PC-Compounds ::= { { id { id cid 12227269 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 21, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 19, 20, 45, 46, 47, 21, 48, 49 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 34, right 12, rtop 13, rbottom 38, parity same, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 42, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 18, rbottom 44, parity same, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 21, rbottom 48, 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 }, conformers { { x { { -8955, 10, -4 }, { 24055, 10, -4 }, { 2595, 10, -3 }, { 13443, 10, -4 }, { 16897, 10, -4 }, { 98, 10, -2 }, { 10706, 10, -4 }, { 1575, 10, -3 }, { 38243, 10, -4 }, { 17009, 10, -4 }, { 3956, 10, -4 }, { 6359, 10, -4 }, { -6732, 10, -4 }, { -13696, 10, -4 }, { -12908, 10, -4 }, { -25803, 10, -4 }, { -30845, 10, -4 }, { -24505, 10, -4 }, { -25713, 10, -4 }, { -17688, 10, -4 }, { -15322, 10, -4 }, { 3422, 10, -3 }, { 28794, 10, -4 }, { 15172, 10, -4 }, { 5111, 10, -4 }, { 16439, 10, -4 }, { -378, 10, -4 }, { 21499, 10, -4 }, { 6837, 10, -4 }, { 13443, 10, -4 }, { 44067, 10, -4 }, { 43775, 10, -4 }, { 37973, 10, -4 }, { 26146, 10, -4 }, { 8232, 10, -4 }, { -6645, 10, -4 }, { 7026, 10, -4 }, { 7396, 10, -4 }, { -18787, 10, -4 }, { -20958, 10, -4 }, { -6488, 10, -4 }, { -6872, 10, -4 }, { -31723, 10, -4 }, { -40489, 10, -4 }, { -36243, 10, -4 }, { -21478, 10, -4 }, { -20477, 10, -4 }, { -13393, 10, -4 }, { -2185, 10, -3 } }, y { { 939, 10, -3 }, { 7247, 10, -4 }, { 17992, 10, -4 }, { 19863, 10, -4 }, { -5334, 10, -4 }, { 6807, 10, -4 }, { -5474, 10, -4 }, { 1332, 10, -3 }, { 404, 10, -3 }, { -1693, 10, -3 }, { -17429, 10, -4 }, { -24921, 10, -4 }, { -23421, 10, -4 }, { -36013, 10, -4 }, { -11565, 10, -4 }, { -899, 10, -3 }, { 3411, 10, -4 }, { 15859, 10, -4 }, { 27843, 10, -4 }, { 17338, 10, -4 }, { 6967, 10, -4 }, { 15124, 10, -4 }, { 27602, 10, -4 }, { 27608, 10, -4 }, { 23399, 10, -4 }, { 5328, 10, -4 }, { 7786, 10, -4 }, { 21177, 10, -4 }, { 18137, 10, -4 }, { 5801, 10, -4 }, { -1618, 10, -4 }, { 13247, 10, -4 }, { -1731, 10, -4 }, { -19355, 10, -4 }, { -17913, 10, -4 }, { -16343, 10, -4 }, { -27267, 10, -4 }, { -33542, 10, -4 }, { -34882, 10, -4 }, { -39284, 10, -4 }, { -44165, 10, -4 }, { -2976, 10, -4 }, { -17331, 10, -4 }, { 4551, 10, -4 }, { 30554, 10, -4 }, { 25532, 10, -4 }, { 36658, 10, -4 }, { 27036, 10, -4 }, { -186, 10, -3 } }, z { { 29664, 10, -4 }, { 4046, 10, -4 }, { -7011, 10, -4 }, { -15409, 10, -4 }, { -141, 10, -3 }, { -22315, 10, -4 }, { -13482, 10, -4 }, { 15587, 10, -4 }, { 9351, 10, -4 }, { 7358, 10, -4 }, { -19804, 10, -4 }, { 9109, 10, -4 }, { 2746, 10, -4 }, { -1886, 10, -4 }, { 796, 10, -4 }, { -5368, 10, -4 }, { -6703, 10, -4 }, { -2377, 10, -4 }, { -11511, 10, -4 }, { 9154, 10, -4 }, { 19466, 10, -4 }, { -13657, 10, -4 }, { -2537, 10, -4 }, { -22973, 10, -4 }, { -9281, 10, -4 }, { -3093, 10, -3 }, { -26288, 10, -4 }, { 20652, 10, -4 }, { 11852, 10, -4 }, { 23167, 10, -4 }, { 1987, 10, -4 }, { 11572, 10, -4 }, { 18657, 10, -4 }, { 12669, 10, -4 }, { -29975, 10, -4 }, { -22083, 10, -4 }, { -16215, 10, -4 }, { 15663, 10, -4 }, { -11503, 10, -4 }, { 5632, 10, -4 }, { -3239, 10, -4 }, { 2874, 10, -4 }, { -8973, 10, -4 }, { -11605, 10, -4 }, { -12832, 10, -4 }, { -21346, 10, -4 }, { -766, 10, -3 }, { 11578, 10, -4 }, { 19387, 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 "00BA92C500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1148083, 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 { 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 { "10863032 1 18266159656898467640", "11370993 70 18193814016726589813", "11640471 11 18341896225654622761", "128993 33 17903682606498082917", "13009979 54 17825657022638074738", "13132413 78 18048877390554310462", "14713325 29 17254898324703624902", "14817 1 11516872491202178553", "15775835 57 18340770342906517801", "15852999 172 18272366443071384220", "16945 1 18266726042905100378", "17492 54 15981970605776613801", "17980427 23 16624866861570532522", "18981168 100 18122662463156143355", "20510252 161 17904769125939335762", "20600515 1 17259369063030180903", "21330990 113 17970618598576011286", "23419403 2 15965871414798995370", "23557571 272 17843135936945835126", "238 59 18117578257423636325", "2803657 2 16979564854620550369", "35225 105 18128240376059736444", "3797600 57 17845349125272217037", "5845 1 12253038505894197215", "6992083 37 18040426729014250924", "81228 2 17762092068865583955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4263, 10, -1 }, { 441, 10, -2 }, { 341, 10, -2 }, { 213, 10, -2 }, { 58, 10, -2 }, { 171, 10, -2 }, { -47, 10, -2 }, { -214, 10, -2 }, { -22, 10, -2 }, { -148, 10, -2 }, { 47, 10, -2 }, { 14, 10, -2 }, { -71, 10, -2 }, { -23, 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 { 870444, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2446, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 4, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.14", "21 0.5", "34 0.15", "38 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.06", "5 -0.14", "6 0.14", "7 -0.28" } }, { 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 { 58, 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 { "5", "1 1 acceptor", "1 14 hydrophobe", "1 19 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }