PC-Compound ::= { id { id cid 11728600 }, 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 }, element { o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 26, 26, 26, 27, 27, 27 }, aid2 { 9, 13, 13, 21, 18, 25, 19, 26, 24, 27, 24, 25, 11, 12, 30, 14, 17, 25, 44, 45, 12, 13, 28, 14, 29, 15, 31, 32, 16, 18, 33, 17, 19, 20, 34, 35, 22, 23, 36, 37, 38, 39, 23, 40, 24, 41, 42, 43, 46, 47, 48 }, order { 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, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 13, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 14, bottom 11, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 2, bottom 11, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 13, top 18, bottom 16, below 33, 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 }, conformers { { x { { 45373, 10, -4 }, { 47563, 10, -4 }, { 76631, 10, -4 }, { 88707, 10, -4 }, { 104262, 10, -4 }, { 90759, 10, -4 }, { 68768, 10, -4 }, { 26707, 10, -4 }, { 52739, 10, -4 }, { 86065, 10, -4 }, { 34799, 10, -4 }, { 25664, 10, -4 }, { 50151, 10, -4 }, { 26709, 10, -4 }, { 67198, 10, -4 }, { 74969, 10, -4 }, { 71386, 10, -4 }, { 67721, 10, -4 }, { 85231, 10, -4 }, { 77815, 10, -4 }, { 54634, 10, -4 }, { 91849, 10, -4 }, { 88116, 10, -4 }, { 94379, 10, -4 }, { 77155, 10, -4 }, { 98565, 10, -4 }, { 110525, 10, -4 }, { 40463, 10, -4 }, { 2, 10, 0 }, { 24185, 10, -4 }, { 25687, 10, -4 }, { 20512, 10, -4 }, { 72862, 10, -4 }, { 61568, 10, -4 }, { 65909, 10, -4 }, { 75527, 10, -4 }, { 5025, 10, -3 }, { 59018, 10, -4 }, { 59018, 10, -4 }, { 97968, 10, -4 }, { 97524, 10, -4 }, { 104677, 10, -4 }, { 99605, 10, -4 }, { 86389, 10, -4 }, { 91265, 10, -4 }, { 115358, 10, -4 }, { 114408, 10, -4 }, { 105692, 10, -4 } }, y { { 27858, 10, -4 }, { -1287, 10, -4 }, { -166, 10, -2 }, { -6945, 10, -4 }, { 2647, 10, -3 }, { 37318, 10, -4 }, { -32033, 10, -4 }, { -9941, 10, -4 }, { 18032, 10, -4 }, { -31126, 10, -4 }, { -4059, 10, -4 }, { 8, 10, -4 }, { 8373, 10, -4 }, { 9954, 10, -4 }, { -2074, 10, -4 }, { 4219, 10, -4 }, { 13555, 10, -4 }, { -1206, 10, -3 }, { 2431, 10, -4 }, { 2175, 10, -3 }, { -8358, 10, -4 }, { 10476, 10, -4 }, { 202, 10, -2 }, { 27996, 10, -4 }, { -26586, 10, -4 }, { -8624, 10, -4 }, { 34265, 10, -4 }, { -6581, 10, -4 }, { 253, 10, -3 }, { -15605, 10, -4 }, { 16069, 10, -4 }, { 9765, 10, -4 }, { -4596, 10, -4 }, { -11304, 10, -4 }, { -17989, 10, -4 }, { 27512, 10, -4 }, { -12742, 10, -4 }, { -12742, 10, -4 }, { -3974, 10, -4 }, { 9482, 10, -4 }, { -14736, 10, -4 }, { -9664, 10, -4 }, { -2512, 10, -4 }, { -37318, 10, -4 }, { -2775, 10, -3 }, { 30382, 10, -4 }, { 39098, 10, -4 }, { 38148, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 13, 15, 16, 16, 17, 19, 20, 22 }, aid2 { 8, 8, 2, 18, 17, 19, 20, 22, 23, 23 } } } } } }, 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 { 619, 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 9 }, { 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 2 }, { 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 '00000371E07B38000000000000000000000016000000000000003C5880 000580160000B10000001E00140000000D2CE1980632CE82D00400880224D25800820800252200 2088810E6CC91E6632C4F59B9D312867D019D8E987FED8F38EC0000142000A0000800002840014 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/C17H21N3O7/c1-23-12-5-8(15(21)24-2)4-11-13(12)9(7-2 6-16(18)22)17(25-3)14-10(19-14)6-20(11)27-17/h4-5,9-10,14,19H,6-7H2,1-3H3,(H2, 18,22)/t9-,10-,14-,17+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "BZGCXOINBLNVLE-VVALLAICSA-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 { 37913795, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C17H21N3O7" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 37936454, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=CC(=CC2=C1C(C3(C4C(N4)CN2O3)OC)COC(=O)N)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=CC(=CC2=C1[C@@H]([C@@]3([C@@H]4[C@@H](N4)CN2O3)OC)COC(= O)N)C(=O)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 { 132, 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 { 37913795, 10, -5 } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }