PC-Compounds ::= { { id { id cid 5343 }, 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 }, element { s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 2, 3, 4, 8, 9, 20, 9, 17, 16, 17, 15, 32, 33, 10, 11, 12, 13, 21, 14, 22, 16, 23, 15, 24, 15, 25, 18, 19, 26, 27, 28, 29, 30, 31 }, order { double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -7013, 10, -4 }, { -15451, 10, -4 }, { -2173, 10, -4 }, { 6344, 10, -4 }, { 21535, 10, -4 }, { 2973, 10, -3 }, { -36639, 10, -4 }, { -15709, 10, -4 }, { 14341, 10, -4 }, { -25657, 10, -4 }, { -12712, 10, -4 }, { 1423, 10, -3 }, { -32604, 10, -4 }, { -19661, 10, -4 }, { -29607, 10, -4 }, { 22224, 10, -4 }, { 28922, 10, -4 }, { 22823, 10, -4 }, { 37076, 10, -4 }, { 4579, 10, -4 }, { -28109, 10, -4 }, { -5004, 10, -4 }, { 8286, 10, -4 }, { -40321, 10, -4 }, { -1723, 10, -3 }, { 29558, 10, -4 }, { 26516, 10, -4 }, { 12889, 10, -4 }, { 30818, 10, -4 }, { 45154, 10, -4 }, { 41503, 10, -4 }, { -43839, 10, -4 }, { -34456, 10, -4 } }, y { { 228, 10, -2 }, { 31721, 10, -4 }, { 27341, 10, -4 }, { 18057, 10, -4 }, { 8939, 10, -4 }, { -13613, 10, -4 }, { -28207, 10, -4 }, { 7822, 10, -4 }, { 6936, 10, -4 }, { 4135, 10, -4 }, { -458, 10, -4 }, { -4771, 10, -4 }, { -7832, 10, -4 }, { -12425, 10, -4 }, { -1611, 10, -3 }, { -14841, 10, -4 }, { -1635, 10, -4 }, { -27962, 10, -4 }, { 104, 10, -4 }, { 18223, 10, -4 }, { 10387, 10, -4 }, { 2202, 10, -4 }, { -6033, 10, -4 }, { -10603, 10, -4 }, { -18794, 10, -4 }, { -34901, 10, -4 }, { -26615, 10, -4 }, { -32545, 10, -4 }, { 3883, 10, -4 }, { 7248, 10, -4 }, { -9377, 10, -4 }, { -30894, 10, -4 }, { -34221, 10, -4 } }, z { { 1433, 10, -4 }, { 9297, 10, -4 }, { -11547, 10, -4 }, { 11229, 10, -4 }, { -4335, 10, -4 }, { -2102, 10, -4 }, { -6076, 10, -4 }, { -772, 10, -4 }, { 6845, 10, -4 }, { 8287, 10, -4 }, { -11591, 10, -4 }, { 1405, 10, -3 }, { 6528, 10, -4 }, { -13348, 10, -4 }, { -4289, 10, -4 }, { 9043, 10, -4 }, { -8204, 10, -4 }, { 1612, 10, -3 }, { -20566, 10, -4 }, { 21363, 10, -4 }, { 16826, 10, -4 }, { -18768, 10, -4 }, { 23015, 10, -4 }, { 13664, 10, -4 }, { -21815, 10, -4 }, { 10983, 10, -4 }, { 26336, 10, -4 }, { 16479, 10, -4 }, { -2871, 10, -3 }, { -18717, 10, -4 }, { -23777, 10, -4 }, { 497, 10, -4 }, { -13909, 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 "000014DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 499572, 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 { 45689, 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 { "11140007 195 16988580012597442143", "11578080 2 18190720025403326796", "12403259 327 14189028850503698047", "12553582 1 18411699911145005067", "12596599 1 18059584623600844859", "14115302 16 18046046182187578444", "14787075 74 18122913293995215708", "15276787 5 14692302724068970351", "15375462 189 18335988626951076987", "16752209 62 18126841599806386489", "16945 1 18201436913804412609", "17349148 13 17676206841304536810", "17492 54 16590567927160147398", "18522851 12 18409737252687490859", "20291156 8 18341053012015992431", "20361792 2 18339912809793980463", "20645476 183 17831308194144610092", "20645477 70 17836634602786203735", "21731516 1 18411974758707349747", "232386 152 18054211156031276402", "23419403 2 14872890890391947665", "23557571 272 17988353755454619816", "23598288 3 18118412747683040417", "23598291 2 17609510327986659560", "23728640 28 17690821381661177667", "238 59 17610614594064390387", "49207404 50 9870355044764086287", "7364860 26 17696752538365907969", "81228 2 18196912427846300121", "90525 40 17976541611204772777" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3632, 10, -1 }, { 588, 10, -2 }, { 317, 10, -2 }, { 162, 10, -2 }, { 36, 10, -2 }, { 6, 10, -1 }, { -27, 10, -2 }, { -376, 10, -2 }, { -142, 10, -2 }, { -133, 10, -2 }, { 66, 10, -2 }, { 99, 10, -2 }, { -24, 10, -2 }, { -15, 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 { 758026, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2068, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 26, 11, 27, 2, 18, 7, 21, 4, 10, 3, 28, 25, 14, 6, 16, 12, 22, 9, 20, 8, 5, 24, 31, 17, 19, 13, 29, 30, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 1.45", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.1", "16 0.17", "17 0.48", "18 0.14", "19 0.14", "2 -0.65", "20 0.42", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.65", "32 0.4", "33 0.4", "4 -0.76", "5 -0.62", "6 -0.62", "7 -0.9", "8 -0.01", "9 0.51" } }, { 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 { 3, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 7 cation", "1 7 donor", "3 5 6 17 cation", "6 5 6 9 12 16 17 rings", "6 8 10 11 13 14 15 rings" } } }, count { heavy-atom 19, 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 } } }