PC-Compounds ::= { { id { id cid 73864 }, 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 { f, f, f, f, f, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 12, 12, 12, 13, 13, 13, 22, 32, 23, 33, 10, 11, 12, 13, 14, 16, 15, 17, 18, 24, 19, 25, 20, 26, 21, 27, 22, 28, 23, 29, 22, 30, 23, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { -176, 10, -3 }, { -13229, 10, -4 }, { 8325, 10, -4 }, { 11183, 10, -4 }, { 1372, 10, -4 }, { -10466, 10, -4 }, { 47506, 10, -4 }, { -46224, 10, -4 }, { 183, 10, -4 }, { 12691, 10, -4 }, { -1275, 10, -3 }, { -1627, 10, -4 }, { 391, 10, -4 }, { 15118, 10, -4 }, { -1425, 10, -3 }, { 21964, 10, -4 }, { -21389, 10, -4 }, { 2682, 10, -3 }, { -25725, 10, -4 }, { 33665, 10, -4 }, { -32863, 10, -4 }, { 36093, 10, -4 }, { -35031, 10, -4 }, { 7996, 10, -4 }, { -7009, 10, -4 }, { 20639, 10, -4 }, { -20287, 10, -4 }, { 2857, 10, -3 }, { -27326, 10, -4 }, { 40857, 10, -4 }, { -40024, 10, -4 }, { 47543, 10, -4 }, { -51535, 10, -4 } }, y { { -9614, 10, -4 }, { -23486, 10, -4 }, { -25731, 10, -4 }, { -24843, 10, -4 }, { -9918, 10, -4 }, { -24697, 10, -4 }, { 23752, 10, -4 }, { 2512, 10, -3 }, { -6962, 10, -4 }, { 1155, 10, -4 }, { 1978, 10, -4 }, { -16587, 10, -4 }, { -16664, 10, -4 }, { 1002, 10, -3 }, { 10451, 10, -4 }, { -115, 10, -4 }, { 514, 10, -4 }, { 17611, 10, -4 }, { 1838, 10, -3 }, { 7476, 10, -4 }, { 8444, 10, -4 }, { 16339, 10, -4 }, { 17377, 10, -4 }, { 11413, 10, -4 }, { 1161, 10, -3 }, { -6821, 10, -4 }, { -6021, 10, -4 }, { 2452, 10, -3 }, { 25372, 10, -4 }, { 6448, 10, -4 }, { 7606, 10, -4 }, { 29326, 10, -4 }, { 23125, 10, -4 } }, z { { 23981, 10, -4 }, { 11694, 10, -4 }, { 13499, 10, -4 }, { -11649, 10, -4 }, { -24054, 10, -4 }, { -13268, 10, -4 }, { -622, 10, -4 }, { 59, 10, -3 }, { -12, 10, -4 }, { -174, 10, -4 }, { 158, 10, -4 }, { 12381, 10, -4 }, { -12383, 10, -4 }, { -10667, 10, -4 }, { 10639, 10, -4 }, { 10167, 10, -4 }, { -10192, 10, -4 }, { -10819, 10, -4 }, { 10789, 10, -4 }, { 10015, 10, -4 }, { -10043, 10, -4 }, { -478, 10, -4 }, { 448, 10, -4 }, { -18745, 10, -4 }, { 1861, 10, -3 }, { 18571, 10, -4 }, { -18706, 10, -4 }, { -19023, 10, -4 }, { 18952, 10, -4 }, { 18097, 10, -4 }, { -18176, 10, -4 }, { -8593, 10, -4 }, { -7311, 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 "0001208800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 742898, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20298, 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 { "10863032 1 18411975862535180142", "10948715 1 18410571781838503041", "11640471 11 18338503196990164928", "12173636 292 18044372962182556280", "12491281 212 18342166812984060056", "12788726 201 18049428542137948914", "12892183 10 15719383997585496592", "13024252 1 17753320165199309862", "13134695 92 17684085777545014503", "13149001 5 17978544977326070991", "14142880 1 18044364152914956260", "14181834 199 17414439389864966614", "14787075 74 18045212997783160395", "14817 1 13119102735235919862", "15534591 1 18337103579075770816", "15848702 105 18200297927153149149", "15906896 17 18264771149880436538", "16945 1 18058443369143298519", "17093844 174 18199187472930579904", "17492 54 18268412677000297789", "17980427 23 17407645469020767961", "1813 80 17477482006436558527", "18981168 100 18122659168852832828", "19765921 60 18411697656445397921", "19868273 293 18129940208330743628", "20510252 161 18046912850948301178", "20602899 9 16701748240953064950", "21330990 113 17558292061287716891", "21524375 3 18410854356321975977", "21731228 192 17967254212584175240", "21756936 100 18115878562908671676", "22149856 69 17200506310040915625", "22907989 373 17628930215720689020", "2306618 200 17344362287247014168", "23419403 2 17690613719850101186", "23526113 38 15410034318114318910", "23559900 14 17413580654847401541", "298252 57 18202277022102351992", "394222 165 18337665296415822329", "4340502 62 18187653462541724113", "474 4 18336546014916750545", "5845 1 8195091385442955811", "633830 44 18409445847577463452", "7364860 26 17842556245394042453", "9981440 41 18272363235179077402", "9999458 23 17969224434536957562" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41795, 10, -2 }, { 613, 10, -2 }, { 288, 10, -2 }, { 173, 10, -2 }, { 59, 10, -2 }, { 104, 10, -2 }, { 0, 10, 0 }, { -712, 10, -2 }, { 1, 10, -2 }, { -19, 10, -2 }, { -1, 10, -2 }, { -2, 10, -2 }, { 81, 10, -2 }, { -46, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 925708, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2245, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "33", "1 -0.34", "10 -0.14", "11 -0.14", "12 1.02", "13 1.02", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.45", "33 0.45", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.53", "8 -0.53", "9 0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "1 7 donor", "1 8 donor", "6 10 14 16 18 20 22 rings", "6 11 15 17 19 21 23 rings" } } }, count { heavy-atom 23, 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 } } }