PC-Compounds ::= { { id { id cid 71486672 }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, element { s, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 2, 3, 8, 9, 15, 19, 10, 15, 31, 19, 22, 39, 10, 12, 11, 16, 13, 15, 18, 17, 29, 14, 30, 17, 19, 20, 32, 33, 21, 34, 21, 35, 36, 23, 37, 38, 24, 25, 26, 40, 27, 41, 28, 42, 28, 43, 44 }, order { double, double, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -34066, 10, -4 }, { -35503, 10, -4 }, { -40226, 10, -4 }, { -38992, 10, -4 }, { 28317, 10, -4 }, { -20466, 10, -4 }, { 33493, 10, -4 }, { -16842, 10, -4 }, { -39921, 10, -4 }, { -12366, 10, -4 }, { -38474, 10, -4 }, { -7837, 10, -4 }, { 1339, 10, -4 }, { 10362, 10, -4 }, { -32821, 10, -4 }, { -45924, 10, -4 }, { 5774, 10, -4 }, { -43252, 10, -4 }, { 24534, 10, -4 }, { -50545, 10, -4 }, { -49207, 10, -4 }, { 47857, 10, -4 }, { 53699, 10, -4 }, { 55104, 10, -4 }, { 57722, 10, -4 }, { 60531, 10, -4 }, { 63151, 10, -4 }, { 64556, 10, -4 }, { -11189, 10, -4 }, { 5004, 10, -4 }, { -16241, 10, -4 }, { -4713, 10, -3 }, { 12364, 10, -4 }, { -42358, 10, -4 }, { -55201, 10, -4 }, { -52822, 10, -4 }, { 50435, 10, -4 }, { 51995, 10, -4 }, { 30038, 10, -4 }, { 52048, 10, -4 }, { 56663, 10, -4 }, { 61632, 10, -4 }, { 6628, 10, -3 }, { 68784, 10, -4 } }, y { { -13808, 10, -4 }, { -19019, 10, -4 }, { -2068, 10, -3 }, { 9055, 10, -4 }, { -13128, 10, -4 }, { -169, 10, -4 }, { -14009, 10, -4 }, { -12427, 10, -4 }, { 2706, 10, -4 }, { -637, 10, -3 }, { 10597, 10, -4 }, { -18467, 10, -4 }, { -7085, 10, -4 }, { -1307, 10, -3 }, { 5991, 10, -4 }, { 7799, 10, -4 }, { -18676, 10, -4 }, { 23795, 10, -4 }, { -13471, 10, -4 }, { 20948, 10, -4 }, { 2895, 10, -3 }, { -14219, 10, -4 }, { -389, 10, -4 }, { 648, 10, -3 }, { 559, 10, -3 }, { 19329, 10, -4 }, { 18439, 10, -4 }, { 25308, 10, -4 }, { -23323, 10, -4 }, { -2657, 10, -4 }, { 302, 10, -4 }, { 1771, 10, -4 }, { -23746, 10, -4 }, { 30256, 10, -4 }, { 24938, 10, -4 }, { 3919, 10, -3 }, { -19536, 10, -4 }, { -20066, 10, -4 }, { -135, 10, -2 }, { 1938, 10, -4 }, { 35, 10, -3 }, { 24675, 10, -4 }, { 23098, 10, -4 }, { 35312, 10, -4 } }, z { { 6492, 10, -4 }, { 19956, 10, -4 }, { -4692, 10, -4 }, { -27909, 10, -4 }, { -17933, 10, -4 }, { -1839, 10, -3 }, { 4653, 10, -4 }, { 3105, 10, -4 }, { 6553, 10, -4 }, { -8657, 10, -4 }, { -482, 10, -3 }, { 11969, 10, -4 }, { -11659, 10, -4 }, { -2852, 10, -4 }, { -17673, 10, -4 }, { 18109, 10, -4 }, { 9011, 10, -4 }, { -4521, 10, -4 }, { -609, 10, -3 }, { 18303, 10, -4 }, { 6999, 10, -4 }, { 3075, 10, -4 }, { 2946, 10, -4 }, { -9113, 10, -4 }, { 14887, 10, -4 }, { -9231, 10, -4 }, { 14771, 10, -4 }, { 2711, 10, -4 }, { 21085, 10, -4 }, { -20912, 10, -4 }, { -27642, 10, -4 }, { 27059, 10, -4 }, { 15997, 10, -4 }, { -13227, 10, -4 }, { 27266, 10, -4 }, { 7125, 10, -4 }, { -616, 10, -3 }, { 11369, 10, -4 }, { 14178, 10, -4 }, { -18498, 10, -4 }, { 24349, 10, -4 }, { -18621, 10, -4 }, { 2407, 10, -3 }, { 2621, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0442CCD000000001" }, { 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 { 841663, 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 { 50778, 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 { "10 15 17095245813029648316", "10319926 262 15647332970778690190", "10554248 39 16916793916490662062", "10692045 39 18041834014205099722", "11101153 10 18196933486102204517", "11393246 34 8718833080429737136", "11796584 16 8502389814687852498", "12422481 6 16732978687740385278", "1361 4 8430013366362392776", "13690498 29 15338252693126815741", "13782708 43 8646768885374994208", "14211702 104 7997966865060303768", "14251751 18 8214144040957033040", "14739800 52 18337386024635865824", "14848178 5 11025793206843072536", "14951699 99 18114473348551599036", "15183329 4 18409726292405874128", "15575132 122 17632582673294460400", "15950262 2 17842570548279366625", "17857418 61 11025801998424921052", "17870717 6 12967126112404901791", "17913733 40 17895191039447092162", "18393751 57 18336273336781888667", "19377110 9 16154003425353277582", "20567600 247 8574713490645379128", "20691028 202 18339645525405819825", "21033648 29 18409731790269617010", "21599406 157 15123508142542973908", "22393880 68 15051435107585491710", "22849339 104 14620214369860677053", "23559900 14 18188492355417335406", "23569914 2 17909225231914215760", "25122255 55 8070025558282714432", "2748736 6 18342166787599709792", "2838139 119 18130781240321095040", "3089732 80 8935000382587484544", "3680242 22 17895187797569605592", "392239 28 17821723940627857604", "4258327 124 17846213324891578277", "44062 13 9943536201824654146", "474113 269 13840267018148368465", "5104073 3 17967810535983379482", "5364581 5 18114751545693172928", "57724786 102 18341333288981813506", "6034566 193 17775287183298223046", "6608658 132 16630535003141811968", "7237137 82 15697707173446495471", "7918774 8 11241961573851691560", "7970288 3 10809879884110342032" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54664, 10, -2 }, { 1715, 10, -2 }, { 289, 10, -2 }, { 197, 10, -2 }, { 2213, 10, -2 }, { 122, 10, -2 }, { -44, 10, -2 }, { 1363, 10, -2 }, { 369, 10, -2 }, { -74, 10, -2 }, { 73, 10, -2 }, { -167, 10, -2 }, { 27, 10, -2 }, { 33, 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 { 1197928, 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 { 2929, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 12, 11, 6, 8, 16, 20, 19, 2, 13, 7, 17, 14, 3, 5, 18, 15, 4, 10, 9 } } } } }, 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 { "42", "1 1.32", "10 0.12", "11 0.09", "12 -0.15", "13 -0.15", "14 0.09", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.54", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.44", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.55", "7 -0.73", "8 -0.01", "9 -0.01" } }, { 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 { 42, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 23 24 25 26 27 28 rings", "6 8 10 12 13 14 17 rings", "6 9 11 16 18 20 21 rings", "7 1 6 8 9 10 11 15 rings" } } }, count { heavy-atom 28, 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 4 } } }