PC-Compound ::= { id { id cid 188431 }, 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 }, element { o, o, o, o, 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, 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, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 39 }, aid2 { 18, 25, 18, 28, 23, 57, 28, 33, 29, 39, 30, 67, 29, 31, 68, 34, 69, 38, 73, 14, 16, 19, 20, 27, 53, 14, 15, 18, 40, 23, 41, 17, 21, 42, 17, 20, 43, 44, 45, 46, 22, 47, 48, 24, 25, 29, 24, 49, 50, 51, 52, 26, 54, 27, 32, 35, 30, 55, 31, 56, 34, 58, 36, 59, 34, 38, 61, 60, 37, 62, 37, 63, 64, 65, 66, 70, 71, 72 }, order { 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, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 18, bottom 15, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 23, bottom 13, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 13, top 21, bottom 17, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 11, top 20, bottom 17, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 2, bottom 13, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 2, top 30, bottom 4, below 55, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 6, top 28, bottom 31, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 8, top 34, bottom 30, below 58, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 4, top 34, bottom 38, below 61, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 9, top 31, bottom 33, below 60, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 97248, 10, -4 }, { 100421, 10, -4 }, { 8328, 10, -3 }, { 116831, 10, -4 }, { 75596, 10, -4 }, { 106821, 10, -4 }, { 6286, 10, -3 }, { 126431, 10, -4 }, { 13964, 10, -3 }, { 130041, 10, -4 }, { 69654, 10, -4 }, { 45124, 10, -4 }, { 8317, 10, -3 }, { 79875, 10, -4 }, { 762, 10, -2 }, { 62962, 10, -4 }, { 66028, 10, -4 }, { 93816, 10, -4 }, { 66564, 10, -4 }, { 53181, 10, -4 }, { 79393, 10, -4 }, { 56782, 10, -4 }, { 8648, 10, -3 }, { 50091, 10, -4 }, { 89988, 10, -4 }, { 4015, 10, -3 }, { 37086, 10, -4 }, { 110226, 10, -4 }, { 72616, 10, -4 }, { 113426, 10, -4 }, { 123231, 10, -4 }, { 33334, 10, -4 }, { 126636, 10, -4 }, { 129836, 10, -4 }, { 26994, 10, -4 }, { 23191, 10, -4 }, { 2, 10, 0 }, { 133241, 10, -4 }, { 6882, 10, -3 }, { 88784, 10, -4 }, { 77879, 10, -4 }, { 7044, 10, -3 }, { 57226, 10, -4 }, { 59878, 10, -4 }, { 65748, 10, -4 }, { 91821, 10, -4 }, { 72703, 10, -4 }, { 6678, 10, -3 }, { 59105, 10, -4 }, { 51524, 10, -4 }, { 90353, 10, -4 }, { 9192, 10, -3 }, { 45113, 10, -4 }, { 91881, 10, -4 }, { 106131, 10, -4 }, { 11541, 10, -3 }, { 87375, 10, -4 }, { 119136, 10, -4 }, { 35313, 10, -4 }, { 133931, 10, -4 }, { 124652, 10, -4 }, { 25152, 10, -4 }, { 19056, 10, -4 }, { 13942, 10, -4 }, { 137114, 10, -4 }, { 138681, 10, -4 }, { 108805, 10, -4 }, { 13251, 10, -3 }, { 143735, 10, -4 }, { 6426, 10, -3 }, { 64618, 10, -4 }, { 73379, 10, -4 }, { 134136, 10, -4 } }, y { { -6963, 10, -4 }, { 10838, 10, -4 }, { 32286, 10, -4 }, { 16381, 10, -4 }, { -29588, 10, -4 }, { -811, 10, -3 }, { -1785, 10, -3 }, { -12042, 10, -4 }, { 2975, 10, -4 }, { 31398, 10, -4 }, { 17312, 10, -4 }, { 6137, 10, -4 }, { 5422, 10, -4 }, { 15303, 10, -4 }, { -2319, 10, -4 }, { 988, 10, -3 }, { -75, 10, -4 }, { 333, 10, -3 }, { 26822, 10, -4 }, { 11959, 10, -4 }, { -12688, 10, -4 }, { 28901, 10, -4 }, { 22812, 10, -4 }, { 2147, 10, -3 }, { -15026, 10, -4 }, { 21444, 10, -4 }, { 11987, 10, -4 }, { 8872, 10, -4 }, { -20042, 10, -4 }, { -602, 10, -4 }, { -2568, 10, -4 }, { 29239, 10, -4 }, { 14415, 10, -4 }, { 4941, 10, -4 }, { 967, 10, -3 }, { 27156, 10, -4 }, { 17305, 10, -4 }, { 21923, 10, -4 }, { -36941, 10, -4 }, { 11804, 10, -4 }, { 21174, 10, -4 }, { -8569, 10, -4 }, { 3608, 10, -4 }, { -859, 10, -4 }, { -6268, 10, -4 }, { 92, 10, -2 }, { 27685, 10, -4 }, { 33018, 10, -4 }, { 3465, 10, -3 }, { 32187, 10, -4 }, { 1797, 10, -3 }, { 25786, 10, -4 }, { -63, 10, -4 }, { -2093, 10, -3 }, { 4217, 10, -4 }, { -6476, 10, -4 }, { 36941, 10, -4 }, { -7223, 10, -4 }, { 35115, 10, -4 }, { 9596, 10, -4 }, { 20289, 10, -4 }, { 375, 10, -3 }, { 31776, 10, -4 }, { 15987, 10, -4 }, { 17082, 10, -4 }, { 24897, 10, -4 }, { -13984, 10, -4 }, { -13261, 10, -4 }, { 763, 10, -3 }, { -32739, 10, -4 }, { -415, 10, -2 }, { -41143, 10, -4 }, { 36053, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-down, aromatic, wedge-down, wedge-up, aromatic, aromatic }, aid1 { 12, 12, 13, 14, 15, 16, 18, 20, 24, 26, 26, 27, 28, 30, 31, 32, 33, 34, 35, 36 }, aid2 { 20, 27, 40, 23, 42, 43, 2, 24, 26, 27, 32, 35, 2, 6, 8, 36, 38, 9, 37, 37 } } } } } }, 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 { 936, 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 11 }, { 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 6 }, { 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 6 }, { 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 '00000371F07B3C000000000000000000000000000001600000003C5891 020000000058B1F000001E00100800000D3CF19E0732C8F3C99600A80324F24C00828820212220 0899213864D81B74F2C0B191B66008679000DFE887D8FDEF9E8000000000020000000000000004 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/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23( 33)22(32)19(10-31)38-27)20-14(15)8-17-21-13(6-7-29(17)18(20)9-30)12-4-2-3-5-16 (12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17-,18+,19-,20+, 22-,23+,24-,26+,27+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "FCECVXQMCZMWDG-QLIJHQAKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { -4, 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 { 546221345, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C27H34N2O10" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 54656626, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC(=O)C1=COC(C2C1CC3C4=C(CCN3C2CO)C5=CC=CC=C5N4)OC6C(C(C(C( O6)CO)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]3C4=C(CCN3[C@H]2CO)C5= CC=CC=C5N4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O" }, { 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 { 174, 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 { 546221345, 10, -6 } } }, count { heavy-atom 39, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }