PC-Compounds ::= { { id { id cid 5311 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 12, 13, 5, 39, 12, 14, 32, 13, 33, 7, 8, 20, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 12, 28, 29, 13, 30, 31, 15, 16, 17, 34, 18, 35, 19, 36, 19, 37, 38 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -22524, 10, -4 }, { 73266, 10, -4 }, { 83998, 10, -4 }, { -32169, 10, -4 }, { 71866, 10, -4 }, { 17044, 10, -4 }, { 28927, 10, -4 }, { 3741, 10, -4 }, { 42232, 10, -4 }, { -8308, 10, -4 }, { 54289, 10, -4 }, { -21709, 10, -4 }, { 67464, 10, -4 }, { -46027, 10, -4 }, { -55206, 10, -4 }, { -50508, 10, -4 }, { -68865, 10, -4 }, { -64166, 10, -4 }, { -73345, 10, -4 }, { 17459, 10, -4 }, { 1766, 10, -3 }, { 2843, 10, -3 }, { 28393, 10, -4 }, { 303, 10, -3 }, { 3477, 10, -4 }, { 4286, 10, -3 }, { 42614, 10, -4 }, { -8414, 10, -4 }, { -7458, 10, -4 }, { 54267, 10, -4 }, { 53719, 10, -4 }, { -29751, 10, -4 }, { 67867, 10, -4 }, { -51849, 10, -4 }, { -44031, 10, -4 }, { -76013, 10, -4 }, { -6767, 10, -3 }, { -8398, 10, -3 }, { 807, 10, -2 } }, y { { 14364, 10, -4 }, { -167, 10, -4 }, { -10588, 10, -4 }, { -6674, 10, -4 }, { -3582, 10, -4 }, { -2605, 10, -4 }, { 6907, 10, -4 }, { 4835, 10, -4 }, { -58, 10, -3 }, { -4488, 10, -4 }, { 8618, 10, -4 }, { 2427, 10, -4 }, { 1213, 10, -4 }, { -4123, 10, -4 }, { -14514, 10, -4 }, { 8778, 10, -4 }, { -12005, 10, -4 }, { 11287, 10, -4 }, { 895, 10, -4 }, { -7424, 10, -4 }, { -10554, 10, -4 }, { 14764, 10, -4 }, { 11846, 10, -4 }, { 12718, 10, -4 }, { 9864, 10, -4 }, { -5453, 10, -4 }, { -8611, 10, -4 }, { -9078, 10, -4 }, { -12557, 10, -4 }, { 16492, 10, -4 }, { 13663, 10, -4 }, { -16329, 10, -4 }, { -16, 10, -2 }, { -24613, 10, -4 }, { 17332, 10, -4 }, { -20095, 10, -4 }, { 21329, 10, -4 }, { 285, 10, -3 }, { -19715, 10, -4 } }, z { { 2228, 10, -4 }, { -1248, 10, -3 }, { 10099, 10, -4 }, { -1723, 10, -4 }, { 10343, 10, -4 }, { -296, 10, -3 }, { -1359, 10, -4 }, { -1447, 10, -4 }, { -2561, 10, -4 }, { -2654, 10, -4 }, { -704, 10, -4 }, { -47, 10, -3 }, { -1731, 10, -4 }, { -403, 10, -4 }, { -1936, 10, -4 }, { 2438, 10, -4 }, { -632, 10, -4 }, { 3743, 10, -4 }, { 2209, 10, -4 }, { -12802, 10, -4 }, { 4573, 10, -4 }, { -8994, 10, -4 }, { 8419, 10, -4 }, { -9046, 10, -4 }, { 8302, 10, -4 }, { -12372, 10, -4 }, { 4907, 10, -4 }, { -12615, 10, -4 }, { 473, 10, -3 }, { -8335, 10, -4 }, { 9019, 10, -4 }, { -3853, 10, -4 }, { 19443, 10, -4 }, { -4149, 10, -4 }, { 3739, 10, -4 }, { -1826, 10, -4 }, { 595, 10, -3 }, { 3224, 10, -4 }, { 9521, 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 "000014BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 358433, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 10, -2 } }, { 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 17846775239620172600", "10299344 5 18113900463911294186", "11315181 36 10664101160716122183", "11524674 6 16845855715384066023", "11719270 70 17989209235689087990", "12091667 2 17022620880156611949", "12166972 35 18113338635029539236", "125118 31 17132116849146690600", "13073987 5 16988291867588956506", "13533116 47 17603576405570845706", "13885169 127 18343022159789386857", "14251764 18 18333168371004176730", "14251764 46 17632296779007190646", "14729087 3 17060340699941314097", "14933364 13 18272653462803609009", "15419008 47 17275099514275868568", "15716309 27 18113899372630826999", "17093844 174 17489586762718217867", "20281389 69 18335137609525993220", "20621476 8 17821726122312813181", "20735858 18 18060699494484975102", "21315763 28 18409166645012966045", "22224240 67 15770056137992002740", "23035841 295 18334294279363635027", "23521765 1 18341896298478948308", "23559900 14 18130783495511260985", "246663 6 16443345356463571826", "28498 318 17676482827001884374", "33532 11 17895187776063322386", "33684 2 18410292505895610463", "4073 2 18187932853720928442", "4325135 7 18407760339623502103", "57583515 80 18333454257265520545", "59755656 520 17894627093251525731", "67123 10 18410012152981647412", "8209 1 18410576192812211645" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36344, 10, -2 }, { 2706, 10, -2 }, { 117, 10, -2 }, { 78, 10, -2 }, { 2877, 10, -2 }, { 1, 10, -2 }, { -2, 10, -2 }, { 409, 10, -2 }, { -332, 10, -2 }, { -142, 10, -2 }, { -7, 10, -2 }, { 112, 10, -2 }, { 7, 10, -2 }, { -83, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 722945, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2139, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 78, 26, 28, 126, 104, 45, 22, 117, 114, 33, 107, 4, 27, 39, 138, 79, 5, 2, 16, 134, 6, 69, 85, 140, 40, 121, 103, 127, 65, 128, 135, 29, 76, 95, 18, 23, 25, 139, 90, 19, 57, 109, 89, 31, 60, 15, 115, 106, 42, 74, 88, 112, 99, 133, 9, 41, 142, 143, 132, 51, 129, 96, 53, 124, 24, 50, 87, 75, 136, 70, 73, 14, 10, 122, 108, 111, 91, 110, 3, 94, 63, 61, 118, 83, 123, 44, 37, 32, 62, 81, 30, 7, 36, 34, 119, 38, 54, 105, 13, 48, 92, 93, 98, 77, 66, 130, 141, 8, 82, 97, 47, 21, 17, 52, 20, 125, 56, 101, 131, 59, 49, 120, 137, 80, 113, 86, 35, 11, 100, 43, 71, 68, 46, 116, 58, 144, 64, 67, 102, 72, 55, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "10 0.06", "11 0.06", "12 0.57", "13 0.57", "14 0.12", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "3 -0.44", "32 0.37", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.55", "5 -0.39" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 donor", "3 6 8 10 hydrophobe", "3 7 9 11 hydrophobe", "6 14 15 16 17 18 19 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 6 } } }