PC-Compound ::= { id { id cid 6426871 }, 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 }, element { o, o, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 32, 33, 34, 34, 34, 35, 35, 35, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45 }, aid2 { 19, 33, 20, 34, 22, 35, 25, 36, 24, 68, 26, 69, 29, 37, 28, 70, 31, 39, 33, 36, 16, 27, 32, 14, 15, 16, 22, 20, 21, 46, 18, 23, 47, 17, 48, 19, 20, 49, 19, 25, 50, 26, 51, 27, 28, 31, 30, 52, 24, 53, 54, 25, 29, 55, 29, 56, 57, 58, 30, 59, 60, 61, 62, 63, 64, 65, 66, 67, 38, 71, 72, 73, 74, 75, 76, 40, 77, 78, 79, 80, 81, 82, 83, 84, 85, 41, 42, 43, 86, 44, 87, 45, 88, 45, 89, 90 }, order { single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 15, bottom 16, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 20, bottom 21, below 46, parity any, type tetrahedral }, tetrahedral { center 15, above 13, top 18, bottom 23, below 47, parity any, type tetrahedral }, tetrahedral { center 16, above 12, top 13, bottom 17, below 48, parity any, type tetrahedral }, tetrahedral { center 17, above 16, top 19, bottom 20, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 15, top 19, bottom 25, below 50, parity any, type tetrahedral }, tetrahedral { center 19, above 1, top 17, bottom 18, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 17, bottom 14, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 14, top 28, bottom 27, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 30, bottom 13, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 5, top 23, bottom 25, below 29, parity any, type tetrahedral }, tetrahedral { center 25, above 4, top 18, bottom 24, below 55, parity any, type tetrahedral }, tetrahedral { center 26, above 6, top 29, bottom 19, below 56, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 8, top 21, bottom 30, below 59, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 7, top 26, bottom 24, below 60, 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 }, conformers { { x { { 50128, 10, -4 }, { 65304, 10, -4 }, { 83531, 10, -4 }, { 46366, 10, -4 }, { 62278, 10, -4 }, { 42238, 10, -4 }, { 42354, 10, -4 }, { 101039, 10, -4 }, { 92191, 10, -4 }, { 5209, 10, -3 }, { 34088, 10, -4 }, { 95484, 10, -4 }, { 76017, 10, -4 }, { 76017, 10, -4 }, { 69234, 10, -4 }, { 86037, 10, -4 }, { 60776, 10, -4 }, { 60776, 10, -4 }, { 57012, 10, -4 }, { 69234, 10, -4 }, { 83531, 10, -4 }, { 83531, 10, -4 }, { 70012, 10, -4 }, { 62034, 10, -4 }, { 56326, 10, -4 }, { 50563, 10, -4 }, { 95484, 10, -4 }, { 91044, 10, -4 }, { 50563, 10, -4 }, { 91044, 10, -4 }, { 8353, 10, -3 }, { 103524, 10, -4 }, { 4614, 10, -3 }, { 71302, 10, -4 }, { 92191, 10, -4 }, { 36701, 10, -4 }, { 43196, 10, -4 }, { 36205, 10, -4 }, { 92191, 10, -4 }, { 29647, 10, -4 }, { 19982, 10, -4 }, { 3226, 10, -3 }, { 12928, 10, -4 }, { 25206, 10, -4 }, { 1554, 10, -3 }, { 76652, 10, -4 }, { 7705, 10, -3 }, { 87736, 10, -4 }, { 55476, 10, -4 }, { 52284, 10, -4 }, { 73903, 10, -4 }, { 78161, 10, -4 }, { 71839, 10, -4 }, { 76095, 10, -4 }, { 53162, 10, -4 }, { 45097, 10, -4 }, { 101678, 10, -4 }, { 96014, 10, -4 }, { 92742, 10, -4 }, { 51344, 10, -4 }, { 93164, 10, -4 }, { 9715, 10, -3 }, { 8141, 10, -3 }, { 77425, 10, -4 }, { 99837, 10, -4 }, { 108508, 10, -4 }, { 107211, 10, -4 }, { 56986, 10, -4 }, { 42632, 10, -4 }, { 104305, 10, -4 }, { 76263, 10, -4 }, { 75021, 10, -4 }, { 66341, 10, -4 }, { 89091, 10, -4 }, { 9756, 10, -3 }, { 95291, 10, -4 }, { 37018, 10, -4 }, { 43717, 10, -4 }, { 49374, 10, -4 }, { 36908, 10, -4 }, { 30045, 10, -4 }, { 35503, 10, -4 }, { 98391, 10, -4 }, { 92191, 10, -4 }, { 85991, 10, -4 }, { 18362, 10, -4 }, { 38252, 10, -4 }, { 6935, 10, -4 }, { 26826, 10, -4 }, { 11167, 10, -4 } }, y { { -9129, 10, -4 }, { -20818, 10, -4 }, { 168, 10, -2 }, { 14285, 10, -4 }, { 29919, 10, -4 }, { -4717, 10, -4 }, { 2138, 10, -3 }, { -5901, 10, -4 }, { -25551, 10, -4 }, { -26339, 10, -4 }, { 2068, 10, -4 }, { -149, 10, -3 }, { 2462, 10, -4 }, { -6213, 10, -4 }, { 7872, 10, -4 }, { 1402, 10, -4 }, { -9692, 10, -4 }, { 5941, 10, -4 }, { -1876, 10, -4 }, { -11623, 10, -4 }, { -10551, 10, -4 }, { 68, 10, -2 }, { 16512, 10, -4 }, { 19922, 10, -4 }, { 13389, 10, -4 }, { 824, 10, -4 }, { -9009, 10, -4 }, { -6213, 10, -4 }, { 15669, 10, -4 }, { 2462, 10, -4 }, { -20551, 10, -4 }, { 4457, 10, -4 }, { -183, 10, -2 }, { -28819, 10, -4 }, { 218, 10, -2 }, { 11721, 10, -4 }, { 31344, 10, -4 }, { -19432, 10, -4 }, { -35551, 10, -4 }, { 1881, 10, -3 }, { 16246, 10, -4 }, { 28462, 10, -4 }, { 23334, 10, -4 }, { 35551, 10, -4 }, { 32987, 10, -4 }, { -1469, 10, -3 }, { 11212, 10, -4 }, { 973, 10, -3 }, { -16338, 10, -4 }, { 556, 10, -3 }, { -15702, 10, -4 }, { 99, 10, -2 }, { 22437, 10, -4 }, { 15314, 10, -4 }, { 21278, 10, -4 }, { 3751, 10, -4 }, { -8744, 10, -4 }, { -15186, 10, -4 }, { -12176, 10, -4 }, { 21819, 10, -4 }, { 8288, 10, -4 }, { 1386, 10, -4 }, { -26377, 10, -4 }, { -19475, 10, -4 }, { 9441, 10, -4 }, { 8144, 10, -4 }, { -528, 10, -4 }, { 3315, 10, -3 }, { -10904, 10, -4 }, { -11171, 10, -4 }, { -251, 10, -2 }, { -3378, 10, -3 }, { -32538, 10, -4 }, { 2717, 10, -3 }, { 249, 10, -2 }, { 16431, 10, -4 }, { 31866, 10, -4 }, { 37522, 10, -4 }, { 30823, 10, -4 }, { -25593, 10, -4 }, { -20135, 10, -4 }, { -13272, 10, -4 }, { -35551, 10, -4 }, { -41751, 10, -4 }, { -35551, 10, -4 }, { 10261, 10, -4 }, { 30052, 10, -4 }, { 21745, 10, -4 }, { 41536, 10, -4 }, { 37382, 10, -4 } }, style { annotation { wedge-up, wavy, wavy, wavy, wedge-up, wavy, wedge-down, wedge-up, wedge-down, wedge-up, wavy, wavy, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 25, 26, 28, 29, 40, 40, 41, 42, 43, 44 }, aid2 { 15, 46, 47, 48, 49, 50, 1, 2, 31, 3, 5, 55, 6, 8, 7, 41, 42, 43, 44, 45, 45 } } } } } }, 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 { 12, 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 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 10 }, { 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 '00000371F07E3C000000000000000000000000000001830000003C60C1 820788160060010000001E00000800000F7CE19806320883000600880220D20800020000240000 0888010808C809363280B51886710027C0018BA987F8F8FF8F8000000000000000D20006940034 8001A1000D200000'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/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26 (33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2 )25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18?,19-,20+ ,21?,22+,23+,24?,25?,26+,27?,28+,30+,31?,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 "XUHJBXVYNBQQBD-FYRQRRGPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { -1, 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 { 631299261, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C33H45NO11" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 6317105, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7( C5C(C2C6N(C7)C)OC)COC)O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)O[C@@]12[C@H]3[C@@H](C4[C@@]5(CN(C3[C@]4([C@H](C[C@H]5 O)OC)C6C1C(C(C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)C)COC)OC" }, { 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 { 153, 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 { 631299261, 10, -6 } } }, count { heavy-atom 45, atom-chiral 15, atom-chiral-def 9, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }