PC-Compound ::= { id { id cid 10895017 }, 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 }, 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, 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, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 30, 30, 30 }, aid2 { 13, 20, 15, 27, 17, 50, 22, 51, 28, 30, 29, 58, 10, 16, 23, 9, 10, 13, 14, 11, 15, 31, 12, 32, 16, 17, 22, 15, 19, 33, 18, 34, 20, 21, 35, 36, 37, 38, 18, 39, 40, 41, 21, 24, 42, 43, 25, 44, 45, 26, 46, 47, 28, 48, 29, 49, 52, 53, 54, 55, 56, 57, 29, 59, 60, 61 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 15, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 8, bottom 12, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 17, bottom 16, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 19, bottom 15, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 18, bottom 8, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 8, top 21, bottom 20, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 9, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 11, bottom 18, below 39, 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 }, conformers { { x { { 48036, 10, -4 }, { 76993, 10, -4 }, { 83021, 10, -4 }, { 93254, 10, -4 }, { 36618, 10, -4 }, { 23847, 10, -4 }, { 67751, 10, -4 }, { 59179, 10, -4 }, { 68188, 10, -4 }, { 5811, 10, -3 }, { 76071, 10, -4 }, { 64179, 10, -4 }, { 57819, 10, -4 }, { 50169, 10, -4 }, { 70414, 10, -4 }, { 7573, 10, -3 }, { 74948, 10, -4 }, { 65917, 10, -4 }, { 54179, 10, -4 }, { 43318, 10, -4 }, { 47944, 10, -4 }, { 84034, 10, -4 }, { 6968, 10, -3 }, { 50523, 10, -4 }, { 37621, 10, -4 }, { 79142, 10, -4 }, { 86804, 10, -4 }, { 40235, 10, -4 }, { 33741, 10, -4 }, { 26735, 10, -4 }, { 66921, 10, -4 }, { 52066, 10, -4 }, { 61673, 10, -4 }, { 56656, 10, -4 }, { 42511, 10, -4 }, { 76569, 10, -4 }, { 81817, 10, -4 }, { 78237, 10, -4 }, { 74301, 10, -4 }, { 61507, 10, -4 }, { 69422, 10, -4 }, { 39299, 10, -4 }, { 382, 10, -2 }, { 79484, 10, -4 }, { 87391, 10, -4 }, { 68724, 10, -4 }, { 63482, 10, -4 }, { 54444, 10, -4 }, { 33812, 10, -4 }, { 82355, 10, -4 }, { 98192, 10, -4 }, { 81148, 10, -4 }, { 85009, 10, -4 }, { 77136, 10, -4 }, { 85606, 10, -4 }, { 92888, 10, -4 }, { 88003, 10, -4 }, { 2, 10, 0 }, { 27683, 10, -4 }, { 20608, 10, -4 }, { 25788, 10, -4 } }, y { { -2191, 10, -3 }, { 11322, 10, -4 }, { -27683, 10, -4 }, { -14123, 10, -4 }, { 32318, 10, -4 }, { 16304, 10, -4 }, { 3967, 10, -4 }, { -10296, 10, -4 }, { -5958, 10, -4 }, { 1471, 10, -4 }, { -11946, 10, -4 }, { 1161, 10, -3 }, { -20144, 10, -4 }, { -5958, 10, -4 }, { 3792, 10, -4 }, { -1993, 10, -4 }, { -21782, 10, -4 }, { -25837, 10, -4 }, { 1161, 10, -3 }, { -13161, 10, -4 }, { 3792, 10, -4 }, { -17995, 10, -4 }, { 13779, 10, -4 }, { 21364, 10, -4 }, { 5185, 10, -4 }, { 17015, 10, -4 }, { 939, 10, -3 }, { 22996, 10, -4 }, { 14852, 10, -4 }, { 33847, 10, -4 }, { -14363, 10, -4 }, { 2851, 10, -4 }, { 19732, 10, -4 }, { -28564, 10, -4 }, { -227, 10, -3 }, { 4532, 10, -4 }, { -317, 10, -3 }, { 3678, 10, -4 }, { -27948, 10, -4 }, { -30195, 10, -4 }, { -30952, 10, -4 }, { -8439, 10, -4 }, { -16661, 10, -4 }, { -22206, 10, -4 }, { -23208, 10, -4 }, { 19905, 10, -4 }, { 13901, 10, -4 }, { 26166, 10, -4 }, { 293, 10, -4 }, { -33847, 10, -4 }, { -17874, 10, -4 }, { 11148, 10, -4 }, { 19021, 10, -4 }, { 22881, 10, -4 }, { 3307, 10, -4 }, { 8192, 10, -4 }, { 15473, 10, -4 }, { 11442, 10, -4 }, { 39974, 10, -4 }, { 34794, 10, -4 }, { 2772, 10, -3 } }, style { annotation { wedge-down, wedge-up, wavy, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 10, 11, 12, 13, 14, 15, 17, 19, 19, 21, 24, 25, 28 }, aid2 { 10, 31, 7, 22, 33, 34, 35, 2, 3, 21, 24, 25, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 707, 10, 0 } }, { 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 7 }, { 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 3 }, { 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 4 }, { 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 '00000371E07A38000000000000000000000000000001A20000003C60C1 000788160048C10000001E00000800000F3CE19806320683000600800220420000020800202000 0088000E88880D362286B11B86702327C0118BB807F0F0FF0FA000010000104000D00006900034 8001A1000D000000'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/C23H31NO6/c1-4-24-9-22(10-25)16(27)7-17-23-13(8-30- 17)11-5-14(26)15(28-2)6-12(11)18(21(23)24)19(29-3)20(22)23/h5-6,13,16-21,25-27 H,4,7-10H2,1-3H3/t13-,16-,17+,18+,19+,20-,21?,22+,23+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "ABYKMBCESYKPSS-NRRXOSTESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 9, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 417215138, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C23H31NO6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 41749534, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCN1CC2(C(CC3C45C2C(C(C41)C6=CC(=C(C=C6C5CO3)O)OC)OC)O)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCN1C[C@@]2([C@@H](C[C@H]3[C@@]45[C@@H]2[C@H]([C@@H](C41)C6= CC(=C(C=C6[C@H]5CO3)O)OC)OC)O)CO" }, { 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 { 916, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 417215138, 10, -6 } } }, count { heavy-atom 30, atom-chiral 9, atom-chiral-def 8, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } }