PC-Compounds ::= { { id { id cid 5280383 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23 }, aid2 { 4, 5, 11, 44, 11, 5, 6, 24, 8, 25, 7, 26, 27, 9, 28, 29, 10, 30, 11, 31, 32, 12, 33, 17, 34, 14, 15, 35, 36, 16, 37, 38, 18, 39, 40, 19, 41, 42, 20, 43, 21, 45, 46, 47, 48, 23, 49, 22, 50, 23, 51, 52, 53 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 8, bottom 4, below 25, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 5, lbottom 30, right 10, rtop 33, rbottom 12, parity opposite, type planar }, planar { left 12, ltop 10, lbottom 34, right 17, rtop 43, rbottom 20, parity opposite, type planar }, planar { left 18, ltop 15, lbottom 45, right 21, rtop 22, rbottom 50, parity same, type planar }, planar { left 20, ltop 17, lbottom 49, right 23, rtop 22, rbottom 53, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -40256, 10, -4 }, { -16972, 10, -4 }, { -25681, 10, -4 }, { -3608, 10, -3 }, { -29047, 10, -4 }, { -45793, 10, -4 }, { -39308, 10, -4 }, { -15207, 10, -4 }, { -30994, 10, -4 }, { -4179, 10, -4 }, { -24506, 10, -4 }, { 9202, 10, -4 }, { 25138, 10, -4 }, { 994, 10, -3 }, { 29621, 10, -4 }, { 4916, 10, -4 }, { 20178, 10, -4 }, { 44403, 10, -4 }, { -10141, 10, -4 }, { 3357, 10, -3 }, { 51395, 10, -4 }, { 45247, 10, -4 }, { 44555, 10, -4 }, { -3169, 10, -3 }, { -30893, 10, -4 }, { -52806, 10, -4 }, { -5183, 10, -3 }, { -32925, 10, -4 }, { -47174, 10, -4 }, { -1416, 10, -3 }, { -22893, 10, -4 }, { -37321, 10, -4 }, { -5228, 10, -4 }, { 10149, 10, -4 }, { 30013, 10, -4 }, { 28358, 10, -4 }, { 6894, 10, -4 }, { 5022, 10, -4 }, { 24204, 10, -4 }, { 26336, 10, -4 }, { 7804, 10, -4 }, { 985, 10, -3 }, { 18851, 10, -4 }, { -12694, 10, -4 }, { 49952, 10, -4 }, { -15333, 10, -4 }, { -13472, 10, -4 }, { -13058, 10, -4 }, { 34703, 10, -4 }, { 62143, 10, -4 }, { 35717, 10, -4 }, { 51605, 10, -4 }, { 54154, 10, -4 } }, y { { -26848, 10, -4 }, { 35601, 10, -4 }, { 29865, 10, -4 }, { -13176, 10, -4 }, { -24137, 10, -4 }, { -4296, 10, -4 }, { 7459, 10, -4 }, { -2752, 10, -3 }, { 1646, 10, -3 }, { -21191, 10, -4 }, { 27789, 10, -4 }, { -24903, 10, -4 }, { 12135, 10, -4 }, { 13097, 10, -4 }, { 17944, 10, -4 }, { 7551, 10, -4 }, { -18525, 10, -4 }, { 17853, 10, -4 }, { 8722, 10, -4 }, { -22244, 10, -4 }, { 8371, 10, -4 }, { -4148, 10, -4 }, { -15859, 10, -4 }, { -8835, 10, -4 }, { -24993, 10, -4 }, { -369, 10, -4 }, { -9987, 10, -4 }, { 3547, 10, -4 }, { 13373, 10, -4 }, { -35921, 10, -4 }, { 10702, 10, -4 }, { 20718, 10, -4 }, { -12803, 10, -4 }, { -33263, 10, -4 }, { 17682, 10, -4 }, { 1732, 10, -4 }, { 23602, 10, -4 }, { 7729, 10, -4 }, { 12931, 10, -4 }, { 28412, 10, -4 }, { -2987, 10, -4 }, { 12911, 10, -4 }, { -10255, 10, -4 }, { 42952, 10, -4 }, { 26381, 10, -4 }, { 253, 10, -3 }, { 19079, 10, -4 }, { 5285, 10, -4 }, { -30597, 10, -4 }, { 9593, 10, -4 }, { -1851, 10, -4 }, { -7289, 10, -4 }, { -19509, 10, -4 } }, z { { -4374, 10, -4 }, { 1236, 10, -4 }, { 21411, 10, -4 }, { -3326, 10, -4 }, { 4141, 10, -4 }, { 3477, 10, -4 }, { 10942, 10, -4 }, { 339, 10, -4 }, { 1788, 10, -4 }, { 4639, 10, -4 }, { 9415, 10, -4 }, { 605, 10, -4 }, { -13602, 10, -4 }, { -15242, 10, -4 }, { -139, 10, -4 }, { -28591, 10, -4 }, { 4949, 10, -4 }, { 2699, 10, -4 }, { -30382, 10, -4 }, { 91, 10, -3 }, { 9128, 10, -4 }, { 14715, 10, -4 }, { 