PC-Compound ::= { id { id cid 66604990 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { p, na, na, f, o, o, o, o, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 }, { aid 3, value 1 }, { aid 10, value -1 }, { aid 11, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 7, 8, 9, 13, 13, 14, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 38, 38, 38, 38, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 8, 10, 11, 12, 19, 20, 64, 24, 66, 30, 35, 37, 42, 81, 42, 39, 79, 80, 17, 20, 22, 27, 18, 21, 43, 19, 26, 44, 24, 25, 23, 30, 23, 45, 46, 24, 47, 48, 31, 49, 50, 29, 32, 33, 28, 51, 52, 53, 54, 55, 29, 56, 57, 34, 35, 58, 59, 60, 61, 62, 63, 36, 65, 37, 67, 68, 69, 37, 70, 39, 40, 41, 71, 42, 72, 73, 74, 75, 76, 77, 78 }, order { single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 17, top 20, bottom 22, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 16, top 21, bottom 18, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 17, top 19, bottom 26, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 18, bottom 24, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 5, top 16, bottom 23, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 20, top 31, bottom 21, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 6, top 22, bottom 19, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 19, top 29, bottom 32, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 39, above 15, top 38, bottom 42, below 72, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 77538, 10, -4 }, { 8461, 10, -3 }, { 93348, 10, -4 }, { 30182, 10, -4 }, { 60319, 10, -4 }, { 2795, 10, -3 }, { 80622, 10, -4 }, { 78566, 10, -4 }, { 0, 10, 0 }, { 7651, 10, -3 }, { 87485, 10, -4 }, { 6759, 10, -3 }, { 29354, 10, -4 }, { 38014, 10, -4 }, { 46674, 10, -4 }, { 53931, 10, -4 }, { 53931, 10, -4 }, { 45271, 10, -4 }, { 3661, 10, -3 }, { 63393, 10, -4 }, { 63393, 10, -4 }, { 45271, 10, -4 }, { 69229, 10, -4 }, { 3661, 10, -3 }, { 2751, 10, -3 }, { 45431, 10, -4 }, { 53931, 10, -4 }, { 36451, 10, -4 }, { 2743, 10, -3 }, { 71493, 10, -4 }, { 79229, 10, -4 }, { 24163, 10, -4 }, { 18242, 10, -4 }, { 18076, 10, -4 }, { 70465, 10, -4 }, { 8763, 10, -4 }, { 8679, 10, -4 }, { 55334, 10, -4 }, { 46674, 10, -4 }, { 63995, 10, -4 }, { 55334, 10, -4 }, { 38014, 10, -4 }, { 5483, 10, -3 }, { 52664, 10, -4 }, { 60883, 10, -4 }, { 68767, 10, -4 }, { 49256, 10, -4 }, { 41285, 10, -4 }, { 72046, 10, -4 }, { 3661, 10, -3 }, { 47612, 10, -4 }, { 51523, 10, -4 }, { 60131, 10, -4 }, { 53931, 10, -4 }, { 47731, 10, -4 }, { 32478, 10, -4 }, { 4046, 10, -3 }, { 79229, 10, -4 }, { 85429, 10, -4 }, { 79229, 10, -4 }, { 30005, 10, -4 }, { 22087, 10, -4 }, { 1832, 10, -3 }, { 64476, 10, -4 }, { 18361, 10, -4 }, { 2795, 10, -3 }, { 181, 10, -2 }, { 67757, 10, -4 }, { 64502, 10, -4 }, { 343, 10, -3 }, { 49965, 10, -4 }, { 52044, 10, -4 }, { 60895, 10, -4 }, { 69364, 10, -4 }, { 67095, 10, -4 }, { 61534, 10, -4 }, { 55334, 10, -4 }, { 49134, 10, -4 }, { 41305, 10, -4 }, { 52044, 10, -4 }, { 23984, 10, -4 } }, y { { 71851, 10, -4 }, { 87662, 10, -4 }, { 64778, 10, -4 }, { 34842, 10, -4 }, { 49745, 10, -4 }, { 42182, 10, -4 }, { 4201, 10, -3 }, { 61904, 10, -4 }, { 6658, 10, -4 }, { 81798, 10, -4 }, { 72879, 10, -4 }, { 70823, 10, -4 }, { 121052, 10, -4 }, { 136052, 10, -4 }, { 111052, 10, -4 }, { 37182, 10, -4 }, { 27182, 10, -4 }, { 22182, 10, -4 }, { 27182, 10, -4 }, { 40229, 10, -4 }, { 24134, 10, -4 }, { 42182, 10, -4 }, { 32182, 10, -4 }, { 37182, 10, -4 }, { 22113, 10, -4 }, { 11767, 10, -4 }, { 47182, 10, -4 }, { 6489, 10, -4 }, { 11697, 10, -4 }, { 46093, 10, -4 }, { 32182, 10, -4 }, { 31536, 10, -4 }, { 