHEM\_CACTVS\_COMPLEXITY
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i_sd_PUBCHEM\_CACTVS\_HBOND\_ACCEPTOR
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i_sd_PUBCHEM\_CACTVS\_HBOND\_DONOR
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i_sd_PUBCHEM\_CACTVS\_ROTATABLE\_BOND
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s_sd_PUBCHEM\_CACTVS\_SUBSKEYS
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s_sd_PUBCHEM\_IUPAC\_OPENEYE\_NAME
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s_sd_PUBCHEM\_IUPAC\_CAS\_NAME
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s_sd_PUBCHEM\_IUPAC\_NAME
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s_sd_PUBCHEM\_IUPAC\_SYSTEMATIC\_NAME
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s_sd_PUBCHEM\_IUPAC\_TRADITIONAL\_NAME
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s_sd_PUBCHEM\_IUPAC\_INCHI
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s_sd_PUBCHEM\_IUPAC\_INCHIKEY
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r_sd_PUBCHEM\_EXACT\_MASS
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s_sd_PUBCHEM\_MOLECULAR\_FORMULA
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r_sd_PUBCHEM\_MOLECULAR\_WEIGHT
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s_sd_PUBCHEM\_OPENEYE\_CAN\_SMILES
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s_sd_PUBCHEM\_OPENEYE\_ISO\_SMILES
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r_sd_PUBCHEM\_CACTVS\_TPSA
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r_sd_PUBCHEM\_MONOISOTOPIC\_WEIGHT
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i_sd_PUBCHEM\_TOTAL\_CHARGE
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i_sd_PUBCHEM\_HEAVY\_ATOM\_COUNT
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i_sd_PUBCHEM\_ATOM\_DEF\_STEREO\_COUNT
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i_sd_PUBCHEM\_ATOM\_UDEF\_STEREO\_COUNT
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i_sd_PUBCHEM\_BOND\_DEF\_STEREO\_COUNT
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i_sd_PUBCHEM\_BOND\_UDEF\_STEREO\_COUNT
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i_sd_PUBCHEM\_ISOTOPIC\_ATOM\_COUNT
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i_sd_PUBCHEM\_COMPONENT\_COUNT
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i_sd_PUBCHEM\_CACTVS\_TAUTO\_COUNT
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s_sd_PUBCHEM\_COORDINATE\_TYPE
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s_sd_PUBCHEM\_BONDANNOTATIONS
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s_m_job_name
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s_st_EZ_1
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s_st_EZ_2
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s_st_EZ_3
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s_st_EZ_4
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s_user_Target
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r_mmod_Potential_Energy-OPLS-2005
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b_mmod_Minimization_Converged-OPLS-2005
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r_mmod_RMS_Derivative-OPLS-2005
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i_mmod_Times_Found-OPLS-2005
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r_mmod_Relative_Potential_Energy-OPLS-2005
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b_mmod_Chiralities_Consistent-OPLS-2005
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i_mmod_Conformation-OPLS-2005
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i_mmod_Serial_Number-OPLS-2005
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s_seurat_Idea_Source
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s_seurat_Idea_Date
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i_i_glide_lignum
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r_i_docking_score
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r_glide_XP_GScore
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r_i_glide_gscore
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r_i_glide_evdw
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r_i_glide_ecoul
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r_i_glide_energy
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r_i_glide_einternal
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r_i_glide_emodel
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r_glide_XP_HBond
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r_glide_XP_Reorg
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i_i_glide_XP_nbrot
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r_glide_XP_rmscomp
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r_glide_XP_formalcharge
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i_i_glide_XP_nsalt
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r_glide_XP_Eint
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i_i_glide_XP_specwpen
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r_glide_XP_waterscore
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r_glide_XP_corereorg
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r_glide_XP_Rpscore
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r_glide_XP_hbn
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r_glide_XP_PhobEn
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r_glide_XP_PhobEnHB
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r_glide_XP_phobprn
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r_glide_XP_LowMW
