PC-Compound ::= { id { id cid 237838 }, 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 }, element { 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, 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, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 30, 32, 32, 32 }, aid2 { 13, 26, 14, 27, 17, 49, 20, 30, 29, 32, 31, 10, 15, 22, 9, 10, 14, 16, 11, 13, 33, 12, 34, 15, 17, 20, 13, 19, 35, 36, 18, 37, 38, 39, 21, 40, 41, 18, 42, 43, 44, 21, 23, 45, 46, 24, 25, 47, 48, 28, 50, 29, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 31, 61, 31, 62, 63, 64, 65, 66, 67 }, order { single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, below 16, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 13, below 33, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 8, bottom 12, below 34, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 15, bottom 17, below 20, parity any, type tetrahedral }, tetrahedral { center 12, above 10, top 13, bottom 19, below 35, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 9, bottom 12, below 36, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 8, bottom 18, below 37, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 11, bottom 18, below 42, 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 }, conformers { { x { { 2903, 10, -3 }, { 68143, 10, -4 }, { 50822, 10, -4 }, { 27213, 10, -4 }, { 80481, 10, -4 }, { 70484, 10, -4 }, { 33268, 10, -4 }, { 50822, 10, -4 }, { 42162, 10, -4 }, { 42084, 10, -4 }, { 42162, 10, -4 }, { 4243, 10, -3 }, { 36603, 10, -4 }, { 59483, 10, -4 }, { 33307, 10, -4 }, { 59027, 10, -4 }, { 50822, 10, -4 }, { 59483, 10, -4 }, { 50808, 10, -4 }, { 37212, 10, -4 }, { 5902, 10, -3 }, { 2342, 10, -3 }, { 49583, 10, -4 }, { 67753, 10, -4 }, { 2, 10, 0 }, { 309, 10, -2 }, { 76803, 10, -4 }, { 56057, 10, -4 }, { 7058, 10, -3 }, { 22263, 10, -4 }, { 65385, 10, -4 }, { 84217, 10, -4 }, { 36163, 10, -4 }, { 36778, 10, -4 }, { 38128, 10, -4 }, { 318, 10, -2 }, { 59483, 10, -4 }, { 31239, 10, -4 }, { 27194, 10, -4 }, { 65128, 10, -4 }, { 612, 10, -2 }, { 56192, 10, -4 }, { 65589, 10, -4 }, { 61603, 10, -4 }, { 43051, 10, -4 }, { 36171, 10, -4 }, { 17314, 10, -4 }, { 23419, 10, -4 }, { 56192, 10, -4 }, { 4369, 10, -3 }, { 72271, 10, -4 }, { 25826, 10, -4 }, { 1788, 10, -3 }, { 14174, 10, -4 }, { 24809, 10, -4 }, { 32059, 10, -4 }, { 3699, 10, -3 }, { 79903, 10, -4 }, { 82173, 10, -4 }, { 73703, 10, -4 }, { 53875, 10, -4 }, { 2765, 10, -3 }, { 19194, 10, -4 }, { 16876, 10, -4 }, { 78466, 10, -4 }, { 86533, 10, -4 }, { 89968, 10, -4 } }, y { { -6456, 10, -4 }, { 5012, 10, -4 }, { 35012, 10, -4 }, { 28758, 10, -4 }, { -23123, 10, -4 }, { -38112, 10, -4 }, { 4876, 10, -4 }, { 5012, 10, -4 }, { 10012, 10, -4 }, { -169, 10, -4 }, { 20012, 10, -4 }, { -9709, 10, -4 }, { 74, 10, -4 }, { 10012, 10, -4 }, { 15034, 10, -4 }, { 131, 10, -4 }, { 25012, 10, -4 }, { 20012, 10, -4 }, { -14284, 10, -4 }, { 28701, 10, -4 }, { -9415, 10, -4 }, { 6613, 10, -4 }, { -23566, 10, -4 }, { -12794, 10, -4 }, { 1601, 10, -3 }, { -1628, 10, -3 }, { 10012, 10, -4 }, { -3033, 10, -3 }, { -2172, 10, -3 }, { 37448, 10, -4 }, { -2951, 10, -3 }, { -32399, 10, -4 }, { 11576, 10, -4 }, { -3376, 10, -4 }, { -14175, 10, -4 }, { 3995, 10, -4 }, { 3812, 10, -4 }, { 20879, 10, -4 }, { 13997, 10, -4 }, { -975, 10, -4 }, { 5938, 10, -4 }, { 28112, 10, -4 }, { 18935, 10, -4 }, { 25838, 10, -4 }, { 30787, 10, -4 }, { 34813, 10, -4 }, { 5537, 10, -4 }, { 413, 10, -4 }, { 38112, 10, -4 }, { -25494, 10, -4 }, { -8549, 10, -4 }, { 18131, 10, -4 }, { 21837, 10, -4 }, { 1389, 10, -3 }, { -1744, 10, -3 }, { -22371, 10, -4 }, { -15121, 10, -4 }, { 4642, 10, -4 }, { 13112, 10, -4 }, { 15381, 10, -4 }, { -36133, 10, -4 }, { 40516, 10, -4 }, { 42835, 10, -4 }, { 34379, 10, -4 }, { -34715, 10, -4 }, { -3815, 10, -3 }, { -30082, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 10, 11, 12, 13, 14, 17, 19, 19, 21, 23, 24, 28, 29 }, aid2 { 16, 13, 7, 20, 19, 1, 2, 3, 21, 23, 24, 28, 29, 31, 31 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 895, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07A38000000000000000000000000000000000000003C4080 000588160000000000001E00000800000F3CE180060200030006008802A0520002000800202000 08080048004808100200800404400007C000888183F0F0FF0F8000000000000000400006100030 0001A1000D000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C25H35NO6/c1-6-26-12-24(13-29-2)18(28)10-19(31-4)25 -11-14-9-17(30-3)16(27)8-7-15(14)20(23(25)26)21(32-5)22(24)25/h7-9,18-23,28H,6 ,10-13H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "FOULCMUKJSFASE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 7, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 445246438, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C25H35NO6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 4455485, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCN1CC2(C(CC(C34C2C(C(C31)C5=C(C4)C=C(C(=O)C=C5)OC)OC)OC)O)C OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCN1CC2(C(CC(C34C2C(C(C31)C5=C(C4)C=C(C(=O)C=C5)OC)OC)OC)O)C OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 775, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 445246438, 10, -6 } } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 0, atom-chiral-undef 8, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } }