PC-Compounds ::= { { id { id cid 60691 }, 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 }, element { n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19 }, aid2 { 2, 4, 9, 5, 8, 18, 19, 7, 20, 21, 6, 11, 10, 12, 13, 22, 23, 10, 24, 15, 16, 25, 14, 26, 17, 27, 28, 29, 30, 17, 33, 18, 31, 19, 32, 34, 35, 36 }, order { single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -6728, 10, -4 }, { 5834, 10, -4 }, { -36791, 10, -4 }, { -9207, 10, -4 }, { 16917, 10, -4 }, { 27481, 10, -4 }, { -16909, 10, -4 }, { 9018, 10, -4 }, { -16855, 10, -4 }, { 22349, 10, -4 }, { 18383, 10, -4 }, { 40138, 10, -4 }, { -19427, 10, -4 }, { 31029, 10, -4 }, { -29134, 10, -4 }, { -14457, 10, -4 }, { 41752, 10, -4 }, { -38706, 10, -4 }, { -24685, 10, -4 }, { -14174, 10, -4 }, { 366, 10, -4 }, { -11238, 10, -4 }, { -26513, 10, -4 }, { 1597, 10, -4 }, { 27809, 10, -4 }, { 10073, 10, -4 }, { 48583, 10, -4 }, { -10005, 10, -4 }, { -24863, 10, -4 }, { -25411, 10, -4 }, { -31797, 10, -4 }, { -5058, 10, -4 }, { 32507, 10, -4 }, { 51492, 10, -4 }, { -48487, 10, -4 }, { -23362, 10, -4 } }, y { { 5871, 10, -4 }, { 4767, 10, -4 }, { -23433, 10, -4 }, { 18385, 10, -4 }, { -549, 10, -4 }, { 217, 10, -4 }, { 28153, 10, -4 }, { 8856, 10, -4 }, { -4003, 10, -4 }, { 6172, 10, -4 }, { -5924, 10, -4 }, { -4609, 10, -4 }, { 41325, 10, -4 }, { -10648, 10, -4 }, { -1803, 10, -4 }, { -15832, 10, -4 }, { -10012, 10, -4 }, { -11766, 10, -4 }, { -25167, 10, -4 }, { 16693, 10, -4 }, { 23059, 10, -4 }, { 30195, 10, -4 }, { 23986, 10, -4 }, { 13282, 10, -4 }, { 8263, 10, -4 }, { -6445, 10, -4 }, { -4174, 10, -4 }, { 46096, 10, -4 }, { 48223, 10, -4 }, { 39775, 10, -4 }, { 7119, 10, -4 }, { -18067, 10, -4 }, { -14883, 10, -4 }, { -1375, 10, -3 }, { -10586, 10, -4 }, { -34595, 10, -4 } }, z { { 87, 10, -3 }, { -4748, 10, -4 }, { -1473, 10, -4 }, { 807, 10, -3 }, { 1452, 10, -4 }, { -765, 10, -3 }, { -778, 10, -4 }, { -17421, 10, -4 }, { 82, 10, -4 }, { -19512, 10, -4 }, { 14289, 10, -4 }, { -3771, 10, -4 }, { 6399, 10, -4 }, { 17915, 10, -4 }, { 6143, 10, -4 }, { -6752, 10, -4 }, { 9039, 10, -4 }, { 5082, 10, -4 }, { -7235, 10, -4 }, { 17698, 10, -4 }, { 10796, 10, -4 }, { -9935, 10, -4 }, { -3981, 10, -4 }, { -23929, 10, -4 }, { -28609, 10, -4 }, { 21245, 10, -4 }, { -10589, 10, -4 }, { 9279, 10, -4 }, { -133, 10, -4 }, { 15434, 10, -4 }, { 11654, 10, -4 }, { -11663, 10, -4 }, { 27816, 10, -4 }, { 12085, 10, -4 }, { 9631, 10, -4 }, { -12441, 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 "0000ED1300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 457305, 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 { 25463, 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 { "11578080 2 18043223894748275333", "11725454 13 16985157086454725064", "12236239 1 18187369847705870702", "12500047 106 18125998257255232664", "12553582 1 18340211902769178967", "12633257 1 16773793735994994130", "12788726 201 18336562563525689465", "13009979 54 18260551121421646250", "13538477 17 18334857173488029061", "13583140 156 17630582584682349418", "13911987 19 15719975600199264302", "14022347 108 18124626255701477191", "14178342 30 18264478487014937042", "14787075 74 18046625891705022244", "15375462 189 18189059848796698683", "15842332 3 17968957296419712948", "15852999 172 17770781208548766860", "15906896 17 18189632548473575313", "16752209 62 18339078186132257069", "16945 1 18341890762239690974", "18186145 218 14201387300917039175", "18219364 16 15769478864538913552", "19049666 15 16843622482455277678", "200 152 17821446884797935234", "20291156 8 18260826037698556546", "20361792 2 18269271438414894247", "20369508 70 18050278469369495535", "20600515 1 17988368190570637227", "20671657 53 17168131352192622342", "22112679 90 18339656632201088329", "23184049 29 18412258467098962696", "232386 152 18341329014946113127", "23366157 5 17689153835329116829", "23419403 2 16529967226908720100", "23557571 272 17917157095927224896", "23559900 14 18059305270770001596", "23598288 3 18189071831924370009", "23598291 2 17896338947077342404", "266924 1 18115042877851703196", "3091708 16 8989727487143462833", "3323516 105 15864066619781858915", "34934 24 18125168379136934189", "5902787 121 18126849523910199919", "603831 33 18188223090499150380", "633830 44 13470397920877389368", "6992083 37 17897165715180882828", "7364860 26 17480873351837449781", "7615 1 18041007210987647724", "77492 1 18186812382509874614", "81228 2 18130241384338284969", "90316 7 18341898506514242153" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37607, 10, -2 }, { 693, 10, -2 }, { 319, 10, -2 }, { 151, 10, -2 }, { 244, 10, -2 }, { 31, 10, -1 }, { -2, 10, -1 }, { -361, 10, -2 }, { 132, 10, -2 }, { -477, 10, -2 }, { 34, 10, -2 }, { 135, 10, -2 }, { 4, 10, -2 }, { -137, 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 { 814358, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2057, 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, 11, 8, 9, 5, 2, 10, 12, 6, 4, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.63", "10 -0.15", "11 -0.15", "12 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 0.16", "2 0.46", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.62", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 0.37", "5 -0.15", "8 -0.3", "9 0.1" } }, { 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 { "5", "1 13 hydrophobe", "1 3 acceptor", "5 2 5 6 8 10 rings", "6 3 9 15 16 18 19 rings", "6 5 6 11 12 14 17 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 1 } } }