27754, 10, -4 }, { 62, 10, -2 }, { 5604, 10, -3 }, { 22475, 10, -4 }, { 11625, 10, -4 }, { 126052, 10, -4 }, { 121052, 10, -4 }, { 121052, 10, -4 }, { 136052, 10, -4 }, { 126052, 10, -4 }, { 18729, 10, -4 }, { 17988, 10, -4 }, { 18465, 10, -4 }, { 21042, 10, -4 }, { 46931, 10, -4 }, { 46931, 10, -4 }, { 26659, 10, -4 }, { 43382, 10, -4 }, { 5963, 10, -4 }, { 12922, 10, -4 }, { 47182, 10, -4 }, { 53382, 10, -4 }, { 47182, 10, -4 }, { 1729, 10, -4 }, { 176, 10, -3 }, { 25982, 10, -4 }, { 32182, 10, -4 }, { 38382, 10, -4 }, { 33612, 10, -4 }, { 37378, 10, -4 }, { 29461, 10, -4 }, { 54345, 10, -4 }, { 33953, 10, -4 }, { 48382, 10, -4 }, { 0, 10, 0 }, { 61617, 10, -4 }, { 54341, 10, -4 }, { 25636, 10, -4 }, { 129152, 10, -4 }, { 117952, 10, -4 }, { 115682, 10, -4 }, { 117952, 10, -4 }, { 126421, 10, -4 }, { 136052, 10, -4 }, { 142252, 10, -4 }, { 136052, 10, -4 }, { 107952, 10, -4 }, { 107952, 10, -4 }, { 124152, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down }, aid1 { 16, 17, 18, 19, 20, 23, 24, 25, 39 }, aid2 { 27, 43, 44, 4, 5, 31, 6, 32, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 105, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07A3D32000000000000000000000000000180000000306080 000000000060C00000001F00100820000F7CE180060208004003108842A0D20882000000200000 080881C00048021012000100004000059000080183C8CCF0CF8000000000000000C00006000030 000180000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "disodium;(2S)-2-amino-3-methyl-butanoic acid;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-tr imethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2- oxo-ethyl] phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "disodium;(2S)-2-amino-3-methylbutanoic acid;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-tr imethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2- oxoethyl] phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "disodium;(2S)-2-amino-3-methylbutanoic acid;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-tr imethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2- oxoethyl] phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "disodium;(2S)-2-azanyl-3-methyl-butanoic acid;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoranyl-10,13,16-trimethyl-11,17 -bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phen anthren-17-yl]-2-oxidanylidene-ethyl] phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "disodium;(2S)-2-amino-3-methyl-butyric acid;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-3-keto-10,1 3,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2 -keto-ethyl] phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C22H30FO8P.C5H11NO2.2Na/c1-12-8-16-15-5-4-13-9-14(2 4)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;1-3(2 )4(6)5(7)8;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);3-4H,6H2 ,1-2H3,(H,7,8);;/q;;2*+1/p-2/t12-,15-,16-,17-,19-,20-,21-,22-;4-;;/m00../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "IJVVSDGTFSKAMD-MJWLGJRMSA-L" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6332091, 10, -4 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C27H39FNNa2O10P" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 633550964, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)([O-])[O-]) O)C)O)F)C.CC(C)C(C(=O)O)N.[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@] 2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.CC(C)[C@@H](C(=O)O)N.[Na+].[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 21, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6332091, 10, -4 } } }, count { heavy-atom 42, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers 6 } }