PC-Compounds ::= { { id { id cid 40139251 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 17, 23, 19, 24, 5, 6, 11, 9, 12, 7, 10, 8, 25, 26, 9, 13, 14, 15, 16, 12, 27, 28, 29, 30, 22, 20, 31, 17, 32, 18, 33, 21, 34, 19, 19, 35, 21, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, 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 }, conformers { { x { { 30197, 10, -4 }, { 41681, 10, -4 }, { -1038, 10, -3 }, { -28635, 10, -4 }, { -16524, 10, -4 }, { 2311, 10, -4 }, { -19245, 10, -4 }, { 12769, 10, -4 }, { -25394, 10, -4 }, { -19851, 10, -4 }, { -16703, 10, -4 }, { -2584, 10, -3 }, { -15999, 10, -4 }, { 16708, 10, -4 }, { 18538, 10, -4 }, { -28095, 10, -4 }, { 26418, 10, -4 }, { 28246, 10, -4 }, { 32187, 10, -4 }, { -18812, 10, -4 }, { -24868, 10, -4 }, { -29596, 10, -4 }, { 2381, 10, -3 }, { 47075, 10, -4 }, { 5732, 10, -4 }, { 1296, 10, -4 }, { -1794, 10, -3 }, { -18108, 10, -4 }, { -10441, 10, -4 }, { -26617, 10, -4 }, { -10915, 10, -4 }, { 11906, 10, -4 }, { 15545, 10, -4 }, { -32828, 10, -4 }, { 32284, 10, -4 }, { -16206, 10, -4 }, { -27079, 10, -4 }, { -20714, 10, -4 }, { -34236, 10, -4 }, { -36757, 10, -4 }, { 27998, 10, -4 }, { 2605, 10, -3 }, { 13045, 10, -4 }, { 54462, 10, -4 }, { 39413, 10, -4 }, { 52407, 10, -4 } }, y { { 17873, 10, -4 }, { -7421, 10, -4 }, { 111, 10, -3 }, { 9253, 10, -4 }, { 3576, 10, -4 }, { 7266, 10, -4 }, { -6775, 10, -4 }, { 3388, 10, -4 }, { -3442, 10, -4 }, { 16667, 10, -4 }, { -7646, 10, -4 }, { 1895, 10, -3 }, { -20134, 10, -4 }, { 12484, 10, -4 }, { -9304, 10, -4 }, { -1373, 10, -3 }, { 8891, 10, -4 }, { -12898, 10, -4 }, { -38, 10, -2 }, { -30223, 10, -4 }, { -27012, 10, -4 }, { 32875, 10, -4 }, { 30625, 10, -4 }, { -20575, 10, -4 }, { 4155, 10, -4 }, { 18172, 10, -4 }, { 2486, 10, -3 }, { -2291, 10, -4 }, { -16381, 10, -4 }, { -11062, 10, -4 }, { -23145, 10, -4 }, { 22208, 10, -4 }, { -16469, 10, -4 }, { -11476, 10, -4 }, { -22916, 10, -4 }, { -40523, 10, -4 }, { -34817, 10, -4 }, { 39269, 10, -4 }, { 33114, 10, -4 }, { 37001, 10, -4 }, { 36469, 10, -4 }, { 36103, 10, -4 }, { 29785, 10, -4 }, { -21748, 10, -4 }, { -28235, 10, -4 }, { -21925, 10, -4 } }, z { { -13348, 10, -4 }, { -12435, 10, -4 }, { 22188, 10, -4 }, { -14719, 10, -4 }, { 968, 10, -3 }, { 25418, 10, -4 }, { 633, 10, -4 }, { 15334, 10, -4 }, { -11617, 10, -4 }, { 6512, 10, -4 }, { 31817, 10, -4 }, { -5711, 10, -4 }, { 3542, 10, -4 }, { 5521, 10, -4 }, { 158, 10, -2 }, { -20601, 10, -4 }, { -3827, 10, -4 }, { 6449, 10, -4 }, { -3363, 10, -4 }, { -5627, 10, -4 }, { -17712, 10, -4 }, { -9543, 10, -4 }, { -13122, 10, -4 }, { -11269, 10, -4 }, { 3538, 10, -3 }, { 26043, 10, -4 }, { 13367, 10, -4 }, { 41276, 10, -4 }, { 33904, 10, -4 }, { 28639, 10, -4 }, { 12624, 10, -4 }, { 565, 10, -3 }, { 23405, 10, -4 }, { -3014, 10, -3 }, { 7415, 10, -4 }, { -3391, 10, -4 }, { -24934, 10, -4 }, { -982, 10, -3 }, { -19458, 10, -4 }, { -2366, 10, -4 }, { -21381, 10, -4 }, { -3906, 10, -4 }, { -14974, 10, -4 }, { -19267, 10, -4 }, { -12871, 10, -4 }, { -1796, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "026479F30000000D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1095246, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35558, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "107951 10 17534362045270085611", "11578080 2 17988071300566710728", "11640471 11 16373219655383577083", "12156800 1 15597166425480197142", "12173636 292 17385726859429235089", "12363563 72 16200141093343551412", "128993 33 15068623738592186276", "14022347 108 17976784840384325607", "14863182 85 15539497676685644031", "15664445 248 17690543604951923853", "17980427 23 17609454497659988872", "18981168 100 15213292019650407320", "21069387 34 16558168411728774128", "21285901 2 17554566903244923591", "21475661 188 12039052455014456743", "21731516 1 16414644911190241378", "23419403 2 16254494690511657712", "23557571 272 18125693902803139641", "238 59 17826792839460938380", "2637199 183 17896883145045566241", "298252 57 18120081785138821065", "5262128 65 18116422820594260468", "57527585 21 17607262131371344925", "5845 1 14405186196293698849", "70251023 43 18263931097184970003" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47221, 10, -2 }, { 68, 10, -1 }, { 337, 10, -2 }, { 256, 10, -2 }, { 607, 10, -2 }, { 49, 10, -2 }, { 171, 10, -2 }, { -127, 10, -2 }, { -414, 10, -2 }, { -151, 10, -2 }, { -208, 10, -2 }, { -77, 10, -2 }, { -15, 10, -2 }, { -43, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1023386, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2603, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 13, 22, 68, 21, 24, 35, 52, 58, 61, 62, 71, 66, 47, 6, 26, 57, 64, 19, 30, 18, 53, 45, 33, 46, 14, 42, 54, 55, 27, 34, 48, 37, 60, 44, 69, 49, 8, 63, 67, 65, 17, 10, 20, 31, 39, 23, 4, 38, 59, 29, 41, 28, 32, 7, 3, 40, 51, 43, 50, 70, 72, 9, 12, 5, 25, 16, 1, 56, 2, 15, 11, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.36", "10 -0.15", "11 0.37", "12 0.17", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.14", "23 0.28", "24 0.28", "27 0.15", "3 -0.84", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.62", "5 0.1", "6 0.51", "8 -0.14", "9 0.31" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "6 4 5 7 9 10 12 rings", "6 7 9 13 16 20 21 rings", "6 8 14 15 17 18 19 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }