PC-Compounds ::= { { id { id cid 262404 }, 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, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 12, 12, 13, 13, 15, 16, 16, 17 }, aid2 { 15, 10, 11, 14, 10, 14, 21, 11, 14, 22, 9, 10, 11, 9, 12, 13, 18, 15, 19, 16, 20, 17, 17, 23, 24 }, order { single, double, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 444, 10, -2 }, { -24023, 10, -4 }, { 275, 10, -4 }, { -45541, 10, -4 }, { -34612, 10, -4 }, { -22634, 10, -4 }, { -10694, 10, -4 }, { 14183, 10, -4 }, { 762, 10, -4 }, { -23444, 10, -4 }, { -10177, 10, -4 }, { 21521, 10, -4 }, { 19268, 10, -4 }, { -35008, 10, -4 }, { 34247, 10, -4 }, { 31993, 10, -4 }, { 39483, 10, -4 }, { 787, 10, -4 }, { 17406, 10, -4 }, { 13534, 10, -4 }, { -43559, 10, -4 }, { -22747, 10, -4 }, { 36069, 10, -4 }, { 49381, 10, -4 } }, y { { 10306, 10, -4 }, { -24834, 10, -4 }, { 14785, 10, -4 }, { 15408, 10, -4 }, { -4621, 10, -4 }, { 14911, 10, -4 }, { -5737, 10, -4 }, { -7215, 10, -4 }, { -12687, 10, -4 }, { -12841, 10, -4 }, { 8791, 10, -4 }, { -2016, 10, -4 }, { -7355, 10, -4 }, { 9019, 10, -4 }, { 3166, 10, -4 }, { -2171, 10, -4 }, { 3089, 10, -4 }, { -23338, 10, -4 }, { -1977, 10, -4 }, { -11426, 10, -4 }, { -9073, 10, -4 }, { 24861, 10, -4 }, { -223, 10, -3 }, { 7091, 10, -4 } }, z { { 20743, 10, -4 }, { 5928, 10, -4 }, { -4846, 10, -4 }, { -25, 10, -3 }, { 2822, 10, -4 }, { -2488, 10, -4 }, { 585, 10, -4 }, { -1663, 10, -4 }, { 861, 10, -4 }, { 3381, 10, -4 }, { -2501, 10, -4 }, { 8892, 10, -4 }, { -14563, 10, -4 }, { 12, 10, -4 }, { 649, 10, -3 }, { -16964, 10, -4 }, { -6438, 10, -4 }, { 3071, 10, -4 }, { 18962, 10, -4 }, { -22849, 10, -4 }, { 4669, 10, -4 }, { -4556, 10, -4 }, { -27031, 10, -4 }, { -8482, 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 "0004010400000001" }, { 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 { 4827, 10, -2 } }, { 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 17603865641152760347", "10646746 165 18411700989292176264", "11132069 177 18408040710408657933", "11471102 20 16845575310070040552", "12173636 292 18264487295982181861", "12236239 1 17240768393443103126", "13214271 11 18271517697367125270", "13538477 17 17894635859120942974", "13764800 53 18409739434556900187", "14178342 30 18261106400289378283", "15219456 202 17989488537148095358", "15375358 24 18273491273452274824", "15669948 3 18260271875411759639", "16945 1 18334582330309809311", "18175812 5 18131354119975050214", "18186145 218 17917444119911803402", "19026448 4 17846785125965078766", "19050596 39 17530962492750629016", "200 152 15841554033097791502", "20279233 1 18131072623375900774", "20645477 70 16845580785889807398", "23402539 116 18410011048658107534", "23419403 2 17541623520617945701", "23557571 272 18341905133342935102", "23559900 14 18339370682274819454", "25 1 16271643503346088482", "474 4 16300094521813342236", "495365 180 17560508509067034394", "5104073 3 18338800014070040811", "573450 72 17895187835369671658", "633830 44 15266241257212965626", "7364860 26 18194682553777578058", "7615 1 17313664966049993830", "77492 1 17168145671703115030", "90316 7 17749658628243873500" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32822, 10, -2 }, { 837, 10, -2 }, { 171, 10, -2 }, { 138, 10, -2 }, { 4, 10, -1 }, { 4, 10, -2 }, { 3, 10, -2 }, { -331, 10, -2 }, { 13, 10, -1 }, { 83, 10, -2 }, { 27, 10, -2 }, { -153, 10, -2 }, { 4, 10, -2 }, { 198, 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 { 697062, 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 { 1858, 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 0.62", "11 0.62", "12 -0.15", "13 -0.15", "14 0.69", "15 0.11", "16 -0.15", "17 -0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.37", "22 0.37", "23 0.15", "24 0.15", "3 -0.57", "4 -0.57", "5 -0.49", "6 -0.49", "7 0.03", "8 0.03", "9 -0.18" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 5 6 7 10 11 14 rings", "6 8 12 13 15 16 17 rings" } } }, count { heavy-atom 17, 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 } } }