PC-Compounds ::= { { id { id cid 2785936 }, 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 }, element { cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 11, 8, 9, 10, 8, 10, 13, 9, 10, 14, 8, 9, 11, 12, 15, 16, 20, 21, 22, 23, 24, 25, 17, 26, 18, 27, 19, 28, 19, 29, 30 }, order { single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, 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, 25, 26, 27, 28, 29, 30 }, conformers { { x { { -74, 10, -2 }, { 16793, 10, -4 }, { -6489, 10, -4 }, { 40067, 10, -4 }, { 28597, 10, -4 }, { 16808, 10, -4 }, { 443, 10, -3 }, { 16976, 10, -4 }, { 4122, 10, -4 }, { 29277, 10, -4 }, { -7251, 10, -4 }, { -20217, 10, -4 }, { 41439, 10, -4 }, { 17181, 10, -4 }, { -26265, 10, -4 }, { -26231, 10, -4 }, { -38577, 10, -4 }, { -38544, 10, -4 }, { -44716, 10, -4 }, { 47256, 10, -4 }, { 40324, 10, -4 }, { 46916, 10, -4 }, { 7532, 10, -4 }, { 24735, 10, -4 }, { 20073, 10, -4 }, { -21593, 10, -4 }, { -21533, 10, -4 }, { -43383, 10, -4 }, { -43325, 10, -4 }, { -54302, 10, -4 } }, y { { -29233, 10, -4 }, { -25515, 10, -4 }, { 15689, 10, -4 }, { 14802, 10, -4 }, { -5384, 10, -4 }, { 15449, 10, -4 }, { -5337, 10, -4 }, { -13219, 10, -4 }, { 9469, 10, -4 }, { 8776, 10, -4 }, { -11942, 10, -4 }, { -5042, 10, -4 }, { -12347, 10, -4 }, { 30049, 10, -4 }, { -179, 10, -3 }, { -1874, 10, -4 }, { 4766, 10, -4 }, { 4681, 10, -4 }, { 8001, 10, -4 }, { -9153, 10, -4 }, { -23213, 10, -4 }, { -9479, 10, -4 }, { 34395, 10, -4 }, { 3335, 10, -3 }, { 33637, 10, -4 }, { -4251, 10, -4 }, { -4402, 10, -4 }, { 7353, 10, -4 }, { 7202, 10, -4 }, { 13106, 10, -4 } }, z { { -111, 10, -4 }, { -192, 10, -4 }, { 227, 10, -4 }, { 385, 10, -4 }, { 3, 10, -3 }, { -122, 10, -4 }, { -38, 10, -4 }, { -83, 10, -4 }, { 12, 10, -4 }, { 84, 10, -4 }, { -43, 10, -4 }, { 0, 10, 0 }, { 132, 10, -4 }, { -515, 10, -4 }, { -12061, 10, -4 }, { 121, 10, -2 }, { -1202, 10, -3 }, { 12139, 10, -4 }, { 78, 10, -4 }, { -8576, 10, -4 }, { -88, 10, -4 }, { 9168, 10, -4 }, { -3243, 10, -4 }, { -7716, 10, -4 }, { 9414, 10, -4 }, { -21561, 10, -4 }, { 2157, 10, -3 }, { -2141, 10, -3 }, { 21559, 10, -4 }, { 109, 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 "002A829000000001" }, { 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 { 682167, 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 { 25373, 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 { "10411042 1 17834395614084969639", "10967382 1 18410855443259593926", "10980938 120 18409165510814461266", "11132069 177 18410846681642341818", "11471102 20 18410008831937959292", "11543360 7 15625940996997418656", "11640471 11 17345210904191847755", "12236239 1 17775283842515019821", "12553582 1 18339362955481077310", "12654215 9 18333725797814154932", "13140716 1 18338233898604194618", "13583140 156 16733527425203730489", "13897977 150 18337952397488330247", "14178342 30 18051681437410290384", "14790565 3 18338532862841423156", "15099037 51 18410293584360040126", "15196674 1 18410856589831343078", "15219456 202 18186522107356190433", "15309172 13 18410295796241765203", "15536298 74 18272651246853393032", "15653759 3 17168146745476444641", "15848702 151 17702952404898059766", "16945 1 18410856564135268918", "1813 80 17626962880038768198", "18186145 218 18413111658093963815", "18219364 16 18334860549653823867", "19049666 15 17678171590841340151", "200 152 18131343081882673501", "20510252 161 17405429287244020929", "20645477 70 18410288082142846198", "20739085 24 18192735369986809832", "21267235 1 18340778039398319286", "21501502 16 18194401314802119958", "21639500 275 18411408519135871503", "22094290 62 18411701023346076480", "23184049 59 18410578378918819219", "2334 1 17906452478225350742", "23402539 116 18272080544574024238", "23493267 7 17240761735901045905", "23557571 272 13830127270372096459", "23559900 14 18271532013585509812", "238 59 17829844903292671925", "25 1 18408601469934007159", "2748010 2 18122349240050167038", "335352 9 18410855430512030910", "34934 24 18338228362755249178", "350125 39 18049449441353339403", "474 4 18412825819551884097", "5104073 3 18410291445181380410", "633830 44 18201731625743482317", "74978 22 18340206413505140215", "77492 1 17703786982032359047", "7832392 63 18340486780839406302", "81228 2 16535646861902011419", "8272917 22 18269841917693827271", "84936 182 17987510588438826521", "9981440 41 17123922377419923392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36531, 10, -2 }, { 749, 10, -2 }, { 264, 10, -2 }, { 92, 10, -2 }, { 122, 10, -2 }, { 25, 10, -2 }, { 0, 10, 0 }, { -172, 10, -2 }, { 5, 10, -2 }, { -201, 10, -2 }, { -3, 10, -2 }, { 107, 10, -2 }, { -4, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 783125, 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 { 2023, 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 } } } } }, 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 -0.14", "10 0.69", "11 0.11", "12 0.03", "13 0.3", "14 0.3", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.57", "5 -0.42", "6 -0.42", "7 0.03", "8 0.62", "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 { 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 12 15 16 17 18 19 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 19, 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 1 } } }