PC-Compound ::= { id { id cid 3033690 }, 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, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103 }, element { ca, s, s, s, s, o, o, o, o, o, o, o, o, n, 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, 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, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 8, value -1 }, { aid 10, value -1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 45, 46, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 59 }, aid2 { 17, 34, 19, 35, 30, 46, 31, 47, 24, 25, 28, 28, 29, 29, 46, 47, 16, 22, 24, 18, 23, 25, 20, 28, 60, 20, 22, 61, 21, 29, 62, 21, 23, 63, 64, 65, 66, 67, 68, 69, 70, 71, 26, 27, 30, 32, 72, 31, 33, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 36, 37, 38, 39, 40, 84, 41, 85, 42, 86, 43, 87, 44, 88, 44, 89, 45, 90, 45, 91, 92, 93, 48, 49, 50, 51, 52, 53, 54, 94, 55, 95, 56, 96, 57, 97, 58, 98, 58, 99, 59, 100, 59, 101, 102, 103 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, double, double, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 14, top 20, bottom 28, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 20, bottom 22, below 61, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 15, top 21, bottom 29, below 62, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 21, bottom 23, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 24, top 30, bottom 32, below 72, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 25, top 31, bottom 33, below 73, 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, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103 }, conformers { { x { { 93257, 10, -4 }, { 105505, 10, -4 }, { 130767, 10, -4 }, { 51646, 10, -4 }, { 87675, 10, -4 }, { 6928, 10, -3 }, { 87675, 10, -4 }, { 95336, 10, -4 }, { 78394, 10, -4 }, { 100688, 10, -4 }, { 89099, 10, -4 }, { 37634, 10, -4 }, { 70354, 10, -4 }, { 83292, 10, -4 }, { 104995, 10, -4 }, { 89984, 10, -4 }, { 98074, 10, -4 }, { 106041, 10, -4 }, { 120822, 10, -4 }, { 99119, 10, -4 }, { 115822, 10, -4 }, { 88292, 10, -4 }, { 114131, 10, -4 }, { 73347, 10, -4 }, { 96335, 10, -4 }, { 67469, 10, -4 }, { 96335, 10, -4 }, { 87904, 10, -4 }, { 98609, 10, -4 }, { 57524, 10, -4 }, { 87675, 10, -4 }, { 71537, 10, -4 }, { 104995, 10, -4 }, { 103426, 10, -4 }, { 136645, 10, -4 }, { 110858, 10, -4 }, { 93916, 10, -4 }, { 14659, 10, -3 }, { 132578, 10, -4 }, { 108778, 10, -4 }, { 91836, 10, -4 }, { 152468, 10, -4 }, { 138456, 10, -4 }, { 99268, 10, -4 }, { 148401, 10, -4 }, { 41701, 10, -4 }, { 79014, 10, -4 }, { 35823, 10, -4 }, { 79014, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 70354, 10, -4 }, { 87675, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 70354, 10, -4 }, { 87675, 10, -4 }, { 24067, 10, -4 }, { 79014, 10, -4 }, { 83995, 10, -4 }, { 103862, 10, -4 }, { 100252, 10, -4 }, { 124199, 10, -4 }, { 101035, 10, -4 }, { 105184, 10, -4 }, { 121486, 10, -4 }, { 113906, 10, -4 }, { 90208, 10, -4 }, { 82628, 10, -4 }, { 111031, 10, -4 }, { 119147, 10, -4 }, { 73635, 10, -4 }, { 101704, 10, -4 }, { 51952, 10, -4 }, { 59233, 10, -4 }, { 85554, 10, -4 }, { 81569, 10, -4 }, { 77201, 10, -4 }, { 74058, 10, -4 }, { 65873, 10, -4 }, { 101895, 10, -4 }, { 110365, 10, -4 }, { 108095, 10, -4 }, { 116754, 10, -4 }, { 89308, 10, -4 }, { 149112, 10, -4 }, { 126412, 10, -4 }, { 113386, 10, -4 }, { 8594, 10, -3 }, { 158634, 10, -4 }, { 135934, 10, -4 }, { 97979, 10, -4 }, { 152045, 10, -4 }, { 46056, 10, -4 }, { 23356, 10, -4 }, { 64985, 10, -4 }, { 93044, 10, -4 }, { 36534, 10, -4 }, { 13834, 10, -4 }, { 64985, 10, -4 }, { 93044, 10, -4 }, { 20423, 10, -4 }, { 79014, 10, -4 } }, y { { 10903, 10, -4 }, { 57862, 10, -4 }, { -19887, 10, -4 }, { 58679, 10, -4 }, { -52206, 10, -4 }, { 34408, 10, -4 }, { -22206, 10, -4 }, { 20685, 10, -4 }, { 24286, 10, -4 }, { 4212, 10, -4 }, { -866, 10, -3 }, { 48498, 10, -4 }, { -52206, 10, -4 }, { 44589, 10, -4 }, { -22206, 10, -4 }, { 37158, 10, -4 }, { 5117, 10, -3 }, { -12261, 10, -4 }, { -18842, 10, -4 }, { 41225, 10, -4 }, { -10182, 10, -4 }, { 53249, 10, -4 }, { -26273, 10, -4 }, { 43544, 10, -4 }, { -27206, 10, -4 }, { 51634, 10, -4 }, { -37206, 10, -4 }, { 27376, 10, -4 }, { -5569, 10, -4 }, { 50589, 10, -4 }, { -42206, 10, -4 }, { 60769, 10, -4 }, { -42206, 10, -4 }, { 67643, 10, -4 }, { -11797, 10, -4 }, { 74334, 10, -4 }, { 70733, 10, -4 }, { -12842, 10, -4 }, { -2662, 10, -4 }, { 84116, 10, -4 }, { 80515, 10, -4 }, { -4752, 10, -4 }, { 5429, 10, -4 }, { 87206, 10, -4 }, { 4383, 10, -4 }, { 57634, 10, -4 }, { -57206, 10, -4 }, { 65724, 10, -4 }, { -67206, 10, -4 }, { 74859, 10, -4 }, { 64678, 10, -4 }, { -72206, 10, -4 }, { -72206, 10, -4 }, { 82949, 10, -4 }, { 72769, 10, -4 }, { -82206, 10, -4 }, { -82206, 10, -4 }, { 81904, 10, -4 }, { -87206, 10, -4 }, { 35553, 10, -4 }, { 48948, 10, -4 }, { -14483, 10, -4 }, { -13642, 10, -4 }, { 35328, 10, -4 }, { 42514, 10, -4 }, { -766, 10, -3 }, { -4285, 10, -4 }, { 59146, 10, -4 }, { 55771, 10, -4 }, { -31643, 10, -4 }, { -29918, 10, -4 }, { 52282, 10, -4 }, { -34106, 10, -4 }, { 47871, 10, -4 }, { 44629, 10, -4 }, { -3638, 10, -3 }, { -43283, 10, -4 }, { 58248, 10, -4 }, { 66433, 10, -4 }, { 63291, 10, -4 }, { -47575, 10, -4 }, { -45306, 10, -4 }, { -36837, 10, -4 }, { 72418, 10, -4 }, { 66585, 10, -4 }, { -18506, 10, -4 }, { -2013, 10, -4 }, { 88264, 10, -4 }, { 8243, 10, -3 }, { -54, 10, -2 }, { 11093, 10, -4 }, { 9327, 10, -3 }, { 9399, 10, -4 }, { 75507, 10, -4 }, { 59014, 10, -4 }, { -69106, 10, -4 }, { -69106, 10, -4 }, { 88613, 10, -4 }, { 7212, 10, -3 }, { -85306, 10, -4 }, { -85306, 10, -4 }, { 8692, 10, -3 }, { -93406, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 17, 18, 19, 26, 27, 34, 34, 35, 35, 36, 37, 38, 39, 40, 41, 42, 43, 48, 48, 49, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, aid2 { 28, 2, 29, 3, 32, 33, 36, 37, 38, 39, 40, 41, 42, 43, 44, 44, 45, 45, 50, 51, 52, 53, 54, 55, 56, 57, 58, 58, 59, 59 } } } } } }, 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 { 582, 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 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 0 }, { 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 14 }, { 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 '00000371F07F3C00700008000000000000000000000162C000003060C1 800000000000015400001E04000000000D28C5D804B20983000008880221D21800020000240810 0888198800C80A2032A09530842100248600B889879899028E0000000000000000000000000000 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 "calcium;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methyl-propanoyl ]-4-phenylsulfanyl-pyrrolidine-2-carboxylate" }, { 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 "calcium;(2S,4S)-1-[(2S)-3-(benzoylthio)-2-methyl-1-oxopropyl ]-4-(phenylthio)-2-pyrrolidinecarboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "calcium;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl] -4-phenylsulfanylpyrrolidine-2-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "calcium;(2S,4S)-1-[(2S)-2-methyl-3-(phenylcarbonylsulfanyl)p ropanoyl]-4-phenylsulfanyl-pyrrolidine-2-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "calcium;(2S,4S)-1-[(2S)-3-(benzoylthio)-2-methyl-propanoyl]- 4-(phenylthio)pyrrolidine-2-carboxylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/2C22H23NO4S2.Ca/c2*1-15(14-28-22(27)16-8-4-2-5-9-16 )20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;/h2*2-11,15,18-19H,12-1 4H2,1H3,(H,25,26);/q;;+2/p-2/t2*15-,18+,19+;/m11./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "NSYUKKYYVFVMST-LETVYOFWSA-L" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 896160641, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C44H44CaN2O8S4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 89716676, 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(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)[O-])SC3=CC=CC=C3.CC (CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)[O-])SC3=CC=CC=C3.[Ca+2]" }, { 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](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3 =CC=CC=C3.C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C 3.[Ca+2]" }, { 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 { 256, 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 { 896160641, 10, -6 } } }, count { heavy-atom 59, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers 1 } }