PC-Compounds ::= { { id { id cid 44329221 }, 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, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 6, 34, 15, 38, 17, 39, 5, 7, 19, 20, 6, 8, 18, 9, 21, 10, 11, 22, 12, 23, 24, 13, 14, 25, 26, 27, 28, 29, 30, 31, 32, 33, 15, 35, 16, 36, 17, 17, 37 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 5, above 4, top 8, bottom 6, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 9, below 21, 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, 37, 38, 39 }, conformers { { x { { 8165, 10, -4 }, { -32037, 10, -4 }, { -47876, 10, -4 }, { 29366, 10, -4 }, { 15806, 10, -4 }, { 6551, 10, -4 }, { 30202, 10, -4 }, { 17154, 10, -4 }, { -8015, 10, -4 }, { 32143, 10, -4 }, { 41681, 10, -4 }, { 27259, 10, -4 }, { -13457, 10, -4 }, { -15959, 10, -4 }, { -26845, 10, -4 }, { -29348, 10, -4 }, { -34791, 10, -4 }, { 12394, 10, -4 }, { 36582, 10, -4 }, { 32014, 10, -4 }, { 8892, 10, -4 }, { 20961, 10, -4 }, { 7397, 10, -4 }, { 20067, 10, -4 }, { 41154, 10, -4 }, { 23636, 10, -4 }, { 33236, 10, -4 }, { 51214, 10, -4 }, { 39995, 10, -4 }, { 42684, 10, -4 }, { 37577, 10, -4 }, { 2579, 10, -3 }, { 2605, 10, -3 }, { 17321, 10, -4 }, { -7242, 10, -4 }, { -11924, 10, -4 }, { -35422, 10, -4 }, { -25093, 10, -4 }, { -5179, 10, -3 } }, y { { -13475, 10, -4 }, { 23265, 10, -4 }, { 446, 10, -4 }, { -597, 10, -4 }, { -5911, 10, -4 }, { -3354, 10, -4 }, { 14204, 10, -4 }, { -20708, 10, -4 }, { -2302, 10, -4 }, { 1889, 10, -3 }, { 18404, 10, -4 }, { -23146, 10, -4 }, { 10116, 10, -4 }, { -13754, 10, -4 }, { 11082, 10, -4 }, { -12789, 10, -4 }, { -371, 10, -4 }, { -277, 10, -4 }, { -4169, 10, -4 }, { -4272, 10, -4 }, { 597, 10, -3 }, { 18494, 10, -4 }, { -24397, 10, -4 }, { -26841, 10, -4 }, { 14557, 10, -4 }, { 16336, 10, -4 }, { 29788, 10, -4 }, { 14207, 10, -4 }, { 15077, 10, -4 }, { 29308, 10, -4 }, { -22342, 10, -4 }, { -16175, 10, -4 }, { -3331, 10, -3 }, { -13037, 10, -4 }, { 19032, 10, -4 }, { -23539, 10, -4 }, { -21793, 10, -4 }, { 30012, 10, -4 }, { -8455, 10, -4 } }, z { { 19479, 10, -4 }, { -4835, 10, -4 }, { -5849, 10, -4 }, { 956, 10, -4 }, { -254, 10, -3 }, { 9553, 10, -4 }, { 925, 10, -4 }, { -6475, 10, -4 }, { 5436, 10, -4 }, { -13408, 10, -4 }, { 9964, 10, -4 }, { -17621, 10, -4 }, { 216, 10, -3 }, { 4918, 10, -4 }, { -1636, 10, -4 }, { 1125, 10, -4 }, { -2152, 10, -4 }, { -11293, 10, -4 }, { -542, 10, -3 }, { 10203, 10, -4 }, { 1477, 10, -3 }, { 4864, 10, -4 }, { -9835, 10, -4 }, { 2131, 10, -4 }, { -17891, 10, -4 }, { -19792, 10, -4 }, { -13722, 10, -4 }, { 6565, 10, -4 }, { 20264, 10, -4 }, { 10121, 10, -4 }, { -14083, 10, -4 }, { -2593, 10, -3 }, { -21523, 10, -4 }, { 22713, 10, -4 }, { 2533, 10, -4 }, { 7372, 10, -4 }, { 751, 10, -4 }, { -3916, 10, -4 }, { -5633, 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 "02A4690500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 382807, 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 { 45676, 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 { "10608611 8 18410855434400737921", "10871710 139 16033236701722487900", "11132069 177 18262233434157114584", "11715629 250 18334853896622985765", "11759241 127 18336541724291472863", "12173636 292 18409442571081717693", "14250199 8 18339934709579106087", "14415576 193 18410576193118160268", "15502722 9 18131075917911235582", "15536298 74 18410294683502227365", "18186145 218 18190462662546257429", "20361792 2 14979673260732091795", "20600515 1 17476331939075107672", "20645477 56 18336549330958349113", "20645477 70 17988927734235561679", "20671657 53 17771359573514613390", "21524375 3 18262796388774580136", "21618674 68 18410573981083636341", "21947302 44 18334301972140685526", "23114952 82 18270976647636770838", "23402539 116 18116983575792948058", "23557571 272 18043547190032166371", "23559900 14 18199464364048018454", "3060560 45 17988922327420166908", "351380 180 18263072374767535160", "474 4 17676769854886180964", "5262128 65 18057337084415432918", "5281201 14 18270405983832187637", "58051976 378 18410849992793147143", "6049 1 18191612820080403651", "6333272 397 17749674089962348824", "7364860 26 18272934886720630174", "81539 233 18411982503060976654", "9709674 26 18412267220421712063", "9925002 15 16973924892487910814" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32726, 10, -2 }, { 775, 10, -2 }, { 249, 10, -2 }, { 129, 10, -2 }, { 219, 10, -2 }, { 25, 10, -2 }, { 8, 10, -2 }, { -335, 10, -2 }, { -154, 10, -2 }, { -172, 10, -2 }, { -77, 10, -2 }, { -1, 10, 0 }, { 32, 10, -2 }, { 106, 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 { 657238, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1936, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 33, 34, 50, 43, 44, 23, 36, 37, 30, 40, 52, 15, 27, 26, 22, 39, 46, 10, 48, 28, 38, 47, 17, 54, 35, 32, 29, 31, 20, 25, 1, 24, 21, 53, 41, 19, 18, 45, 49, 9, 42, 8, 2, 16, 6, 7, 11, 51, 5, 12, 14, 13, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.68", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "19 0.45", "2 -0.53", "20 0.45", "3 -0.53", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.45", "4 -0.91", "5 0.5", "6 0.42", "7 0.5", "9 -0.14" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 1 donor", "1 12 hydrophobe", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "3 7 10 11 hydrophobe", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 10 } } }