PC-Compounds ::= { { id { id cid 67179 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 2, 21, 3, 5, 6, 4, 12, 13, 7, 14, 15, 16, 17, 18, 11, 19, 8, 20, 9, 10, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 5, bottom 3, below 6, parity counterclockwise, 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 }, conformers { { x { { 24666, 10, -4 }, { 18355, 10, -4 }, { 3524, 10, -4 }, { -4612, 10, -4 }, { 19633, 10, -4 }, { 25449, 10, -4 }, { -1864, 10, -3 }, { -29432, 10, -4 }, { -43241, 10, -4 }, { -28251, 10, -4 }, { 3255, 10, -3 }, { -1257, 10, -4 }, { 314, 10, -3 }, { -4573, 10, -4 }, { -85, 10, -4 }, { 14626, 10, -4 }, { 15271, 10, -4 }, { 30118, 10, -4 }, { 24777, 10, -4 }, { -19974, 10, -4 }, { 34048, 10, -4 }, { -46549, 10, -4 }, { -5034, 10, -3 }, { -43574, 10, -4 }, { -33699, 10, -4 }, { -1801, 10, -3 }, { -32674, 10, -4 }, { 37227, 10, -4 }, { 33883, 10, -4 } }, y { { 12851, 10, -4 }, { 4499, 10, -4 }, { 3018, 10, -4 }, { -6947, 10, -4 }, { 12123, 10, -4 }, { -888, 10, -3 }, { -8188, 10, -4 }, { -998, 10, -4 }, { -2727, 10, -4 }, { 986, 10, -3 }, { -14612, 10, -4 }, { 12911, 10, -4 }, { 8, 10, -4 }, { -4201, 10, -4 }, { -16923, 10, -4 }, { 21857, 10, -4 }, { 662, 10, -3 }, { 14296, 10, -4 }, { -14311, 10, -4 }, { -15786, 10, -4 }, { 13808, 10, -4 }, { 6485, 10, -4 }, { -5215, 10, -4 }, { -10772, 10, -4 }, { 6982, 10, -4 }, { 12312, 10, -4 }, { 1913, 10, -3 }, { -24268, 10, -4 }, { -9993, 10, -4 } }, z { { -12005, 10, -4 }, { -2139, 10, -4 }, { -6313, 10, -4 }, { 2019, 10, -4 }, { 11108, 10, -4 }, { -2509, 10, -4 }, { -3253, 10, -4 }, { 371, 10, -4 }, { -5295, 10, -4 }, { 10729, 10, -4 }, { 7285, 10, -4 }, { -6095, 10, -4 }, { -16889, 10, -4 }, { 12611, 10, -4 }, { 1563, 10, -4 }, { 10457, 10, -4 }, { 19505, 10, -4 }, { 13476, 10, -4 }, { -11928, 10, -4 }, { -10941, 10, -4 }, { -9614, 10, -4 }, { -10197, 10, -4 }, { 2658, 10, -4 }, { -12715, 10, -4 }, { 19782, 10, -4 }, { 1362, 10, -3 }, { 6909, 10, -4 }, { 5667, 10, -4 }, { 16992, 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 "0001066B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 165153, 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 { 20297, 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 { "10130415 120 18411983529178183394", "11062470 55 11312054353195186999", "12162725 195 17918275350739085097", "12932764 1 18059582450426111279", "13296908 3 16298393478276887553", "14144814 61 18201725054506855235", "14251717 144 18336541621091645839", "14325111 11 18334015025280772279", "14344429 50 17918273177612305272", "15775835 57 18343030986126463305", "17802600 8 18272924995294903041", "18186145 218 18334862705706450319", "18511873 20 18337955588691482714", "19107657 47 18114179709884250765", "20279233 1 16009029514116129681", "20339313 130 18041288685884795204", "20559304 39 18060139829748869002", "20645477 70 17967810531171654679", "20715346 28 16660655089002397579", "20871998 22 18191864518729553846", "212847 35 18413110533218999913", "23048698 100 18333452053746863457", "23380061 81 17967820456803684965", "23402539 116 17417517048119141453", "23557571 272 15554445180687475475", "3248919 1 18114459071410140675", "522135 26 17967251987907030479", "5374978 207 17917989503770581795", "57812782 119 17847057770715693703", "8030462 33 18343027730409156653" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22051, 10, -2 }, { 693, 10, -2 }, { 137, 10, -2 }, { 106, 10, -2 }, { 437, 10, -2 }, { 15, 10, -2 }, { 2, 10, -2 }, { -88, 10, -2 }, { -24, 10, -2 }, { -79, 10, -2 }, { -24, 10, -2 }, { -42, 10, -2 }, { 26, 10, -2 }, { -74, 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 { 410237, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1395, 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 { 2, 26, 31, 21, 27, 14, 35, 6, 9, 33, 29, 4, 24, 10, 11, 17, 20, 19, 28, 36, 12, 25, 8, 16, 15, 7, 22, 13, 18, 3, 1, 32, 34, 23, 30, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "10 0.14", "11 -0.3", "19 0.15", "2 0.42", "20 0.15", "21 0.4", "28 0.15", "29 0.15", "4 0.14", "6 -0.29", "7 -0.29", "8 -0.28", "9 0.14" } }, { 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 { 4, 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 { "4", "1 1 acceptor", "1 1 donor", "1 11 hydrophobe", "3 8 9 10 hydrophobe" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }