PC-Compounds ::= { { id { id cid 2288312 }, 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 }, element { cl, cl, o, o, o, n, n, 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, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 12, 12, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21 }, aid2 { 15, 20, 9, 11, 13, 9, 10, 11, 11, 13, 25, 9, 12, 13, 17, 22, 23, 14, 24, 15, 16, 18, 19, 26, 21, 27, 20, 28, 20, 29, 30, 31 }, order { single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 13, right 12, rtop 14, rbottom 24, parity same, type planar } }, 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 }, conformers { { x { { 16785, 10, -4 }, { 56156, 10, -4 }, { 126, 10, -4 }, { -45708, 10, -4 }, { -16765, 10, -4 }, { -22859, 10, -4 }, { -30868, 10, -4 }, { -723, 10, -3 }, { -9343, 10, -4 }, { -25442, 10, -4 }, { -33961, 10, -4 }, { 5313, 10, -4 }, { -18399, 10, -4 }, { 17581, 10, -4 }, { 23697, 10, -4 }, { 23651, 10, -4 }, { -26585, 10, -4 }, { 3558, 10, -3 }, { 35532, 10, -4 }, { 41497, 10, -4 }, { -18759, 10, -4 }, { -34831, 10, -4 }, { -1748, 10, -3 }, { 7022, 10, -4 }, { -38818, 10, -4 }, { 1917, 10, -3 }, { -34372, 10, -4 }, { 40252, 10, -4 }, { 40031, 10, -4 }, { -2014, 10, -3 }, { -1089, 10, -3 } }, y { { 3418, 10, -4 }, { -13825, 10, -4 }, { -9929, 10, -4 }, { -896, 10, -4 }, { 33575, 10, -4 }, { -5957, 10, -4 }, { 15928, 10, -4 }, { 1214, 10, -3 }, { -2229, 10, -4 }, { -19998, 10, -4 }, { 2645, 10, -4 }, { 16681, 10, -4 }, { 21702, 10, -4 }, { 9237, 10, -4 }, { 2792, 10, -4 }, { 8392, 10, -4 }, { -2762, 10, -3 }, { -4309, 10, -4 }, { 1291, 10, -4 }, { -506, 10, -3 }, { -3798, 10, -3 }, { -20941, 10, -4 }, { -23984, 10, -4 }, { 27184, 10, -4 }, { 22176, 10, -4 }, { 13269, 10, -4 }, { -24657, 10, -4 }, { -9274, 10, -4 }, { 788, 10, -4 }, { -43182, 10, -4 }, { -41426, 10, -4 } }, z { { 26525, 10, -4 }, { -5765, 10, -4 }, { -506, 10, -3 }, { -455, 10, -3 }, { 4037, 10, -4 }, { -4602, 10, -4 }, { -291, 10, -4 }, { -329, 10, -4 }, { -3519, 10, -4 }, { -7637, 10, -4 }, { -3248, 10, -4 }, { 104, 10, -3 }, { 1394, 10, -4 }, { -191, 10, -4 }, { 10687, 10, -4 }, { -12815, 10, -4 }, { 5145, 10, -4 }, { 8972, 10, -4 }, { -14531, 10, -4 }, { -3638, 10, -4 }, { 8373, 10, -4 }, { -13204, 10, -4 }, { -14029, 10, -4 }, { 3366, 10, -4 }, { 748, 10, -4 }, { -2145, 10, -3 }, { 12131, 10, -4 }, { 17452, 10, -4 }, { -24414, 10, -4 }, { 17788, 10, -4 }, { 1756, 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 "0022EAB800000001" }, { 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 { 518125, 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 { 35522, 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 18060414711950825862", "10616163 171 18410015433651392102", "11582403 64 15756748611275383360", "12236239 1 17967817102993532388", "12363563 72 18198620141055124863", "12553582 1 18336539512494227579", "12714826 92 17988097659196957494", "13140716 1 18269278026873581785", "13538477 17 18260544549878869164", "13583140 156 13686301274722825719", "13911987 19 14924812025091166846", "14022347 108 18410006667633222753", "14115302 16 18261110794066938597", "14251757 5 18334298677420858175", "15042514 8 18410019853362188847", "16752209 62 18263908987173150549", "16945 1 18412261727269238661", "17804303 29 18273211976135006312", "19049666 15 17416968322675716384", "19862831 5 17676486163864295908", "20600515 1 18193531540906682441", "20645476 183 17968093093101606285", "20681677 155 18408603639129803592", "21634736 98 18041846232838053228", "23175994 123 16702303413005770320", "23184049 29 18266733760892779009", "23402539 116 18201430360058924197", "23557571 272 18268136733730065144", "23559900 14 18341327873065061044", "238 59 15068886608013359106", "2748010 2 18055062422738932693", "3084891 72 18411695466133279191", "3286 77 16702014305434461129", "474 4 17532102768515106588", "559249 180 18193275196337183598", "568465 68 17346885550521429726", "59755656 215 18270112414808054311", "602551 16 18340762659594842000", "633830 44 16443355286274960148", "77492 1 17895195459348299268", "81228 2 18272086106672827513", "8809292 202 18411138069287637495", "9709674 26 18269829968651600548" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40834, 10, -2 }, { 843, 10, -2 }, { 314, 10, -2 }, { 142, 10, -2 }, { 571, 10, -2 }, { 148, 10, -2 }, { -84, 10, -2 }, { 341, 10, -2 }, { 2, 10, 0 }, { -38, 10, -1 }, { -65, 10, -2 }, { 127, 10, -2 }, { 3, 10, -2 }, { 32, 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 { 856624, 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 { 231, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 1, 3, 5, 7, 6, 8, 2, 4 } } } } }, 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 { "29", "1 -0.18", "10 0.44", "11 0.69", "12 -0.18", "13 0.62", "14 0.03", "15 0.18", "16 -0.15", "17 -0.29", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.18", "21 -0.3", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 -0.57", "6 -0.42", "7 -0.49", "8 0.03", "9 0.62" } }, { 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 { 34, 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 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 14 15 16 18 19 20 rings", "6 6 7 8 9 11 13 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }