PC-Compound ::= { id { id cid 60714 }, 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 }, element { gd, o, o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 1, value 3 }, { aid 3, value -1 }, { aid 4, value -1 }, { aid 7, value -1 } } }, bonds { aid1 { 2, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 22, 58, 27, 28, 27, 28, 29, 29, 13, 14, 21, 15, 17, 23, 16, 18, 24, 19, 20, 25, 15, 32, 33, 16, 30, 31, 34, 35, 36, 37, 19, 38, 39, 20, 40, 41, 44, 45, 42, 43, 22, 46, 47, 26, 48, 27, 49, 50, 28, 51, 52, 29, 53, 54, 55, 56, 57 }, order { single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 22, above 2, top 21, bottom 26, below 48, parity any, 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 }, conformers { { x { { 2, 10, 0 }, { 92124, 10, -4 }, { 29914, 10, -4 }, { 8222, 10, -3 }, { 27654, 10, -4 }, { 66218, 10, -4 }, { 32647, 10, -4 }, { 28164, 10, -4 }, { 74803, 10, -4 }, { 47483, 10, -4 }, { 73872, 10, -4 }, { 47483, 10, -4 }, { 66143, 10, -4 }, { 74803, 10, -4 }, { 57483, 10, -4 }, { 78872, 10, -4 }, { 40412, 10, -4 }, { 64213, 10, -4 }, { 40412, 10, -4 }, { 57142, 10, -4 }, { 83463, 10, -4 }, { 83463, 10, -4 }, { 43656, 10, -4 }, { 7996, 10, -3 }, { 44894, 10, -4 }, { 74803, 10, -4 }, { 33741, 10, -4 }, { 76133, 10, -4 }, { 35235, 10, -4 }, { 68991, 10, -4 }, { 80807, 10, -4 }, { 70128, 10, -4 }, { 62158, 10, -4 }, { 55362, 10, -4 }, { 55878, 10, -4 }, { 83596, 10, -4 }, { 83673, 10, -4 }, { 37312, 10, -4 }, { 34423, 10, -4 }, { 59134, 10, -4 }, { 66833, 10, -4 }, { 62221, 10, -4 }, { 54522, 10, -4 }, { 34423, 10, -4 }, { 37312, 10, -4 }, { 85584, 10, -4 }, { 89569, 10, -4 }, { 83463, 10, -4 }, { 49709, 10, -4 }, { 43385, 10, -4 }, { 85189, 10, -4 }, { 84148, 10, -4 }, { 45435, 10, -4 }, { 51071, 10, -4 }, { 77903, 10, -4 }, { 69434, 10, -4 }, { 71703, 10, -4 }, { 92124, 10, -4 } }, y { { 3356, 10, -3 }, { 32471, 10, -4 }, { 32254, 10, -4 }, { -38671, 10, -4 }, { 15082, 10, -4 }, { -32043, 10, -4 }, { -33578, 10, -4 }, { -16847, 10, -4 }, { 12471, 10, -4 }, { 12471, 10, -4 }, { -13566, 10, -4 }, { -11671, 10, -4 }, { 17471, 10, -4 }, { 2471, 10, -4 }, { 12471, 10, -4 }, { -4905, 10, -4 }, { 54, 10, -2 }, { -16154, 10, -4 }, { -46, 10, -2 }, { -9083, 10, -4 }, { 17471, 10, -4 }, { 27471, 10, -4 }, { 2171, 10, -3 }, { -21499, 10, -4 }, { -2133, 10, -3 }, { 32471, 10, -4 }, { 23015, 10, -4 }, { -30738, 10, -4 }, { -23918, 10, -4 }, { 463, 10, -3 }, { 4018, 10, -4 }, { 22221, 10, -4 }, { 22221, 10, -4 }, { 6645, 10, -4 }, { 1846, 10, -3 }, { -8921, 10, -4 }, { -982, 10, -4 }, { 1077, 10, -3 }, { 3796, 10, -4 }, { -1971, 10, -3 }, { -21773, 10, -4 }, { -5526, 10, -4 }, { -3463, 10, -4 }, { -2995, 10, -4 }, { -9969, 10, -4 }, { 11645, 10, -4 }, { 18548, 10, -4 }, { 33671, 10, -4 }, { 23052, 10, -4 }, { 27904, 10, -4 }, { -2483, 10, -3 }, { -16928, 10, -4 }, { -27506, 10, -4 }, { -2187, 10, -3 }, { 37841, 10, -4 }, { 35571, 10, -4 }, { 27102, 10, -4 }, { 38671, 10, -4 } }, style { annotation { wavy }, aid1 { 22 }, aid2 { 2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 471, 10, 0 } }, { 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 11 }, { 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 1 }, { 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 '00000371E07BB800000000000000000000200000000000000000000000 000000000000000000001E00000800000814E18006020803000200080000900800000000000000 000000880000025000000020140000000000900000000000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10- tetrazacyclododec-1-yl]acetate;gadolinium(3+)" }, { 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 "2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10- tetrazacyclododec-1-yl]acetate;gadolinium(3+)" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10- tetrazacyclododec-1-yl]acetate;gadolinium(3+)" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[4,7-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-10-(2-oxidany lpropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate;gadolinium(3+)" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10- tetrazacyclododec-1-yl]acetate;gadolinium(3+)" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8 -21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,2 6)(H,27,28);/q;+3/p-3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "DPNNNPAKRZOSMO-UHFFFAOYSA-K" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 559127728, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C17H29GdN4O7" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55868476, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd +3]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd +3]" }, { 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 { 154, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 559127728, 10, -6 } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 1 } }