PC-Compound ::= { id { id cid 70171367 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, n, n, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 27, 27, 27, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 41, 42, 43, 43, 44, 44, 45, 45, 47, 47, 48, 48, 49, 49, 50, 50, 51, 54, 54, 55, 55, 56, 56, 57, 57 }, aid2 { 23, 25, 26, 35, 46, 99, 46, 52, 100, 53, 101, 53, 58, 102, 17, 23, 64, 19, 26, 67, 21, 35, 71, 28, 29, 72, 25, 31, 73, 33, 88, 89, 18, 25, 59, 20, 60, 61, 22, 23, 62, 24, 29, 26, 27, 63, 30, 65, 66, 28, 34, 32, 68, 69, 36, 70, 38, 39, 41, 46, 74, 43, 44, 35, 37, 75, 40, 76, 42, 77, 45, 78, 79, 47, 80, 48, 81, 42, 82, 53, 83, 84, 85, 49, 86, 50, 87, 54, 55, 51, 90, 51, 91, 52, 92, 52, 93, 94, 56, 95, 57, 96, 58, 97, 58, 98 }, order { double, double, double, double, single, single, double, single, single, 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, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 11, top 18, bottom 25, below 59, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 12, top 22, bottom 23, below 62, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 13, top 27, bottom 26, below 63, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 15, top 41, bottom 46, below 74, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 16, top 37, bottom 35, below 75, parity counterclockwise, 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 }, conformers { { x { { 971, 10, -2 }, { 114029, 10, -4 }, { 90422, 10, -4 }, { 80637, 10, -4 }, { 150062, 10, -4 }, { 14649, 10, -3 }, { 63243, 10, -4 }, { 134064, 10, -4 }, { 146956, 10, -4 }, { 21926, 10, -4 }, { 113563, 10, -4 }, { 103313, 10, -4 }, { 77065, 10, -4 }, { 97565, 10, -4 }, { 12692, 10, -3 }, { 57495, 10, -4 }, { 110457, 10, -4 }, { 100672, 10, -4 }, { 109992, 10, -4 }, { 97565, 10, -4 }, { 8685, 10, -3 }, { 119777, 10, -4 }, { 106885, 10, -4 }, { 88103, 10, -4 }, { 117135, 10, -4 }, { 93528, 10, -4 }, { 89956, 10, -4 }, { 88103, 10, -4 }, { 103401, 10, -4 }, { 122883, 10, -4 }, { 133599, 10, -4 }, { 83278, 10, -4 }, { 64173, 10, -4 }, { 79443, 10, -4 }, { 73958, 10, -4 }, { 79443, 10, -4 }, { 61066, 10, -4 }, { 132668, 10, -4 }, { 116205, 10, -4 }, { 70782, 10, -4 }, { 130492, 10, -4 }, { 70782, 10, -4 }, { 73493, 10, -4 }, { 86384, 10, -4 }, { 51281, 10, -4 }, { 143384, 10, -4 }, { 135775, 10, -4 }, { 119312, 10, -4 }, { 66814, 10, -4 }, { 79706, 10, -4 }, { 129097, 10, -4 }, { 69921, 10, -4 }, { 137171, 10, -4 }, { 44603, 10, -4 }, { 48175, 10, -4 }, { 34818, 10, -4 }, { 3839, 10, -3 }, { 31711, 10, -4 }, { 106316, 10, -4 }, { 100466, 10, -4 }, { 94534, 10, -4 }, { 103925, 10, -4 }, { 84924, 10, -4 }, { 11963, 10, -3 }, { 119982, 10, -4 }, { 125915, 10, -4 }, { 105239, 10, -4 }, { 95426, 10, -4 }, { 93782, 10, -4 }, { 109601, 10, -4 }, { 72924, 10, -4 }, { 99491, 10, -4 }, { 128846, 10, -4 }, { 127532, 10, -4 }, { 58106, 10, -4 }, { 79443, 10, -4 }, { 79443, 10, -4 }, { 61272, 10, -4 }, { 67204, 10, -4 }, { 136809, 10, -4 }, { 110138, 10, -4 }, { 65413, 10, -4 }, { 125023, 10, -4 }, { 126667, 10, -4 }, { 65413, 10, -4 }, { 71567, 10, -4 }, { 92451, 10, -4 }, { 51428, 10, -4 }, { 59421, 10, -4 }, { 141842, 10, -4 }, { 115171, 10, -4 }, { 60748, 10, -4 }, { 81632, 10, -4 }, { 131023, 10, -4 }, { 46529, 10, -4 }, { 52315, 10, -4 }, { 30677, 10, -4 }, { 36464, 10, -4 }, { 156129, 10, -4 }, { 65169, 10, -4 }, { 138205, 10, -4 }, { 2, 10, 0 } }, y { { -5392, 10, -4 }, { -37226, 10, -4 }, { 2051, 10, -4 }, { -11, 10, -4 }, { -38483, 10, -4 }, { -21534, 10, -4 }, { 58277, 10, -4 }, { -59555, 10, -4 }, { -47988, 10, -4 }, { -12384, 10, -4 }, { -10773, 10, -4 }, { 13618, 10, -4 }, { 16937, 10, -4 }, { -4794, 10, -3 }, { -25659, 10, -4 }, { 12813, 10, -4 }, { -20278, 10, -4 }, { -2234, 10, -3 }, { 6176, 10, -4 }, { -31845, 10, -4 }, { 18999, 10, -4 }, { 8238, 10, -4 }, { -333, 10, -3 }, { -34893, 10, -4 }, { -27721, 10, -4 }, { 11556, 10, -4 }, { 28505, 10, -4 }, { -44893, 10, -4 }, { -39893, 10, -4 }, { 17743, 10, -4 }, { -33102, 10, -4 }, { 35948, 10, -4 }, { 537, 10, -3 }, { -29893, 10, -4 }, { 7432, 10, -4 }, { -49893, 