5259, 10, -4 }, { -12183, 10, -4 }, { 14802, 10, -4 }, { -3985, 10, -4 }, { 10661, 10, -4 }, { 18967, 10, -4 }, { 15789, 10, -4 }, { -6494, 10, -4 }, { -2763, 10, -4 }, { -6068, 10, -4 }, { 11478, 10, -4 }, { -6288, 10, -4 }, { -21717, 10, -4 }, { -14585, 10, -4 }, { -14385, 10, -4 }, { -7044, 10, -4 }, { 7952, 10, -4 }, { 429, 10, -4 }, { -29494, 10, -4 }, { -36787, 10, -4 }, { 11827, 10, -4 }, { 6124, 10, -4 }, { -1167, 10, -4 }, { -23048, 10, -4 }, { -29208, 10, -4 }, { -40355, 10, -4 }, { -5947, 10, -4 }, { 10191, 10, -4 }, { 19529, 10, -4 }, { 23114, 10, -4 }, { 1628, 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 "0050927F00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 153392, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30505, 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 { "10670039 82 18339933700973850454", "10708813 3 18336271128366721640", "11513181 2 18201443562519925702", "12104220 1 18338505431238660000", "12166972 35 17825661424979689631", "12422481 6 18114167636715571826", "12467345 10 18411418405960721962", "12788726 201 18124331650756723348", "13583140 156 18271791390228008376", "14251764 3 16917069983792108866", "14251764 38 18413110533060342008", "144659 39 17489022652332699777", "15256400 18 18410856534213065746", "17818456 19 18410858797650488930", "20765182 5 18408885148355593208", "21673915 165 18409164420246176640", "338550 245 18335145271425688040", "3493558 16 18057326085184029946", "445580 44 17168413866392916334", "469060 322 17095521751566940382", "7064713 232 18265620892074714665" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 1027, 10, -2 }, { 423, 10, -2 }, { 201, 10, -2 }, { 407, 10, -2 }, { 27, 10, -2 }, { -169, 10, -2 }, { -31, 10, -2 }, { 445, 10, -2 }, { -228, 10, -2 }, { 97, 10, -2 }, { -3, 10, -1 }, { 162, 10, -2 }, { -151, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 87529, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2769, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 103, 123, 83, 62, 88, 110, 42, 45, 116, 47, 106, 154, 33, 149, 159, 130, 104, 117, 152, 82, 2, 85, 60, 34, 111, 15, 31, 163, 115, 68, 89, 138, 108, 144, 48, 169, 1, 131, 19, 58, 26, 127, 96, 22, 69, 55, 9, 124, 16, 70, 86, 118, 166, 32, 102, 24, 76, 126, 95, 121, 63, 84, 36, 153, 133, 74, 105, 61, 21, 20, 168, 146, 54, 37, 100, 97, 94, 73, 56, 109, 39, 129, 143, 99, 136, 107, 120, 46, 11, 93, 65, 122, 140, 79, 14, 38, 77, 80, 87, 139, 50, 150, 148, 91, 13, 59, 101, 57, 28, 49, 66, 90, 44, 132, 165, 128, 6, 64, 23, 156, 160, 145, 135, 12, 81, 142, 161, 78, 125, 25, 51, 7, 8, 141, 157, 18, 137, 30, 67, 134, 53, 151, 43, 27, 41, 164, 71, 119, 162, 158, 113, 75, 3, 155, 5, 167, 114, 17, 72, 35, 40, 170, 52, 112, 147, 98, 92, 29, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "10 -0.15", "11 0.66", "12 -0.15", "15 0.14", "17 -0.15", "18 -0.29", "2 -0.65", "20 -0.15", "21 -0.29", "22 0.28", "23 -0.29", "24 0.1", "25 0.1", "3 -0.57", "30 0.15", "33 0.15", "34 0.15", "4 -0.05", "43 0.15", "44 0.5", "45 0.15", "49 0.15", "5 0.09", "50 0.15", "53 0.15", "6 0.09", "8 -0.19", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 136, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 11 anion", "5 13 14 15 16 18 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }