PC-Compound ::= { id { id cid 11341443 }, 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 }, element { si, 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, 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, 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 4, 24, 27, 28, 12, 15, 15, 44, 20, 21, 32, 21, 22, 34, 33, 35, 33, 34, 36, 13, 14, 21, 16, 19, 14, 15, 37, 16, 38, 17, 39, 40, 18, 20, 41, 19, 22, 23, 42, 43, 25, 26, 45, 29, 30, 31, 26, 46, 33, 47, 48, 49, 50, 51, 52, 53, 54, 55, 59, 60, 61, 56, 57, 58, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, single, single, single, single, single, single, single, single, single, double, 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, 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 } }, stereo { tetrahedral { center 13, above 11, top 14, bottom 15, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 16, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 13, bottom 3, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 15, top 20, bottom 18, below 41, 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 }, conformers { { x { { 88528, 10, -4 }, { 56746, 10, -4 }, { 58936, 10, -4 }, { 88004, 10, -4 }, { 24067, 10, -4 }, { 3989, 10, -3 }, { 100079, 10, -4 }, { 115634, 10, -4 }, { 102132, 10, -4 }, { 113413, 10, -4 }, { 3808, 10, -3 }, { 64112, 10, -4 }, { 46172, 10, -4 }, { 37037, 10, -4 }, { 61524, 10, -4 }, { 38082, 10, -4 }, { 78571, 10, -4 }, { 86342, 10, -4 }, { 82758, 10, -4 }, { 79094, 10, -4 }, { 34013, 10, -4 }, { 96604, 10, -4 }, { 89188, 10, -4 }, { 89051, 10, -4 }, { 103221, 10, -4 }, { 99488, 10, -4 }, { 98514, 10, -4 }, { 78541, 10, -4 }, { 89574, 10, -4 }, { 99037, 10, -4 }, { 79065, 10, -4 }, { 2, 10, 0 }, { 105752, 10, -4 }, { 109938, 10, -4 }, { 121898, 10, -4 }, { 123271, 10, -4 }, { 53937, 10, -4 }, { 29272, 10, -4 }, { 37059, 10, -4 }, { 31885, 10, -4 }, { 84235, 10, -4 }, { 7294, 10, -3 }, { 77281, 10, -4 }, { 6332, 10, -3 }, { 869, 10, -2 }, { 109341, 10, -4 }, { 98838, 10, -4 }, { 104705, 10, -4 }, { 98189, 10, -4 }, { 78217, 10, -4 }, { 7235, 10, -3 }, { 78866, 10, -4 }, { 83383, 10, -4 }, { 89899, 10, -4 }, { 95766, 10, -4 }, { 7874, 10, -3 }, { 72873, 10, -4 }, { 79389, 10, -4 }, { 99362, 10, -4 }, { 105229, 10, -4 }, { 98713, 10, -4 }, { 14336, 10, -4 }, { 17478, 10, -4 }, { 25664, 10, -4 }, { 116037, 10, -4 }, { 109901, 10, -4 }, { 126731, 10, -4 }, { 125781, 10, -4 }, { 117064, 10, -4 }, { 122231, 10, -4 }, { 129383, 10, -4 }, { 124312, 10, -4 } }, y { { -21966, 10, -4 }, { 32478, 10, -4 }, { 3334, 10, -4 }, { -11979, 10, -4 }, { -15502, 10, -4 }, { -22546, 10, -4 }, { -2325, 10, -4 }, { 3109, 10, -3 }, { 41938, 10, -4 }, { -1338, 10, -3 }, { -5321, 10, -4 }, { 22652, 10, -4 }, { 562, 10, -4 }, { 4629, 10, -4 }, { 12993, 10, -4 }, { 14574, 10, -4 }, { 2547, 10, -4 }, { 884, 10, -3 }, { 18176, 10, -4 }, { -744, 10, -3 }, { -14456, 10, -4 }, { 7052, 10, -4 }, { 26371, 10, -4 }, { -31952, 10, -4 }, { 15096, 10, -4 }, { 24821, 10, -4 }, { -21442, 10, -4 }, { -22489, 10, -4 }, { -41938, 10, -4 }, { -31429, 10, -4 }, { -32475, 10, -4 }, { -24637, 10, -4 }, { 32616, 10, -4 }, { -4003, 10, -4 }, { 38886, 10, -4 }, { -15058, 10, -4 }, { -2896, 10, -4 }, { 8086, 10, -4 }, { 20689, 10, -4 }, { 14385, 10, -4 }, { 25, 10, -4 }, { -6684, 10, -4 }, { -13369, 10, -4 }, { -105, 10, -3 }, { 32133, 10, -4 }, { 14103, 10, -4 }, { -27634, 10, -4 }, { -21118, 10, -4 }, { -15251, 10, -4 }, { -16298, 10, -4 }, { -22814, 10, -4 }, { -28681, 10, -4 }, { -42263, 10, -4 }, { -4813, 10, -3 }, { -41614, 10, -4 }, { -26284, 10, -4 }, { -328, 10, -2 }, { -38667, 10, -4 }, { -3762, 10, -3 }, { -31104, 10, -4 }, { -25237, 10, -4 }, { -22115, 10, -4 }, { -30301, 10, -4 }, { -27159, 10, -4 }, { -289, 10, -3 }, { 2197, 10, -4 }, { 35003, 10, -4 }, { 43719, 10, -4 }, { 42769, 10, -4 }, { -2117, 10, -3 }, { -16099, 10, -4 }, { -8946, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 14, 15, 17, 18, 18, 19, 22, 23, 25 }, aid2 { 37, 38, 3, 20, 19, 22, 23, 25, 26, 26 } } } } } }, 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 { 852, 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 10 }, { 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 1 }, { 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 '00000371F07B3C080000000000000000000016000000000000003C5880 000580160000B10000001E10040840000D2CE1B80772CE83100601880224D25800820800252200 2088010E6CC81E6632C4F59BB4712867C619DCE987FED8F38EC0000142000A0000800002840014 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/C24H36N2O9Si/c1-23(2,3)36(7,8)34-12-15-19-16(9-14(2 1(27)31-5)10-18(19)33-13-30-4)25-11-17-20(24(15,29)35-25)26(17)22(28)32-6/h9-1 0,15,17,20,29H,11-13H2,1-8H3/t15-,17-,20-,24-,26?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "DXLQHFIXSGAYHB-BHGAJFDVSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 524219007, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C24H36N2O9Si" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 52463614, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C)(C)[Si](C)(C)OCC1C2=C(C=C(C=C2OCOC)C(=O)OC)N3CC4C(C1(O3 )O)N4C(=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(C)(C)[Si](C)(C)OC[C@H]1C2=C(C=C(C=C2OCOC)C(=O)OC)N3C[C@H] 4[C@@H]([C@]1(O3)O)N4C(=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 { 116, 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 { 524219007, 10, -6 } } }, count { heavy-atom 36, 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 3 } }