PC-Compounds ::= { { id { id cid 5566 }, 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 }, element { s, f, f, f, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 18, 19, 28, 28, 28, 8, 9, 10, 11, 12, 15, 14, 16, 17, 11, 29, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 14, 39, 40, 41, 42, 43, 44, 45, 18, 20, 19, 21, 23, 24, 22, 46, 26, 47, 25, 28, 25, 48, 27, 49, 50, 27, 51, 52 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, 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, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -9115, 10, -4 }, { -61881, 10, -4 }, { -52253, 10, -4 }, { -45897, 10, -4 }, { 25124, 10, -4 }, { 53697, 10, -4 }, { -3672, 10, -4 }, { 3088, 10, -3 }, { 33781, 10, -4 }, { 11631, 10, -4 }, { 45033, 10, -4 }, { 47939, 10, -4 }, { 2018, 10, -4 }, { 732, 10, -4 }, { 67182, 10, -4 }, { -16738, 10, -4 }, { 5223, 10, -4 }, { -20489, 10, -4 }, { 3647, 10, -4 }, { -26654, 10, -4 }, { 15781, 10, -4 }, { -39569, 10, -4 }, { -33484, 10, -4 }, { 12455, 10, -4 }, { -42978, 10, -4 }, { 24477, 10, -4 }, { 22832, 10, -4 }, { -49701, 10, -4 }, { 25081, 10, -4 }, { 31123, 10, -4 }, { 34209, 10, -4 }, { 29729, 10, -4 }, { 11723, 10, -4 }, { 7747, 10, -4 }, { 49106, 10, -4 }, { 44589, 10, -4 }, { 4768, 10, -3 }, { 54149, 10, -4 }, { 4759, 10, -4 }, { -7705, 10, -4 }, { -608, 10, -3 }, { 10416, 10, -4 }, { 73726, 10, -4 }, { 67294, 10, -4 }, { 71608, 10, -4 }, { -24661, 10, -4 }, { 17421, 10, -4 }, { -36351, 10, -4 }, { 11313, 10, -4 }, { -52941, 10, -4 }, { 32437, 10, -4 }, { 29554, 10, -4 } }, y { { -26737, 10, -4 }, { 1289, 10, -3 }, { 14078, 10, -4 }, { 27257, 10, -4 }, { 13371, 10, -4 }, { 17702, 10, -4 }, { -4324, 10, -4 }, { 24955, 10, -4 }, { 9237, 10, -4 }, { 1635, 10, -3 }, { 21841, 10, -4 }, { 613, 10, -3 }, { 19354, 10, -4 }, { 8131, 10, -4 }, { 14707, 10, -4 }, { -4566, 10, -4 }, { -15359, 10, -4 }, { -14391, 10, -4 }, { -26255, 10, -4 }, { 4714, 10, -4 }, { -16142, 10, -4 }, { 4403, 10, -4 }, { -14628, 10, -4 }, { -37207, 10, -4 }, { -5259, 10, -4 }, { -27074, 10, -4 }, { -37602, 10, -4 }, { 14426, 10, -4 }, { 27622, 10, -4 }, { 33762, 10, -4 }, { 17018, 10, -4 }, { 183, 10, -4 }, { 24922, 10, -4 }, { 7862, 10, -4 }, { 30876, 10, -4 }, { 14049, 10, -4 }, { -2666, 10, -4 }, { 3544, 10, -4 }, { 28635, 10, -4 }, { 21656, 10, -4 }, { 10993, 10, -4 }, { 7643, 10, -4 }, { 12063, 10, -4 }, { 6447, 10, -4 }, { 23514, 10, -4 }, { 12376, 10, -4 }, { -8699, 10, -4 }, { -22144, 10, -4 }, { -45574, 10, -4 }, { -5701, 10, -4 }, { -27374, 10, -4 }, { -46121, 10, -4 } }, z { { -14913, 10, -4 }, { -2607, 10, -4 }, { 16792, 10, -4 }, { 705, 10, -4 }, { -4724, 10, -4 }, { -3901, 10, -4 }, { 5932, 10, -4 }, { 2216, 10, -4 }, { -15837, 10, -4 }, { -9486, 10, -4 }, { 7205, 10, -4 }, { -10859, 10, -4 }, { 2055, 10, -4 }, { 12348, 10, -4 }, { 874, 10, -4 }, { 43, 10, -3 }, { 6304, 10, -4 }, { -8944, 10, -4 }, { -2489, 10, -4 }, { 4302, 10, -4 }, { 15648, 10, -4 }, { -103, 10, -3 }, { -14315, 10, -4 }, { -203, 10, -3 }, { -10373, 10, -4 }, { 16093, 10, -4 }, { 7223, 10, -4 }, { 338, 10, -3 }, { 11102, 10, -4 }, { -4343, 10, -4 }, { -23579, 10, -4 }, { -2052, 10, -3 }, { -16351, 10, -4 }, { -15244, 10, -4 }, { 11903, 10, -4 }, { 14938, 10, -4 }, { -428, 10, -3 }, { -19521, 10, -4 }, { 7195, 10, -4 }, { -2441, 10, -4 }, { 2045, 10, -3 }, { 17317, 10, -4 }, { -7506, 10, -4 }, { 8077, 10, -4 }, { 5658, 10, -4 }, { 11743, 10, -4 }, { 23364, 10, -4 }, { -21644, 10, -4 }, { -8894, 10, -4 }, { -14671, 10, -4 }, { 23477, 10, -4 }, { 7533, 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 "000015BE00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 787644, 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 { 35556, 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 { "10369192 42 17387156323097483460", "11578080 2 16444450309445985095", "12035759 4 18272377425281654578", "12156800 1 16341981448118581934", "12422481 6 17897137184024287472", "12644460 14 18335991861367315115", "12788726 201 17560526092521006097", "14251751 93 18267304429092432967", "144659 178 17048238125898634832", "14713325 29 18043536225059703435", "14790565 3 18412542115349866904", "14840074 17 17967805072921868532", "15664445 248 17983868778426461950", "17913733 40 18337692874448263963", "1813 80 17975410218225279955", "20511986 3 18131340921662076828", "21298829 104 18410569609598011768", "22393880 68 18201713002886709973", "23558518 356 17833269001413236716", "25147074 1 18272358764498248607", "3411729 13 18260833652749139617", "38695281 34 18411702088566764990", "404807 14 16336990528975848750", "4098825 35 11455886941746046187", "5265222 85 18191318263556833156", "5283173 99 18057604459320874944", "5385378 56 18337117773874339905", "57091435 65 18337391526330832823", "7226269 152 18130513023777039176", "79837 15 18116998990362495747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54331, 10, -2 }, { 1174, 10, -2 }, { 419, 10, -2 }, { 143, 10, -2 }, { 27, 10, -2 }, { 337, 10, -2 }, { -1, 10, -2 }, { -1131, 10, -2 }, { 79, 10, -2 }, { 194, 10, -2 }, { -55, 10, -2 }, { 9, 10, -2 }, { 47, 10, -2 }, { -201, 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 { 1151608, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3081, 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 "2012.02.08" }, value ivec { 3, 9, 29, 34, 24, 33, 30, 31, 15, 2, 21, 23, 1, 26, 19, 32, 18, 13, 27, 25, 6, 12, 4, 14, 7, 28, 22, 16, 11, 8, 17, 20, 5, 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 { "34", "1 -0.2", "10 0.27", "11 0.27", "12 0.27", "14 0.37", "15 0.27", "16 0.1", "17 0.1", "18 0.1", "19 0.1", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 1.16", "3 -0.34", "4 -0.34", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "6 -0.81", "7 -0.57", "8 0.27", "9 0.27" } }, { 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 { 66, 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 5 cation", "1 6 cation", "1 7 cation", "6 1 7 16 17 18 19 rings", "6 16 18 20 22 23 25 rings", "6 17 19 21 24 26 27 rings", "6 5 6 8 9 11 12 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 1 } } }