PC-Compounds ::= { { id { id cid 2797138 }, 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 { cl, 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, 14, 16, 16, 17, 17, 18 }, aid2 { 13, 14, 11, 12, 15, 11, 15, 20, 12, 15, 21, 10, 11, 12, 10, 13, 14, 19, 16, 17, 18, 22, 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 { { 15346, 10, -4 }, { 14812, 10, -4 }, { -21991, 10, -4 }, { 397, 10, -4 }, { -45581, 10, -4 }, { -33621, 10, -4 }, { -22585, 10, -4 }, { -9579, 10, -4 }, { 15441, 10, -4 }, { 2256, 10, -4 }, { -22011, 10, -4 }, { -9787, 10, -4 }, { 2204, 10, -3 }, { 21112, 10, -4 }, { -347, 10, -2 }, { 34531, 10, -4 }, { 33605, 10, -4 }, { 40313, 10, -4 }, { 281, 10, -3 }, { -42372, 10, -4 }, { -23195, 10, -4 }, { 39897, 10, -4 }, { 38104, 10, -4 }, { 50038, 10, -4 } }, y { { -13365, 10, -4 }, { 2569, 10, -4 }, { -24385, 10, -4 }, { 15853, 10, -4 }, { 13401, 10, -4 }, { -5389, 10, -4 }, { 14448, 10, -4 }, { -4879, 10, -4 }, { -4658, 10, -4 }, { -10888, 10, -4 }, { -12656, 10, -4 }, { 9315, 10, -4 }, { -5284, 10, -4 }, { 1914, 10, -4 }, { 7879, 10, -4 }, { 769, 10, -4 }, { 7965, 10, -4 }, { 7392, 10, -4 }, { -21267, 10, -4 }, { -10327, 10, -4 }, { 24139, 10, -4 }, { 419, 10, -4 }, { 13123, 10, -4 }, { 12105, 10, -4 } }, z { { -24468, 10, -4 }, { 24146, 10, -4 }, { 7594, 10, -4 }, { -4887, 10, -4 }, { -4085, 10, -4 }, { 1742, 10, -4 }, { -4409, 10, -4 }, { 1559, 10, -4 }, { 1477, 10, -4 }, { 3416, 10, -4 }, { 3977, 10, -4 }, { -2837, 10, -4 }, { -10723, 10, -4 }, { 12322, 10, -4 }, { -237, 10, -3 }, { -12109, 10, -4 }, { 10935, 10, -4 }, { -128, 10, -3 }, { 6631, 10, -4 }, { 3275, 10, -4 }, { -7414, 10, -4 }, { -21557, 10, -4 }, { 19367, 10, -4 }, { -2358, 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 "002AAE5200000001" }, { 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 { 495337, 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 { 35562, 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 { "10366900 7 17846779598305304041", "10498660 4 18335700524982389677", "107287 299 17846782909914818078", "11031198 65 17489584558867374940", "11132069 177 18333449850170346701", "11471102 20 17060621096896875440", "11543360 7 16773500128035826565", "11615757 297 15697999647565503565", "11640471 11 17022916643703487660", "12236239 1 17095242531853825998", "12730499 353 17775568637248528767", "13538477 17 17675925408386013699", "13764800 53 18334862705690470393", "13965767 371 16955625226419690364", "15219456 202 18202849854975994582", "15375358 24 18342457036698318117", "15669948 3 18114457946218594395", "15775835 57 17458067066525804308", "16945 1 18333167271645315369", "18175812 5 18273215330688730222", "18186145 218 18130795520638785825", "18219364 16 17346037886943610090", "200 152 16128657422715863215", "20279233 1 18202003226474458142", "20645477 70 17275111591554670502", "22802520 49 18128552478453392694", "22892500 29 17132108044030943576", "23402539 116 18408317813636091302", "23493267 7 18334860527989323794", "23526113 38 17916595219430492358", "23557571 272 18339093681989412126", "23559900 14 18409454657272786462", "238 59 17346306064442778757", "25 1 17203613696406630670", "3060560 45 16917060058318061868", "3472631 163 18186804698813850365", "474 4 14619360105476896570", "495365 180 17417515935047365403", "7364860 26 18191580848676486474", "77492 1 17022901289422439234", "8272917 22 16199605588389433367" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33746, 10, -2 }, { 694, 10, -2 }, { 17, 10, -1 }, { 156, 10, -2 }, { 269, 10, -2 }, { 75, 10, -2 }, { 34, 10, -2 }, { -14, 10, -1 }, { -165, 10, -2 }, { -102, 10, -2 }, { -9, 10, -2 }, { 65, 10, -2 }, { 6, 10, -2 }, { 158, 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 { 72743, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1852, 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 -0.18", "10 -0.18", "11 0.62", "12 0.62", "13 0.18", "14 0.19", "15 0.69", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.19", "20 0.37", "21 0.37", "22 0.15", "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 { "7", "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 } } }