PC-Compounds ::= { { id { id cid 2256 }, 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 }, element { cl, n, n, n, n, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 13, 13, 13 }, aid2 { 14, 7, 10, 16, 11, 12, 25, 10, 12, 10, 14, 12, 14, 8, 9, 15, 17, 18, 19, 20, 21, 22, 13, 23, 24, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, 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 }, conformers { { x { { -14425, 10, -4 }, { 21604, 10, -4 }, { -22867, 10, -4 }, { -528, 10, -4 }, { 4264, 10, -4 }, { -18486, 10, -4 }, { 27052, 10, -4 }, { 41224, 10, -4 }, { 26783, 10, -4 }, { 8047, 10, -4 }, { -19029, 10, -4 }, { -13503, 10, -4 }, { -31117, 10, -4 }, { -902, 10, -3 }, { 21146, 10, -4 }, { 27907, 10, -4 }, { 45538, 10, -4 }, { 47777, 10, -4 }, { 41314, 10, -4 }, { 16576, 10, -4 }, { 31148, 10, -4 }, { 32474, 10, -4 }, { -12931, 10, -4 }, { -12967, 10, -4 }, { -32653, 10, -4 }, { -37347, 10, -4 }, { -37333, 10, -4 }, { -28002, 10, -4 } }, y { { 38203, 10, -4 }, { 4365, 10, -4 }, { -10529, 10, -4 }, { -3391, 10, -4 }, { 20113, 10, -4 }, { 12493, 10, -4 }, { -9026, 10, -4 }, { -8435, 10, -4 }, { -15257, 10, -4 }, { 7107, 10, -4 }, { -24287, 10, -4 }, { 36, 10, -4 }, { -3341, 10, -3 }, { 22018, 10, -4 }, { -15229, 10, -4 }, { 12284, 10, -4 }, { -1847, 10, -3 }, { -2407, 10, -4 }, { -3935, 10, -4 }, { -16165, 10, -4 }, { -25299, 10, -4 }, { -923, 10, -3 }, { -26856, 10, -4 }, { -26169, 10, -4 }, { -7918, 10, -4 }, { -31326, 10, -4 }, { -32048, 10, -4 }, { -43892, 10, -4 } }, z { { -1067, 10, -4 }, { 1057, 10, -4 }, { 325, 10, -4 }, { 703, 10, -4 }, { 66, 10, -4 }, { -308, 10, -4 }, { 166, 10, -3 }, { 7203, 10, -4 }, { -12236, 10, -4 }, { 596, 10, -4 }, { 879, 10, -4 }, { 237, 10, -4 }, { 1242, 10, -4 }, { -358, 10, -4 }, { 852, 10, -3 }, { 472, 10, -4 }, { 7977, 10, -4 }, { 813, 10, -4 }, { 17193, 10, -4 }, { -1609, 10, -3 }, { -1206, 10, -3 }, { -19406, 10, -4 }, { -7864, 10, -4 }, { 982, 10, -3 }, { -6, 10, -3 }, { 10005, 10, -4 }, { -7672, 10, -4 }, { 1671, 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 "000008D000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 306472, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30488, 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 { "1 1 17185030566480027093", "116883 192 18413109463629439295", "12500047 106 18050284770064984406", "12532896 13 17908416961696085692", "12553582 1 18266190597869826439", "12716758 59 18052823550649889396", "15042514 8 18408888399888669899", "15442244 35 18195534907723266691", "16945 1 18338239241316826100", "19591789 44 17835248839903296171", "20510252 161 18055912087181357248", "20524608 308 18267022743630299330", "20645476 183 17756168707832164942", "20645477 70 17544747289494239303", "20871998 184 18201434774889613350", "20871998 22 18194400215295656579", "21452121 199 18191857036452880088", "21665056 4 17977387131341295151", "2255824 54 17475241674464459439", "23402539 116 18269538460884819253", "23557571 272 18200595796436779540", "23559900 14 17910956834638066294", "257057 1 18265890431316171761", "2748010 2 18268701882543230749", "3091708 16 9277395982630016633", "33824 294 17040917040957941507", "43471831 8 17616815435997158025", "458136 41 17114403441433796913", "54173680 148 18409726248843758075", "6025842 7 17258493873940781031", "7364860 26 17691127458257694163", "81228 2 18411981330197229753", "88987 49 18265061223972089078", "9709674 26 18199744752772387398" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26508, 10, -2 }, { 53, 10, -1 }, { 427, 10, -2 }, { 75, 10, -2 }, { 529, 10, -2 }, { 71, 10, -2 }, { -11, 10, -2 }, { -353, 10, -2 }, { 46, 10, -2 }, { -574, 10, -2 }, { -1, 10, -1 }, { 5, 10, -1 }, { -18, 10, -2 }, { 41, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 516945, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1577, 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, 38, 39, 40, 28, 41, 35, 44, 6, 33, 26, 21, 14, 37, 30, 36, 11, 18, 23, 20, 29, 2, 22, 7, 13, 31, 25, 19, 9, 42, 27, 4, 15, 17, 3, 32, 43, 34, 46, 47, 16, 45, 24, 8, 12, 10, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.18", "10 0.72", "11 0.37", "12 0.72", "14 0.8", "16 0.4", "2 -0.87", "25 0.4", "3 -0.87", "4 -0.62", "5 -0.62", "6 -0.62", "7 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "6", "1 2 donor", "1 3 donor", "3 7 8 9 hydrophobe", "4 2 4 5 10 cation", "4 3 4 6 12 cation", "6 4 5 6 10 12 14 rings" } } }, count { heavy-atom 14, 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 9 } } }