PC-Compound ::= { id { id cid 6713918 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, 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, 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, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 25, 26, 26, 27, 27, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 35, 35, 36, 37, 37, 37, 38, 38, 38, 39, 40, 40, 41, 42, 42, 43, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 50, 50, 51, 51 }, aid2 { 18, 23, 18, 77, 28, 29, 34, 51, 94, 50, 93, 52, 96, 53, 95, 52, 53, 18, 22, 29, 17, 24, 28, 21, 30, 38, 23, 34, 71, 39, 41, 83, 18, 19, 54, 26, 56, 57, 21, 27, 32, 55, 31, 58, 28, 33, 59, 29, 37, 26, 60, 61, 27, 30, 34, 62, 65, 66, 63, 64, 67, 68, 36, 69, 70, 35, 40, 42, 72, 73, 36, 39, 41, 74, 75, 76, 78, 79, 80, 43, 44, 81, 82, 45, 46, 44, 84, 85, 47, 86, 48, 87, 49, 88, 49, 89, 90, 51, 53, 91, 52, 92 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, 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, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 13, top 19, bottom 18, below 54, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 12, bottom 2, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 21, top 32, bottom 27, below 55, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 14, top 20, bottom 31, below 58, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 12, top 33, bottom 28, below 59, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 1, top 15, bottom 29, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 27, top 34, bottom 30, below 62, parity counterclockwise, type tetrahedral }, tetrahedral { center 50, above 7, top 51, bottom 53, below 91, parity any, type tetrahedral }, tetrahedral { center 51, above 6, top 50, bottom 52, below 92, 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, 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 }, conformers { { x { { 103094, 10, -4 }, { 92872, 10, -4 }, { 105012, 10, -4 }, { 127715, 10, -4 }, { 112905, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 111111, 10, -4 }, { 94886, 10, -4 }, { 148226, 10, -4 }, { 121507, 10, -4 }, { 158106, 10, -4 }, { 93879, 10, -4 }, { 101991, 10, -4 }, { 84158, 10, -4 }, { 139405, 10, -4 }, { 148066, 10, -4 }, { 112118, 10, -4 }, { 112828, 10, -4 }, { 85778, 10, -4 }, { 130225, 10, -4 }, { 79162, 10, -4 }, { 130305, 10, -4 }, { 104005, 10, -4 }, { 117772, 10, -4 }, { 139246, 10, -4 }, { 156726, 10, -4 }, { 139405, 10, -4 }, { 121238, 10, -4 }, { 121546, 10, -4 }, { 148066, 10, -4 }, { 156726, 10, -4 }, { 110786, 10, -4 }, { 156944, 10, -4 }, { 148226, 10, -4 }, { 130305, 10, -4 }, { 162905, 10, -4 }, { 122245, 10, -4 }, { 139246, 10, -4 }, { 130225, 10, -4 }, { 114132, 10, -4 }, { 131364, 10, -4 }, { 115139, 10, -4 }, { 132371, 10, -4 }, { 124259, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 92133, 10, -4 }, { 132077, 10, -4 }, { 785, 10, -2 }, { 86084, 10, -4 }, { 155459, 10, -4 }, { 117148, 10, -4 }, { 88847, 10, -4 }, { 80743, 10, -4 }, { 124874, 10, -4 }, { 124189, 10, -4 }, { 12826, 10, -3 }, { 74994, 10, -4 }, { 74159, 10, -4 }, { 143255, 10, -4 }, { 135273, 10, -4 }, { 162832, 10, -4 }, { 158846, 10, -4 }, { 126864, 10, -4 }, { 122761, 10, -4 }, { 127421, 10, -4 }, { 104717, 10, -4 }, { 10952, 10, -3 }, { 116856, 10, -4 }, { 92248, 10, -4 }, { 159981, 10, -4 }, { 162348, 10, -4 }, { 153906, 10, -4 }, { 124972, 10, -4 }, { 169083, 10, -4 }, { 160966, 10, -4 }, { 13927, 10, -3 }, { 124844, 10, -4 }, { 108478, 10, -4 }, { 136394, 10, -4 }, { 110109, 10, -4 }, { 138026, 10, -4 }, { 124883, 10, -4 }, { 1732, 10, -3 }, { 3672, 10, -3 }, { 1732, 10, -3 }, { 3672, 10, -3 }, { 0, 10, 0 }, { 5404, 10, -3 } }, y { { 74331, 10, -4 }, { 80108, 10, -4 }, { 114058, 10, -4 }, { 82, 10, -1 }, { 5231, 10, -3 }, { 8169, 10, -3 }, { 5669, 10, -3 }, { 7169, 10, -3 }, { 6669, 10, -3 }, { 5669, 10, -3 }, { 8169, 10, -3 }, { 88313, 10, -4 }, { 100006, 10, -4 }, { 52308, 10, -4 }, { 67344, 10, -4 }, { 10406, 10, -4 }, { 90057, 10, -4 }, { 8421, 10, -3 }, { 87978, 10, -4 }, { 36893, 10, -4 }, { 41893, 10, -4 }, { 98262, 10, -4 }, { 7231, 10, -3 }, { 103991, 10, -4 }, { 52377, 10, -4 }, { 96572, 10, -4 }, { 41961, 10, -4 }, { 104109, 10, -4 }, { 80934, 10, -4 }, { 57585, 10, -4 }, { 36893, 10, -4 }, { 26893, 10, -4 }, { 102365, 10, -4 }, { 57344, 10, -4 }, { 21893, 10, -4 }, { 26893, 10, -4 }, { 62521, 10, -4 }, { 57207, 10, -4 }, { 11478, 10, -4 }, { 21824, 10, -4 }, { 19109, 10, -4 }, { 112314, 10, -4 }, { 62, 10, -2 }, { 11408, 10, -4 }, { 11816, 10, -3 }, { 116416, 10, -4 }, { 12811, 10, -3 }, { 126366, 10, -4 }, { 132212, 10, -4 }, { 6669, 10, -3 }, { 7169, 10, -3 }, { 6669, 10, -3 }, { 7169, 10, -3 }, { 81738, 10, -4 }, { 32586, 10, -4 }, { 85443, 10, -4 }, { 82085, 10, -4 }, { 46086, 10, -4 }, { 94637, 10, -4 }, { 109378, 10, -4 }, { 107609, 10, -4 }, { 49246, 10, -4 }, { 42975, 10, -4 }, { 36108, 10, -4 }, { 101162, 10, -4 }, { 9291, 10, -3 }, { 62314, 10, -4 }, { 62345, 10, -4 }, { 35816, 10, -4 }, { 42719, 10, -4 }, { 70464, 10, -4 }, { 96355, 10, -4 }, { 102821, 10, -4 }, { 63786, 10, -4 }, { 56451, 10, -4 }, { 61255, 10, -4 }, { 73939, 10, -4 }, { 51802, 10, -4 }, { 60245, 10, -4 }, { 62612, 10, -4 }, { 24986, 10, -4 }, { 19626, 10, -4 }, { 4905, 10, -4 }, { 0, 10, 0 }, { 8329, 10, -4 }, { 115617, 10, -4 }, { 112792, 10, -4 }, { 131735, 10, -4 }, { 128909, 10, -4 }, { 138381, 10, -4 }, { 6359, 10, -3 }, { 7479, 10, -3 }, { 5359, 10, -3 }, { 8479, 10, -3 }, { 6979, 10, -3 }, { 6859, 10, -3 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy }, aid1 { 16, 16, 17, 18, 20, 21, 22, 23, 25, 32, 32, 35, 35, 36, 39, 40, 42, 42, 43, 45, 46, 47, 48, 50, 51 }, aid2 { 39, 41, 54, 2, 55, 58, 33, 15, 34, 35, 40, 36, 39, 41, 43, 44, 45, 46, 44, 47, 48, 49, 49, 7, 6 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 13, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 7 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07FBC00000000000000000000000000000162C580003C78C1 020000000058F1F400001E00100800000D3CE19E063EC8F3C99600A80335F75C02828020310220 08D9A1F864991B70FEC0D1B59F600865B600DDC807DB99C29E8000004000120000900004800024 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C33H37N5O5.C4H6O6/c1-32(35-29(39)21-15-23-22-10-6-1 1-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(4 0)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h3-6,8-11,17,21,23,25-2 7,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t21-,23-,25-,26 +,27+,32-,33+;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "QCBGTQHGJQLHSY-UMYZUSPBSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 733295907, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C37H43N5O11" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 73376422, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(C C7=CNC8=CC=CC6=C78)N(C5)C.C(C(C(=O)O)O)(C(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C 4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.C(C(C(=O)O)O)(C(=O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 233, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 733295907, 10, -6 } } }, count { heavy-atom 53, atom-chiral 9, atom-chiral-def 7, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 4 } }