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r_glide_XP_RotPenal
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r_glide_XP_LipophilicEvdW
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r_glide_XP_PhobEnPairHB
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r_glide_XP_Electro
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r_glide_XP_Sitemap
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r_glide_XP_Penalties
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r_glide_XP_PiStack
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r_glide_XP_HBPenal
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r_glide_XP_ExposPenal
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r_glide_XP_PiCat
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r_glide_XP_ClBr
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r_glide_XP_wmscoret
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i_i_glide_XP_alr2_reward
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r_i_glide_ligand_efficiency
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r_i_glide_ligand_efficiency_sa
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r_i_glide_ligand_efficiency_ln
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i_i_glide_confnum
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i_i_glide_posenum
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i_glide_XP_PoseRank
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s_user_SMARTS
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s_seurat_Registration_Database
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s_seurat_Registration_Project
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:::
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11846653
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60
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CRA-035000
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IndirubinDerivRef.1
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11846653
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1
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797
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4
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3
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6
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AAADceB7sAAEEAAAAAAAAAAAAAAAAWLEAAAyQAAAAAAAAFgB8AAAHgBUAAABjAjhngYwwPPZkACoAyVyVACCgCAhEiAomSE4dPgKYPrA1dGUJAhgkADYyQcciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
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"7-bromo-3-[3-(2-pyrrolidin-1-ylethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride"
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"7-bromo-3-[3-[2-(1-pyrrolidinyl)ethoxyamino]-1H-indol-2-yl]-2-indolone hydrochloride"
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"7-bromo-3-[3-(2-pyrrolidin-1-ylethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride"
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"7-bromanyl-3-[3-(2-pyrrolidin-1-ylethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride"
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"7-bromo-3-[3-(2-pyrrolidinoethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride"
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InChI=1S/C22H21BrN4O2.ClH/c23-16-8-5-7-15-18(22(28)25-19(15)16)21-20(14-6-1-2-9-17(14)24-21)26-29-13-12-27-10-3-4-11-27;/h1-2,5-9,24,26H,3-4,10-13H2;1H
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KOJJXRWTAXOIKJ-UHFFFAOYSA-N
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488.061466
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C22H22BrClN4O2
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489.79268
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C1CCN(C1)CCONC2=C(NC3=CC=CC=C32)C4=C5C=CC=C(C5=NC4=O)Br.Cl
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C1CCN(C1)CCONC2=C(NC3=CC=CC=C32)C4=C5C=CC=C(C5=NC4=O)Br.Cl
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69.7
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488.061466
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0
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30
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0
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0
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0
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|
0
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0
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2
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33
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"1
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3"
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"15 16 8
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15 17 8
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17 18 8
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17 21 8
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18 22 8
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20 23 8
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20 26 8
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21 25 8
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22 27 8
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23 28 8
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25 27 8
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26 29 8
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28 30 8
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29 30 8
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6 16 8
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6 18 8"
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ligprep_10
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23_7_22_27_E
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23_18_19_22_Z
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19_25_28_29_Z
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1_27_29_28_E
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2nru
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242.156143
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1
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0.041914
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1
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0
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1
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1
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1
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Singleton
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2012-07-16
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1
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-8.262799
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-8.262799
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-8.262799
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-40.965168
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-4.657021
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-45.622189
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1.772544
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-76.596145
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-1.210355
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0
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6
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0
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0
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0
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5.5
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0
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0
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0
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0
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0
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-0.425
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-1
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0
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0
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0.209294
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-4.756002
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0
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-0.349277
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-0.73146
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0
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0
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|
0
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0
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0
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0
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|
0
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0
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-0.284924
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-0.875377
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-1.891971
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1
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3
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1
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"[#1][CX4]1([#1])[CX4]([#1])([#1])[CX4]([#1])([#1])[CX4]([#1])([#1])[NX3]1[CX4]([#1])([#1])[CX4]([#1])([#1])[OX2][NX3]([#1])[cX3]1[cX3]([nX3]([#1])[cX3]2[cX3]([#1])[cX3]([cX3]([#1])[cX3]([cX3]12)[#1])[#1])[CX3]2=[CX3]3[CX3](=[CX3]([#1])[CX3](=[CX3]([BrX1])[CX3]3=[NX2][CX3]2=[OX1])[#1])[#1]"
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pri
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IRAK4
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m_atom[50] {
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# First column is atom index #
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i_m_mmod_type
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r_m_x_coord
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r_m_y_coord
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r_m_z_coord
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i_m_residue_number
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s_m_insertion_code
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s_m_mmod_res
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s_m_chain_name
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i_m_color
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r_m_charge1
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r_m_charge2
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s_m_pdb_residue_name
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s_m_pdb_atom_name
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s_m_grow_name
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i_m_atomic_number
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i_m_formal_charge
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i_m_representation
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i_m_visibility
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s_m_atom_name
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i_m_template_index
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i_i_constraint
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:::
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1 58 32.566431 9.014209 -11.529159 900 " " X " " 2 -0.17950 -0.17950 "UNK " " " " " 35 0 0 1 "" 0 0
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2 16 27.963263 10.710252 -4.878984 900 " " X " " 2 -0.32250 -0.32250 "UNK " " " " " 8 0 0 1 "" 0 0
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3 15 30.719120 5.403823 -7.622820 900 " " X " " 2 -0.22250 -0.22250 "UNK " " " " " 8 0 0 1 "" 0 0
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4 26 29.438789 13.764253 -6.357063 900 " " X " " 2 -0.63000 -0.63000 "UNK " " " " " 7 0 0 1 "" 0 0
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5 25 29.356193 6.382694 -5.106478 900 " " X " " 2 -0.47860 -0.47860 "UNK " " " " " 7 0 0 1 "" 0 0
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6 25 28.258653 9.750018 -5.886343 900 " " X " " 2 -0.48000 -0.48000 "UNK " " " " " 7 0 0 1 "" 0 0
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7 25 31.347681 7.162493 -9.023005 900 " " X " " 2 -0.51220 -0.51220 "UNK " " " " " 7 0 0 1 "" 0 0
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8 3 29.116370 14.536253 -7.551924 900 " " X " " 2 0.09000 0.09000 "UNK " " " " " 6 0 0 1 "" 0 0
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9 3 30.867113 13.494904 -6.479426 900 " " X " " 2 0.09000 0.09000 "UNK " " " " " 6 0 0 1 "" 0 0
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10 3 31.434049 14.842080 -6.927356 900 " " X " " 2 -0.12000 -0.12000 "UNK " " " " " 6 0 0 1 "" 0 0
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11 3 30.271796 15.533392 -7.639348 900 " " X " " 2 -0.12000 -0.12000 "UNK " " " " " 6 0 0 1 "" 0 0
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12 3 28.656062 12.520779 -6.286705 900 " " X " " 2 0.09000 0.09000 "UNK " " " " " 6 0 0 1 "" 0 0
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13 3 28.871748 11.793571 -4.951657 900 " " X " " 2 0.10250 0.10250 "UNK " " " " " 6 0 0 1 "" 0 0
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14 2 28.562417 8.472060 -5.378612 900 " " X " " 2 0.08100 0.08100 "UNK " " " " " 6 0 0 1 "" 0 0
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15 2 29.399099 7.514600 -5.898080 900 " " X " " 2 0.08570 0.08570 "UNK " " " " " 6 0 0 1 "" 0 0
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16 2 27.970260 7.897733 -4.193670 900 " " X " " 2 0.12330 0.12330 "UNK " " " " " 6 0 0 1 "" 0 0
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17 2 28.496717 6.576589 -4.041765 900 " " X " " 2 0.28600 0.28600 "UNK " " " " " 6 0 0 1 "" 0 0
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18 2 30.172059 7.670065 -7.094616 900 " " X " " 2 -0.05670 -0.05670 "UNK " " " " " 6 0 0 1 "" 0 0
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19 2 30.417589 8.792581 -7.765390 900 " " X " " 2 -0.00330 -0.00330 "UNK " " " " " 6 0 0 1 "" 0 0
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20 2 27.034679 8.329951 -3.221010 900 " " X " " 2 -0.22430 -0.22430 "UNK " " " " " 6 0 0 1 "" 0 0
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21 2 28.121300 5.740486 -2.974363 900 " " X " " 2 -0.35410 -0.35410 "UNK " " " " " 6 0 0 1 "" 0 0
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22 2 31.151349 8.410070 -8.943504 900 " " X " " 2 0.39630 0.39630 "UNK " " " " " 6 0 0 1 "" 0 0
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23 2 30.752160 6.602197 -7.897768 900 " " X " " 2 0.40170 0.40170 "UNK " " " " " 6 0 0 1 "" 0 0
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24 2 26.653268 7.498322 -2.148589 900 " " X " " 2 -0.22220 -0.22220 "UNK " " " " " 6 0 0 1 "" 0 0
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25 2 30.106910 10.192144 -7.516356 900 " " X " " 2 -0.11500 -0.11500 "UNK " " " " " 6 0 0 1 "" 0 0
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26 2 27.196184 6.205771 -2.022753 900 " " X " " 2 -0.08880 -0.08880 "UNK " " " " " 6 0 0 1 "" 0 0
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27 2 31.561784 9.467172 -9.883175 900 " " X " " 2 0.17620 0.17620 "UNK " " " " " 6 0 0 1 "" 0 0
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28 2 30.502301 11.128560 -8.409543 900 " " X " " 2 -0.11500 -0.11500 "UNK " " " " " 6 0 0 1 "" 0 0
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29 2 31.242672 10.755357 -9.620176 900 " " X " " 2 -0.11500 -0.11500 "UNK " " " " " 6 0 0 1 "" 0 0
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30 41 28.144072 15.024276 -7.484337 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
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31 41 29.112605 13.895402 -8.433625 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
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32 41 31.307337 13.142752 -5.546531 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
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33 41 31.051555 12.742108 -7.245831 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
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34 41 30.507658 15.780301 -8.674484 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
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35 41 30.015902 16.462402 -7.129874 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
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36 41 32.300451 14.713944 -7.576226 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