10, -4 }, { -4135, 10, -4 }, { 19805, 10, -4 }, { 25186, 10, -4 }, { -34893, 10, -4 }, { -42607, 10, -4 }, { -44893, 10, -4 }, { 33885, 10, -4 }, { 45453, 10, -4 }, { -6198, 10, -4 }, { -3104, 10, -3 }, { 2931, 10, -3 }, { 34691, 10, -4 }, { 41328, 10, -4 }, { 52896, 10, -4 }, { 36753, 10, -4 }, { 50834, 10, -4 }, { -5005, 10, -3 }, { 1245, 10, -4 }, { -15703, 10, -4 }, { -817, 10, -4 }, { -17765, 10, -4 }, { -10322, 10, -4 }, { -15663, 10, -4 }, { -16144, 10, -4 }, { -21467, 10, -4 }, { 4897, 10, -4 }, { 13106, 10, -4 }, { -9494, 10, -4 }, { 2041, 10, -4 }, { 7364, 10, -4 }, { 19512, 10, -4 }, { 25584, 10, -4 }, { 33384, 10, -4 }, { -39893, 10, -4 }, { 21552, 10, -4 }, { -53833, 10, -4 }, { -19766, 10, -4 }, { -3438, 10, -3 }, { 4091, 10, -4 }, { -23693, 10, -4 }, { -56093, 10, -4 }, { -10332, 10, -4 }, { -5009, 10, -4 }, { 1519, 10, -3 }, { 23907, 10, -4 }, { -31793, 10, -4 }, { -39687, 10, -4 }, { -47486, 10, -4 }, { -47993, 10, -4 }, { 27992, 10, -4 }, { 46731, 10, -4 }, { 11534, 10, -4 }, { 18706, 10, -4 }, { 30589, 10, -4 }, { 39306, 10, -4 }, { 4005, 10, -3 }, { 58789, 10, -4 }, { 42646, 10, -4 }, { 7139, 10, -4 }, { -20318, 10, -4 }, { 3798, 10, -4 }, { -23658, 10, -4 }, { -37204, 10, -4 }, { 6417, 10, -3 }, { -6417, 10, -3 }, { -18277, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 17, 19, 20, 20, 21, 24, 24, 28, 30, 30, 31, 32, 32, 33, 34, 36, 38, 39, 40, 43, 44, 45, 45, 47, 48, 49, 50, 54, 55, 56, 57 }, aid2 { 28, 29, 11, 12, 24, 29, 13, 28, 34, 36, 38, 39, 15, 43, 44, 16, 40, 42, 47, 48, 42, 49, 50, 54, 55, 51, 51, 52, 52, 56, 57, 58, 58 } } } } } }, 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 { 14, 10, 2 } }, { 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 10 }, { 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 19 }, { 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 '00000371F07FBC000000000000000000000000000001600000003060C1 80000000005801F400001E00100800000C2CC19E043CCEF2C99200A80335F75C00828020312220 08D9A1BE6C980A66FAC291B394700866D611D8D807DBC9E08EA000000000020000400000000004 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydrox yphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoy l]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid" }, { 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydrox yphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxo-3-phe nylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]butanedioic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydrox yphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl ]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydro xyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propano yl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydrox yphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoy l]amino]-3-(1H-indol-3-yl)propanoyl]amino]succinic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C42H44N6O10/c43-31(18-25-10-14-28(49)15-11-25)38(53 )45-33(20-26-12-16-29(50)17-13-26)39(54)46-34(19-24-6-2-1-3-7-24)40(55)47-35(4 1(56)48-36(42(57)58)22-37(51)52)21-27-23-44-32-9-5-4-8-30(27)32/h1-17,23,31,33 -36,44,49-50H,18-22,43H2,(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,51,52)(H,57,58 )/t31-,33-,34-,35-,36-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "CVCAQGYRDKATAD-AWSJBNSNSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 1, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 792311892, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C42H44N6O10" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 79283296, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CC=C(C=C1)CC(C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)O)C (=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=C(C=C5)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[ C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)N" }, { 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 { 273, 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 { 792311892, 10, -6 } } }, count { heavy-atom 58, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 64 } }