PC-Compounds ::= { { id { id cid 4567943 }, 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 }, element { br, f, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 13, 13, 14, 14, 16, 17, 17 }, aid2 { 16, 18, 11, 12, 15, 11, 15, 22, 12, 15, 23, 10, 11, 12, 10, 13, 14, 19, 16, 20, 17, 21, 18, 18, 24 }, order { single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -41062, 10, -4 }, { -49259, 10, -4 }, { 27797, 10, -4 }, { 2041, 10, -4 }, { 47938, 10, -4 }, { 37694, 10, -4 }, { 24997, 10, -4 }, { 13762, 10, -4 }, { -11118, 10, -4 }, { 2526, 10, -4 }, { 26792, 10, -4 }, { 12729, 10, -4 }, { -18283, 10, -4 }, { -16585, 10, -4 }, { 37608, 10, -4 }, { -31219, 10, -4 }, { -29521, 10, -4 }, { -36837, 10, -4 }, { 2879, 10, -4 }, { -13864, 10, -4 }, { -10989, 10, -4 }, { 46819, 10, -4 }, { 24758, 10, -4 }, { -33898, 10, -4 } }, y { { 7226, 10, -4 }, { 6578, 10, -4 }, { -24788, 10, -4 }, { 14654, 10, -4 }, { 16407, 10, -4 }, { -4102, 10, -4 }, { 15342, 10, -4 }, { -5816, 10, -4 }, { -792, 10, -3 }, { -13121, 10, -4 }, { -12683, 10, -4 }, { 8852, 10, -4 }, { -3612, 10, -4 }, { -7417, 10, -4 }, { 9692, 10, -4 }, { 1316, 10, -4 }, { -2487, 10, -4 }, { 1879, 10, -4 }, { -23885, 10, -4 }, { -4071, 10, -4 }, { -10788, 10, -4 }, { -8382, 10, -4 }, { 254, 10, -2 }, { -2048, 10, -4 } }, z { { -23055, 10, -4 }, { 6557, 10, -4 }, { -4047, 10, -4 }, { 3511, 10, -4 }, { 194, 10, -4 }, { -192, 10, -3 }, { 1805, 10, -4 }, { -3, 10, -2 }, { 1326, 10, -4 }, { -465, 10, -4 }, { -2279, 10, -4 }, { 1848, 10, -4 }, { -9738, 10, -4 }, { 1406, 10, -3 }, { 35, 10, -4 }, { -8028, 10, -4 }, { 1577, 10, -3 }, { 4726, 10, -4 }, { -1999, 10, -4 }, { -19667, 10, -4 }, { 22745, 10, -4 }, { -3227, 10, -4 }, { 3243, 10, -4 }, { 25699, 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 "0045B38700000001" }, { 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 { 485244, 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 { 40636, 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 { "11471102 20 18412827988784473702", "11543360 7 15123512566269052848", "12236239 1 17489872626687372275", "12403259 415 17894915079661706063", "13581323 91 15430034374546730803", "13760787 5 18272084968052495175", "15219456 202 18187085052666595250", "15375358 24 18186513315378813524", "15653759 3 17385728010374786625", "16945 1 18341617031627143674", "1813 80 17485103907530479166", "18186145 218 18041001687395765787", "19049666 15 17823414898926719243", "19784866 34 18270962466066150768", "19862831 5 16988846098373742561", "200 152 17775001293026332419", "20279233 1 18040718077698970362", "20645476 183 17417809573909639375", "20645477 56 17967536791710060331", "20645477 70 18340487777029531390", "20871999 31 15626219148202114413", "21639500 275 18271801345555096091", "231179 274 18186513324132310828", "23402539 116 16845854611128966565", "23402655 69 18273492368774508397", "23557571 272 17168152208310900647", "23559900 14 17168424836077441942", "23598291 2 17632294523616864119", "25 1 18411418436104691986", "2838139 119 18052821339423201505", "296302 2 18333449871850742584", "3082319 5 17418370311633019583", "474 4 18270684285055166616", "57096353 35 17346309418981126143", "602551 16 16515979171244515850", "633830 44 18129955476675899423", "77492 1 17418094295549400331", "8272917 22 18200884975920453934", "90316 7 14129050392455820775" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34153, 10, -2 }, { 895, 10, -2 }, { 167, 10, -2 }, { 139, 10, -2 }, { 69, 10, -2 }, { 1, 10, -1 }, { 24, 10, -2 }, { -324, 10, -2 }, { 73, 10, -2 }, { 129, 10, -2 }, { 23, 10, -2 }, { -179, 10, -2 }, { -8, 10, -2 }, { 175, 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 { 728648, 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 { 1923, 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 { "24", "1 -0.11", "10 -0.18", "11 0.62", "12 0.62", "13 -0.15", "14 -0.15", "15 0.69", "16 0.11", "17 -0.15", "18 0.19", "19 0.15", "2 -0.19", "20 0.15", "21 0.15", "22 0.37", "23 0.37", "24 0.15", "3 -0.57", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.49", "8 0.03", "9 0.03" } }, { 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 { 14, 10, -1 } }, { 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 { "8", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 6 7 8 11 12 15 rings", "6 9 13 14 16 17 18 rings" } } }, count { heavy-atom 18, 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 5 } } }