PC-Compounds ::= { { id { id cid 3235120 }, 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 }, element { f, f, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 11, 11, 11, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 25, 25, 25 }, aid2 { 22, 22, 22, 18, 25, 9, 14, 26, 9, 12, 10, 12, 9, 10, 15, 16, 12, 13, 17, 19, 22, 18, 27, 28, 20, 29, 21, 30, 23, 31, 32, 33, 24, 34, 21, 35, 36, 24, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 3234, 10, -3 }, { 2072, 10, -3 }, { 12168, 10, -4 }, { -44088, 10, -4 }, { -25292, 10, -4 }, { -202, 10, -3 }, { 7516, 10, -4 }, { -16254, 10, -4 }, { -14161, 10, -4 }, { -4758, 10, -4 }, { 21395, 10, -4 }, { 8219, 10, -4 }, { 28974, 10, -4 }, { -23964, 10, -4 }, { -29039, 10, -4 }, { -6453, 10, -4 }, { 26737, 10, -4 }, { -37487, 10, -4 }, { 41716, 10, -4 }, { -30441, 10, -4 }, { -19134, 10, -4 }, { 2367, 10, -3 }, { 3948, 10, -3 }, { 4697, 10, -3 }, { -56812, 10, -4 }, { -33305, 10, -4 }, { -18028, 10, -4 }, { -18736, 10, -4 }, { -38131, 10, -4 }, { 2237, 10, -4 }, { 21046, 10, -4 }, { -36098, 10, -4 }, { -43635, 10, -4 }, { 47734, 10, -4 }, { -40298, 10, -4 }, { -2014, 10, -3 }, { 43572, 10, -4 }, { 56891, 10, -4 }, { -61405, 10, -4 }, { -55752, 10, -4 }, { -63302, 10, -4 } }, y { { -10419, 10, -4 }, { 7114, 10, -4 }, { -12723, 10, -4 }, { -27289, 10, -4 }, { -8098, 10, -4 }, { -4886, 10, -4 }, { 171, 10, -2 }, { 1425, 10, -3 }, { 661, 10, -4 }, { 22312, 10, -4 }, { -172, 10, -3 }, { 3786, 10, -4 }, { -6262, 10, -4 }, { -22134, 10, -4 }, { 19811, 10, -4 }, { 35967, 10, -4 }, { -2555, 10, -4 }, { -2901, 10, -3 }, { -11563, 10, -4 }, { 33488, 10, -4 }, { 41573, 10, -4 }, { -5571, 10, -4 }, { -7855, 10, -4 }, { -12359, 10, -4 }, { -33616, 10, -4 }, { -53, 10, -2 }, { -2652, 10, -3 }, { -24042, 10, -4 }, { 13888, 10, -4 }, { 42513, 10, -4 }, { 905, 10, -4 }, { -39703, 10, -4 }, { -24716, 10, -4 }, { -15135, 10, -4 }, { 37829, 10, -4 }, { 52261, 10, -4 }, { -8477, 10, -4 }, { -16486, 10, -4 }, { -31982, 10, -4 }, { -44388, 10, -4 }, { -29278, 10, -4 } }, z { { 26797, 10, -4 }, { 21509, 10, -4 }, { 1901, 10, -3 }, { 5086, 10, -4 }, { -4746, 10, -4 }, { -6056, 10, -4 }, { -3531, 10, -4 }, { -213, 10, -3 }, { -4304, 10, -4 }, { -1818, 10, -4 }, { -7381, 10, -4 }, { -5557, 10, -4 }, { 348, 10, -3 }, { -6926, 10, -4 }, { -328, 10, -4 }, { 333, 10, -4 }, { -2029, 10, -3 }, { -7387, 10, -4 }, { 1452, 10, -4 }, { 1804, 10, -4 }, { 2133, 10, -4 }, { 17443, 10, -4 }, { -22315, 10, -4 }, { -11445, 10, -4 }, { 5167, 10, -4 }, { 804, 10, -4 }, { 1188, 10, -4 }, { -1637, 10, -3 }, { -641, 10, -4 }, { 635, 10, -4 }, { -28892, 10, -4 }, { -9354, 10, -4 }, { -1539, 10, -3 }, { 9763, 10, -4 }, { 317, 10, -3 }, { 3785, 10, -4 }, { -32357, 10, -4 }, { -13025, 10, -4 }, { 14953, 10, -4 }, { 3563, 10, -4 }, { -2502, 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 "00315D3000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 777131, 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 { 35694, 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 { "10411042 1 18340495581259324119", "11578080 2 17632863027237403216", "12160290 23 18268128887067532029", "12236239 1 17679035798554699444", "12549972 3 17558817408754898458", "12553582 1 18339076120306443623", "12788726 201 18261115183814094163", "13009979 54 17896300451354514626", "13052359 8 18266180531062252709", "13140716 1 18341615923378316925", "13538477 17 18189332377409318324", "14022347 108 18265903634172851055", "14178342 30 18337940187149944090", "15042514 8 18339935826892965469", "15664445 248 17908146821127902861", "15842332 3 17822853057364913202", "16752209 62 18265607693809175293", "17138139 8 17822575014109517475", "1813 80 18198908187558670823", "20505436 4 17607831403827562608", "20600515 1 18119495865410591981", "21344244 78 17913486024745512259", "21421861 104 18048875488242436073", "21756936 100 17100075938205041980", "22033318 11 17693984965411353059", "22849341 161 18196113229412262643", "23419403 2 17131833157676275282", "23557571 272 18130776829089092360", "23559900 14 17914338966595486894", "3091708 16 8772992837566096437", "4340502 62 16011600051975071633", "474 4 17024903419051709428", "602551 16 18270113488222667652", "621550 5 17631753628547087918", "70251023 43 18264784305444300963", "7970288 3 18338239374424954551", "81228 2 18271795801269600237", "9841814 1 18120084241949901619" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47185, 10, -2 }, { 888, 10, -2 }, { 458, 10, -2 }, { 174, 10, -2 }, { 93, 10, -2 }, { 237, 10, -2 }, { -83, 10, -2 }, { -914, 10, -2 }, { 53, 10, -2 }, { 937, 10, -2 }, { -16, 10, -2 }, { -271, 10, -2 }, { -71, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1029821, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2577, 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 { 1, 20, 3, 14, 19, 24, 2, 15, 18, 22, 11, 17, 23, 8, 21, 6, 9, 4, 10, 5, 7, 13, 12, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.34", "10 0.31", "12 0.62", "13 -0.14", "14 0.37", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.28", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 1.16", "23 -0.15", "24 -0.15", "25 0.28", "26 0.4", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.56", "5 -0.87", "6 -0.62", "7 -0.62", "9 0.41" } }, { 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 { 6, 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 4 acceptor", "1 5 donor", "3 5 6 9 cation", "3 6 7 12 cation", "6 11 13 17 19 23 24 rings", "6 6 7 8 9 10 12 rings", "6 8 10 15 16 20 21 rings" } } }, count { heavy-atom 25, 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 3 } } }