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37 41 31.752302 15.429582 -6.066160 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
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38 41 27.598497 12.771746 -6.379393 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
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39 41 28.900222 11.865435 -7.124122 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
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40 41 29.894529 11.421590 -4.873902 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
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41 41 28.701737 12.482768 -4.124452 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
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42 43 29.886419 5.546303 -5.303814 900 " " X " " 2 0.35770 0.35770 "UNK " " " " " 1 0 0 1 "" 0 0
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43 43 28.930597 10.152172 -6.524142 900 " " X " " 2 0.38000 0.38000 "UNK " " " " " 1 0 0 1 "" 0 0
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44 41 26.603542 9.316603 -3.300507 900 " " X " " 2 0.16990 0.16990 "UNK " " " " " 1 0 0 1 "" 0 0
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45 41 28.537276 4.747708 -2.887087 900 " " X " " 2 0.17960 0.17960 "UNK " " " " " 1 0 0 1 "" 0 0
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46 41 29.582448 10.482639 -6.618504 900 " " X " " 2 0.11500 0.11500 "UNK " " " " " 1 0 0 1 "" 0 0
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47 41 25.939670 7.854577 -1.420088 900 " " X " " 2 0.14890 0.14890 "UNK " " " " " 1 0 0 1 "" 0 0
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48 41 26.900206 5.571940 -1.199619 900 " " X " " 2 0.13590 0.13590 "UNK " " " " " 1 0 0 1 "" 0 0
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49 41 30.279923 12.169004 -8.222403 900 " " X " " 2 0.11500 0.11500 "UNK " " " " " 1 0 0 1 "" 0 0
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50 41 31.543113 11.526923 -10.313720 900 " " X " " 2 0.11500 0.11500 "UNK " " " " " 1 0 0 1 "" 0 0
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:::
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}
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m_bond[108] {
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# First column is bond index #
|
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i_m_from
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i_m_to
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i_m_order
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i_m_from_rep
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i_m_to_rep
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b_m_thin_bond
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:::
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1 1 27 1 1 1 0
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2 2 6 1 1 1 0
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3 2 13 1 1 1 0
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4 3 23 2 1 1 0
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5 4 8 1 1 1 0
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6 4 9 1 1 1 0
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7 4 12 1 1 1 0
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8 5 15 1 1 1 0
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9 5 17 1 1 1 0
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10 5 42 1 1 1 0
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11 6 2 1 1 1 0
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12 6 14 1 1 1 0
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13 6 43 1 1 1 0
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14 7 22 2 1 1 0
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15 7 23 1 1 1 0
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16 8 4 1 1 1 0
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17 8 11 1 1 1 0
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18 8 30 1 1 1 0
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19 8 31 1 1 1 0
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20 9 4 1 1 1 0
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21 9 10 1 1 1 0
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22 9 32 1 1 1 0
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23 9 33 1 1 1 0
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24 10 9 1 1 1 0
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25 10 11 1 1 1 0
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26 10 36 1 1 1 0
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27 10 37 1 1 1 0
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28 11 8 1 1 1 0
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29 11 10 1 1 1 0
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30 11 34 1 1 1 0
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31 11 35 1 1 1 0
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32 12 4 1 1 1 0
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33 12 13 1 1 1 0
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34 12 38 1 1 1 0
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35 12 39 1 1 1 0
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36 13 2 1 1 1 0
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37 13 12 1 1 1 0
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38 13 40 1 1 1 0
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39 13 41 1 1 1 0
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40 14 6 1 1 1 0
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41 14 15 2 1 1 0
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42 14 16 1 1 1 0
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43 15 5 1 1 1 0
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44 15 14 2 1 1 0
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45 15 18 1 1 1 0
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46 16 14 1 1 1 0
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47 16 17 1 1 1 0
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48 16 20 2 1 1 0
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49 17 5 1 1 1 0
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50 17 16 1 1 1 0
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51 17 21 2 1 1 0
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52 18 15 1 1 1 0
|
|
53 18 19 2 1 1 0
|
|
54 18 23 1 1 1 0
|
|
55 19 18 2 1 1 0
|
|
56 19 22 1 1 1 0
|
|
57 19 25 1 1 1 0
|
|
58 20 16 2 1 1 0
|
|
59 20 24 1 1 1 0
|
|
60 20 44 1 1 1 0
|
|
61 21 17 2 1 1 0
|
|
62 21 26 1 1 1 0
|
|
63 21 45 1 1 1 0
|
|
64 22 7 2 1 1 0
|
|
65 22 19 1 1 1 0
|
|
66 22 27 1 1 1 0
|
|
67 23 3 2 1 1 0
|
|
68 23 7 1 1 1 0
|
|
69 23 18 1 1 1 0
|
|
70 24 20 1 1 1 0
|
|
71 24 26 2 1 1 0
|
|
72 24 47 1 1 1 0
|
|
73 25 19 1 1 1 0
|
|
74 25 28 2 1 1 0
|
|
75 25 46 1 1 1 0
|
|
76 26 21 1 1 1 0
|
|
77 26 24 2 1 1 0
|
|
78 26 48 1 1 1 0
|
|
79 27 1 1 1 1 0
|
|
80 27 22 1 1 1 0
|
|
81 27 29 2 1 1 0
|
|
82 28 25 2 1 1 0
|
|
83 28 29 1 1 1 0
|
|
84 28 49 1 1 1 0
|
|
85 29 27 2 1 1 0
|
|
86 29 28 1 1 1 0
|
|
87 29 50 1 1 1 0
|
|
88 30 8 1 1 1 0
|
|
89 31 8 1 1 1 0
|
|
90 32 9 1 1 1 0
|
|
91 33 9 1 1 1 0
|
|
92 34 11 1 1 1 0
|
|
93 35 11 1 1 1 0
|
|
94 36 10 1 1 1 0
|
|
95 37 10 1 1 1 0
|
|
96 38 12 1 1 1 0
|
|
97 39 12 1 1 1 0
|
|
98 40 13 1 1 1 0
|
|
99 41 13 1 1 1 0
|
|
100 42 5 1 1 1 0
|
|
101 43 6 1 1 1 0
|
|
102 44 20 1 1 1 0
|
|
103 45 21 1 1 1 0
|
|
104 46 25 1 1 1 0
|
|
105 47 24 1 1 1 0
|
|
106 48 26 1 1 1 0
|
|
107 49 28 1 1 1 0
|
|
108 50 29 1 1 1 0
|
|
:::
|
|
}
|
|
m_glide_XPvisualizer {
|
|
i_glide_XP_impact_version
|
|
s_glide_XPviz_ligname
|
|
i_glide_XPviz_lignum
|
|
i_glide_XPviz_posenum
|
|
r_glide_XP_GScore
|
|
r_i_docking_score
|
|
r_epik_State_Penalty
|
|
r_glide_XP_LowMW
|
|
r_glide_XP_RotPenal
|
|
r_glide_XP_LipophilicEvdW
|
|
r_glide_XP_HBond
|
|
r_glide_XP_PhobEnPairHB
|
|
r_glide_XP_Electro
|
|
r_glide_XP_Sitemap
|
|
r_glide_XP_Penalties
|
|
r_glide_XP_PhobEn
|
|
r_glide_XP_PiStack
|
|
r_glide_XP_PhobEnHB
|
|
r_glide_XP_HBPenal
|
|
r_glide_XP_ExposPenal
|
|
r_glide_XP_PiCat
|
|
r_glide_XP_ClBr
|
|
:::
|
|
58023
|
|
2NRY
|
|
1
|
|
3
|
|
-8.26279916705043
|
|
-8.26279916705043
|
|
0.0000
|
|
0
|
|
0.20929440116094
|
|
-4.7560017889929
|
|
-1.21035502268359
|
|
0
|
|
-0.34927656344424
|
|
-0.731460193090638
|
|
0
|
|
-0.425
|
|
0
|
|
-1
|
|
0
|
|
0
|
|
0
|
|
0
|
|
m_glide_XPviz_hbonds[3] {
|
|
i_glide_XPviz_ihbl
|
|
i_glide_XPviz_ihbp
|
|
r_glide_XPviz_hbsct
|
|
:::
|
|
1 42 803 -0.538398417884031
|
|
2 3 3122 -0.671956604799558
|
|
3 4 4648 0
|
|
:::
|
|
}
|
|
m_glide_XPviz_phobpack {
|
|
i_glide_XPviz_ngpp
|
|
r_glide_XPviz_phobsc
|
|
:::
|
|
1
|
|
-0.708333333333333
|
|
m_glide_XPviz_phobgroups[1] {
|
|
i_glide_XPviz_phobgroup_nat
|
|
i_glide_XPviz_phobgroup_nres
|
|
r_glide_XPviz_phobgroup_param
|
|
:::
|
|
1 8 8 -0.708333333333333
|
|
:::
|
|
}
|
|
m_glide_XPviz_phobatsc[8] {
|
|
i_glide_XPviz_phobatgroup
|
|
i_glide_XPviz_phobatscat
|
|
r_glide_XPviz_phobatscpar
|
|
:::
|
|
1 1 1 -0.075
|
|
2 1 18 -0
|
|
3 1 19 -0
|
|
4 1 22 -0.075
|
|
5 1 25 -0
|
|
6 1 27 -0.1
|
|
7 1 28 -0
|
|
8 1 29 -0.175
|
|
:::
|
|
}
|
|
m_glide_XPviz_pack_res[8] {
|
|
i_glide_XPviz_pack_resgroup
|
|
i_glide_XPviz_pack_resnum
|
|
:::
|
|
1 1 200
|
|
2 1 211
|
|
3 1 213
|
|
4 1 197
|
|
5 1 262
|
|
6 1 318
|
|
7 1 246
|
|
8 1 264
|
|
:::
|
|
}
|
|
}
|
|
m_glide_XPviz_phobcon_hb[1] {
|
|
i_glide_XPviz_phobcon_ligat
|
|
i_glide_XPviz_phobcon_protat
|
|
r_glide_XPviz_phobcon_param
|
|
:::
|
|
1 3 3122 -1
|
|
:::
|
|
}
|
|
m_glide_XPviz_rotbonds[5] {
|
|
i_glide_XPviz_rotbondat1
|
|
i_glide_XPviz_rotbondat2
|
|
:::
|
|
1 12 13
|
|
2 2 13
|
|
3 2 6
|
|
4 14 6
|
|
5 15 18
|
|
:::
|
|
}
|
|
m_glide_XPviz_watmol[20] {
|
|
r_glide_XPviz_watmolx
|
|
r_glide_XPviz_watmoly
|
|
r_glide_XPviz_watmolz
|
|
:::
|
|
1 31.9356269204469 14.9735831022274 -11.3523038455092
|
|
2 34.2689602537803 6.30691643556071 -10.1856371788426
|
|
3 26.4356269204469 14.8069164355607 -5.01897051217589
|
|
4 28.7689602537803 5.14024976889404 0.814362821157447
|
|
5 29.2689602537803 16.9735831022274 -4.68563717884255
|
|
6 23.2689602537803 8.30691643556071 -2.85230384550922
|
|
7 25.7689602537803 11.8069164355607 -2.35230384550922
|
|
8 24.7689602537803 6.80691643556071 0.647696154490781
|
|
9 25.7689602537803 14.9735831022274 -1.01897051217589
|
|
10 30.2689602537803 19.140249768894 -8.68563717884255
|
|
11 23.9356269204469 10.4735831022274 -0.685637178842553
|
|
12 26.7689602537803 2.47358310222738 -1.85230384550922
|
|
13 23.4356269204469 5.47358310222737 -2.35230384550922
|
|
14 30.1022935871136 19.4735831022274 -3.68563717884255
|
|
15 33.2689602537803 19.3069164355607 -9.85230384550922
|
|
16 24.7689602537803 3.80691643556071 -0.352303845509219
|
|
17 23.7689602537803 14.3069164355607 -3.85230384550922
|
|
18 25.4356269204469 4.80691643556071 2.64769615449078
|
|
19 29.4356269204469 20.9735831022274 -6.51897051217589
|
|
20 26.6022935871136 2.47358310222738 1.31436282115745
|
|
:::
|
|
}
|
|
}
|
|
}
|
|
|