PC-Compound ::= { id { id cid 31958 }, 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 }, element { 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, 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, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 34, 34, 35, 36, 36, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 9, 16, 12, 29, 15, 61, 16, 63, 28, 33, 33, 26, 30, 31, 35, 37, 74, 10, 14, 15, 11, 17, 22, 19, 21, 40, 13, 14, 24, 18, 25, 26, 23, 18, 41, 19, 20, 20, 42, 43, 44, 45, 46, 47, 48, 49, 23, 50, 51, 52, 53, 54, 55, 27, 56, 57, 27, 28, 58, 59, 60, 32, 62, 30, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 34, 35, 36, 38, 37, 39, 75, 76, 77, 78, 79, 80, 81 }, 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, double, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 14, below 15, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 17, bottom 11, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 19, bottom 21, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 14, bottom 13, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 18, bottom 25, below 26, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 9, bottom 18, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 19, bottom 4, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 5, top 25, bottom 32, below 62, 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 }, conformers { { x { { 99849, 10, -4 }, { 85029, 10, -4 }, { 83633, 10, -4 }, { 12085, 10, -3 }, { 58982, 10, -4 }, { 53736, 10, -4 }, { 63014, 10, -4 }, { 25884, 10, -4 }, { 92293, 10, -4 }, { 101727, 10, -4 }, { 118707, 10, -4 }, { 83633, 10, -4 }, { 74972, 10, -4 }, { 92293, 10, -4 }, { 83633, 10, -4 }, { 110852, 10, -4 }, { 96993, 10, -4 }, { 74972, 10, -4 }, { 118707, 10, -4 }, { 105507, 10, -4 }, { 110852, 10, -4 }, { 106511, 10, -4 }, { 99849, 10, -4 }, { 96115, 10, -4 }, { 75901, 10, -4 }, { 65867, 10, -4 }, { 90702, 10, -4 }, { 68513, 10, -4 }, { 78329, 10, -4 }, { 6855, 10, -3 }, { 53129, 10, -4 }, { 70655, 10, -4 }, { 51594, 10, -4 }, { 42064, 10, -4 }, { 34012, 10, -4 }, { 38913, 10, -4 }, { 28913, 10, -4 }, { 34076, 10, -4 }, { 44738, 10, -4 }, { 126545, 10, -4 }, { 78263, 10, -4 }, { 93898, 10, -4 }, { 91584, 10, -4 }, { 72852, 10, -4 }, { 68867, 10, -4 }, { 124701, 10, -4 }, { 121773, 10, -4 }, { 110765, 10, -4 }, { 102284, 10, -4 }, { 109153, 10, -4 }, { 116182, 10, -4 }, { 101066, 10, -4 }, { 109477, 10, -4 }, { 111955, 10, -4 }, { 97341, 10, -4 }, { 99161, 10, -4 }, { 10172, 10, -3 }, { 64907, 10, -4 }, { 59682, 10, -4 }, { 93802, 10, -4 }, { 89002, 10, -4 }, { 66692, 10, -4 }, { 123848, 10, -4 }, { 76488, 10, -4 }, { 83689, 10, -4 }, { 62779, 10, -4 }, { 69471, 10, -4 }, { 52189, 10, -4 }, { 47001, 10, -4 }, { 5407, 10, -3 }, { 76711, 10, -4 }, { 71983, 10, -4 }, { 64599, 10, -4 }, { 2, 10, 0 }, { 25236, 10, -4 }, { 40276, 10, -4 }, { 34116, 10, -4 }, { 27877, 10, -4 }, { 39699, 10, -4 }, { 4835, 10, -3 }, { 49778, 10, -4 } }, y { { 9786, 10, -4 }, { -22922, 10, -4 }, { 16786, 10, -4 }, { 10185, 10, -4 }, { 10445, 10, -4 }, { 26952, 10, -4 }, { -21243, 10, -4 }, { 1426, 10, -3 }, { 1786, 10, -4 }, { 4591, 10, -4 }, { -8717, 10, -4 }, { -13214, 10, -4 }, { -8214, 10, -4 }, { -8214, 10, -4 }, { 6786, 10, -4 }, { 9995, 10, -4 }, { 1328, 10, -3 }, { 1786, 10, -4 }, { 2288, 10, -4 }, { 18323, 10, -4 }, { -16424, 10, -4 }, { -4191, 10, -4 }, { -16215, 10, -4 }, { -4936, 10, -4 }, { 6735, 10, -4 }, { -11859, 10, -4 }, { 903, 10, -3 }, { 13474, 10, -4 }, { -30085, 10, -4 }, { -29339, 10, -4 }, { -2276, 10, -3 }, { 23242, 10, -4 }, { 17184, 10, -4 }, { 14155, 10, -4 }, { 20085, 10, -4 }, { 4665, 10, -4 }, { 473, 10, -3 }, { 30085, 10, -4 }, { -3463, 10, -4 }, { -12007, 10, -4 }, { 9886, 10, -4 }, { 18652, 10, -4 }, { 10249, 10, -4 }, { 7612, 10, -4 }, { 709, 10, -4 }, { 702, 10, -4 }, { 7677, 10, -4 }, { 21609, 10, -4 }, { 23619, 10, -4 }, { -22387, 10, -4 }, { -19592, 10, -4 }, { -7157, 10, -4 }, { -9635, 10, -4 }, { -1225, 10, -4 }, { -21885, 10, -4 }, { -10336, 10, -4 }, { -2285, 10, -4 }, { -5734, 10, -4 }, { -11426, 10, -4 }, { 144, 10, -2 }, { 19886, 10, -4 }, { 5171, 10, -4 }, { 15613, 10, -4 }, { -36006, 10, -4 }, { -33202, 10, -4 }, { -31607, 10, -4 }, { -3547, 10, -3 }, { -16632, 10, -4 }, { -237, 10, -2 }, { -28888, 10, -4 }, { 21914, 10, -4 }, { 29298, 10, -4 }, { 2457, 10, -3 }, { 16214, 10, -4 }, { -263, 10, -4 }, { 30045, 10, -4 }, { 36285, 10, -4 }, { 30125, 10, -4 }, { -7075, 10, -4 }, { -8502, 10, -4 }, { 149, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wedge-down, wedge-down, wedge-up, wavy, wedge-up, wedge-down, wavy, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 10, 11, 12, 13, 15, 16, 28, 34, 34, 36 }, aid2 { 35, 37, 1, 22, 40, 2, 25, 3, 4, 62, 35, 36, 37 } } } } } }, 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 { 114, 10, 1 } }, { 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 3 }, { 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 4 }, { 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 '00000371F07B3800000000000000000000000000000162000000346081 000580100040818000001E00100800000F5CE19E062E8893C99600A80334F74C00828020350020 00D9A1384CD81B367AC0B59987518867D001DFE947F4F0FE0F8000000000000000C20006100030 8000000000000000'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/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22- 8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5) 12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20?,21-,24-,27+,28?, 29+,30+,31?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "ISNYUQWBWALXEY-MXHVQNHZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 16, 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 { 538304287, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C31H42N2O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 53867498, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CNC(=C1C(=O)OC(C)C2=CCC34C2(CC(C56C3=CCC7C5(CCC(C7)(O6)O )C)O)CN(CCO4)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CNC(=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@ @]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C" }, { 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 { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 538304287, 10, -6 } } }, count { heavy-atom 39, atom-chiral 8, atom-chiral-def 5, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }