PC-Compounds ::= { { id { id cid 50873637 }, 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, 16, 17, 17, 18 }, aid2 { 16, 14, 11, 12, 15, 11, 15, 21, 12, 15, 22, 10, 11, 12, 10, 13, 14, 19, 16, 20, 17, 18, 18, 23, 24 }, order { single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, 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 { { -43012, 10, -4 }, { -12404, 10, -4 }, { 24627, 10, -4 }, { 567, 10, -4 }, { 4649, 10, -3 }, { 35392, 10, -4 }, { 2353, 10, -3 }, { 11412, 10, -4 }, { -13532, 10, -4 }, { -121, 10, -4 }, { 24137, 10, -4 }, { 11, 10, -1 }, { -20656, 10, -4 }, { -19127, 10, -4 }, { 35888, 10, -4 }, { -33374, 10, -4 }, { -31846, 10, -4 }, { -38971, 10, -4 }, { -227, 10, -4 }, { -1628, 10, -3 }, { 44326, 10, -4 }, { 23717, 10, -4 }, { -36198, 10, -4 }, { -48868, 10, -4 } }, y { { -20544, 10, -4 }, { 20412, 10, -4 }, { 191, 10, -2 }, { -12386, 10, -4 }, { -13919, 10, -4 }, { 253, 10, -3 }, { -12993, 10, -4 }, { 3971, 10, -4 }, { 5735, 10, -4 }, { 9852, 10, -4 }, { 9426, 10, -4 }, { -7767, 10, -4 }, { -3746, 10, -4 }, { 11286, 10, -4 }, { -8509, 10, -4 }, { -7676, 10, -4 }, { 7354, 10, -4 }, { -2124, 10, -4 }, { 18474, 10, -4 }, { -807, 10, -3 }, { 5926, 10, -4 }, { -21044, 10, -4 }, { 11676, 10, -4 }, { -508, 10, -3 } }, z { { -15928, 10, -4 }, { 15857, 10, -4 }, { -16716, 10, -4 }, { 9855, 10, -4 }, { 6788, 10, -4 }, { -4884, 10, -4 }, { 8211, 10, -4 }, { -3775, 10, -4 }, { -2818, 10, -4 }, { -7247, 10, -4 }, { -9176, 10, -4 }, { 533, 10, -3 }, { -10161, 10, -4 }, { 8692, 10, -4 }, { 36, 10, -2 }, { -5997, 10, -4 }, { 12857, 10, -4 }, { 5512, 10, -4 }, { -13879, 10, -4 }, { -19138, 10, -4 }, { -8341, 10, -4 }, { 14412, 10, -4 }, { 2182, 10, -3 }, { 8897, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0308452500000002" }, { 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 { 481356, 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 { "10062212 137 18411420596626112323", "11046707 91 18272925046918991135", "11578080 2 18196624441799876165", "11615757 297 18186524293288848322", "11725454 13 15795081177291032597", "12236239 1 18411421709117580893", "12633257 1 14619940673164898815", "13296908 3 16298110899377660725", "13538477 17 18201441350595332521", "13581323 91 17918273134319637006", "13583140 156 16700874017698302810", "15219456 202 16732988647542522437", "15375462 189 18340775943897033371", "15653759 3 16343704330908950923", "16945 1 17967816071589315101", "17349148 13 18333726914532331218", "17357779 13 17095235895844654182", "17862501 102 18412259519650572466", "1813 80 18117291259266897278", "18186145 218 18113907077839092430", "19422 9 18412829109528442527", "200 152 18333445443808071143", "20600515 1 17418381276975235729", "20645477 70 17530962514051463470", "21639500 275 17895764013922695380", "21650355 55 17774999094620327025", "22112679 90 18272095993502809465", "22646028 28 18411416224170349263", "23366157 5 17911791689927434161", "23402539 116 18272080587196480630", "23557571 272 16773807960636145032", "23559900 14 16916525656864713668", "3286 77 18201146737171017896", "474 4 18050004690768814676", "602551 16 17203325662645997111", "77492 1 18411990169308529173", "90316 7 18059864917699056065" } }, { 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 }, { 812, 10, -2 }, { 185, 10, -2 }, { 145, 10, -2 }, { 126, 10, -2 }, { 3, 10, -2 }, { 25, 10, -2 }, { 405, 10, -2 }, { 14, 10, -2 }, { -123, 10, -2 }, { -6, 10, -2 }, { 28, 10, -2 }, { -2, 10, -1 }, { -226, 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 { 728091, 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 { 1922, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 1 } } } } }, 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 0.19", "15 0.69", "16 0.11", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.19", "20 0.15", "21 0.37", "22 0.37", "23 0.15", "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 } } }