PC-Compounds ::= { { id { id cid 497266 }, 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 }, element { o, o, o, o, o, o, o, o, n, n, 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, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 17, 33, 18, 34, 17, 18, 19, 35, 20, 36, 19, 20, 11, 13, 27, 12, 14, 28, 12, 21, 22, 23, 24, 15, 17, 25, 16, 18, 26, 19, 29, 30, 20, 31, 32 }, order { single, single, single, single, double, double, single, single, single, single, 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 } }, stereo { tetrahedral { center 13, above 9, top 15, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 16, bottom 18, below 26, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 40307, 10, -4 }, { -40338, 10, -4 }, { 29359, 10, -4 }, { -29339, 10, -4 }, { 62821, 10, -4 }, { -62788, 10, -4 }, { 55706, 10, -4 }, { -5573, 10, -3 }, { 17497, 10, -4 }, { -17535, 10, -4 }, { 6773, 10, -4 }, { -678, 10, -3 }, { 30556, 10, -4 }, { -30549, 10, -4 }, { 41238, 10, -4 }, { -41206, 10, -4 }, { 33215, 10, -4 }, { -33216, 10, -4 }, { 53743, 10, -4 }, { -53733, 10, -4 }, { 7429, 10, -4 }, { 7506, 10, -4 }, { -7509, 10, -4 }, { -7477, 10, -4 }, { 30186, 10, -4 }, { -30228, 10, -4 }, { 16545, 10, -4 }, { -1655, 10, -3 }, { 44055, 10, -4 }, { 37444, 10, -4 }, { -44002, 10, -4 }, { -37405, 10, -4 }, { 41904, 10, -4 }, { -4194, 10, -3 }, { 71072, 10, -4 }, { -71053, 10, -4 } }, y { { 13672, 10, -4 }, { 13717, 10, -4 }, { 22862, 10, -4 }, { 22851, 10, -4 }, { -16001, 10, -4 }, { -16028, 10, -4 }, { -10949, 10, -4 }, { -10916, 10, -4 }, { -1489, 10, -4 }, { -1518, 10, -4 }, { -1397, 10, -4 }, { -1431, 10, -4 }, { -1444, 10, -4 }, { -1449, 10, -4 }, { -6821, 10, -4 }, { -6852, 10, -4 }, { 12933, 10, -4 }, { 12941, 10, -4 }, { -11338, 10, -4 }, { -11343, 10, -4 }, { 7483, 10, -4 }, { -10234, 10, -4 }, { -10296, 10, -4 }, { 7427, 10, -4 }, { -7775, 10, -4 }, { -7748, 10, -4 }, { -9839, 10, -4 }, { -9858, 10, -4 }, { 851, 10, -4 }, { -15613, 10, -4 }, { 8, 10, -2 }, { -15662, 10, -4 }, { 22963, 10, -4 }, { 23016, 10, -4 }, { -18998, 10, -4 }, { -19009, 10, -4 } }, z { { 15971, 10, -4 }, { -15915, 10, -4 }, { -1643, 10, -4 }, { 1695, 10, -4 }, { -11156, 10, -4 }, { 11186, 10, -4 }, { 9858, 10, -4 }, { -9832, 10, -4 }, { -6378, 10, -4 }, { 6295, 10, -4 }, { 3445, 10, -4 }, { -3561, 10, -4 }, { 215, 10, -4 }, { -231, 10, -4 }, { -939, 10, -3 }, { 9387, 10, -4 }, { 4386, 10, -4 }, { -4353, 10, -4 }, { -2195, 10, -4 }, { 2214, 10, -4 }, { 9852, 10, -4 }, { 9919, 10, -4 }, { -9994, 10, -4 }, { -9995, 10, -4 }, { 9175, 10, -4 }, { -9216, 10, -4 }, { -12158, 10, -4 }, { 12081, 10, -4 }, { -16698, 10, -4 }, { -1475, 10, -3 }, { 16727, 10, -4 }, { 14712, 10, -4 }, { 18683, 10, -4 }, { -18596, 10, -4 }, { -6778, 10, -4 }, { 6821, 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 "0007967200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 167246, 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 { 81438, 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 { "10366900 7 16877944936112175424", "11545043 162 18408603634650408288", "12166972 35 17894636967180639173", "12403259 415 18410853265400126884", "12616971 3 16630805516982141460", "1420 363 18334579061861081955", "14341114 176 18410578417594792816", "15183329 4 15936692576038656058", "15788980 27 17418089893228910540", "17844677 252 18411705382627378456", "18222031 100 16950563315365823191", "18927931 339 18260834795943897199", "19433438 28 18411418410134499665", "19489759 90 17967248685404084419", "20645477 70 18130794456035717542", "21150785 3 16877951563547419438", "2297311 6 18260274049092115535", "23402539 116 18334295362418060791", "23557571 272 18333738992180509365", "23559900 14 17968661639175991633", "29717793 49 14490464271500686442", "3545911 37 18187927227640558221", "4214541 1 18408605833837077125", "465052 167 18273219664912541062", "5104073 3 18343300349132071056", "5281201 14 18412266142384914204", "59755656 215 18259984851469463699", "7495541 125 17417528128559927667", "90127 26 17749113296262169800" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35467, 10, -2 }, { 1649, 10, -2 }, { 187, 10, -2 }, { 114, 10, -2 }, { 1, 10, -2 }, { 88, 10, -2 }, { 0, 10, 0 }, { -787, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2, 10, -2 }, { 17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 695344, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2102, 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 "2010.05.05" }, value ivec { 1, 4, 5, 3, 7, 8, 2, 9, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.65", "10 -0.9", "11 0.27", "12 0.27", "13 0.33", "14 0.33", "15 0.06", "16 0.06", "17 0.66", "18 0.66", "19 0.66", "2 -0.65", "20 0.66", "27 0.36", "28 0.36", "3 -0.57", "33 0.5", "34 0.5", "35 0.5", "36 0.5", "4 -0.57", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.57", "9 -0.9" } }, { 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 { 11, 10, 0 } }, { 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 { "16", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "1 9 donor", "3 1 3 17 anion", "3 2 4 18 anion", "3 5 7 19 anion", "3 6 8 20 anion" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }