PC-Compounds ::= { { id { id cid 5745724 }, 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 { cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 21 }, aid2 { 14, 8, 16, 20, 39, 7, 12, 18, 6, 8, 9, 10, 7, 15, 22, 11, 23, 14, 24, 12, 25, 26, 13, 16, 13, 27, 28, 29, 30, 19, 17, 31, 17, 32, 20, 33, 34, 35, 36, 21, 37, 21, 38 }, order { 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, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 9, below 10, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 15, bottom 7, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 6, bottom 11, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 14, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 17, bottom 8, below 31, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 32018, 10, -4 }, { 19882, 10, -4 }, { 35329, 10, -4 }, { -31907, 10, -4 }, { -3587, 10, -4 }, { -12559, 10, -4 }, { -23487, 10, -4 }, { 9766, 10, -4 }, { -12019, 10, -4 }, { 2162, 10, -4 }, { -17415, 10, -4 }, { -24653, 10, -4 }, { -4051, 10, -4 }, { 14224, 10, -4 }, { -4497, 10, -4 }, { 15251, 10, -4 }, { 7882, 10, -4 }, { -44155, 10, -4 }, { 3106, 10, -4 }, { 22486, 10, -4 }, { 16224, 10, -4 }, { -17597, 10, -4 }, { -2991, 10, -3 }, { 8975, 10, -4 }, { -15056, 10, -4 }, { -6138, 10, -4 }, { -15934, 10, -4 }, { -24375, 10, -4 }, { -21995, 10, -4 }, { -31143, 10, -4 }, { 1123, 10, -3 }, { -8976, 10, -4 }, { 13125, 10, -4 }, { -42322, 10, -4 }, { -49641, 10, -4 }, { -50852, 10, -4 }, { -1274, 10, -4 }, { 21589, 10, -4 }, { 3865, 10, -3 } }, y { { 25589, 10, -4 }, { 3854, 10, -4 }, { -19862, 10, -4 }, { 1186, 10, -4 }, { 7179, 10, -4 }, { 13445, 10, -4 }, { 2835, 10, -4 }, { 14297, 10, -4 }, { 4203, 10, -4 }, { -5474, 10, -4 }, { -10454, 10, -4 }, { -3987, 10, -4 }, { -14224, 10, -4 }, { 24653, 10, -4 }, { 18289, 10, -4 }, { -6988, 10, -4 }, { 23207, 10, -4 }, { -6362, 10, -4 }, { -25596, 10, -4 }, { -18164, 10, -4 }, { -27626, 10, -4 }, { 22347, 10, -4 }, { 7117, 10, -4 }, { 19623, 10, -4 }, { 13735, 10, -4 }, { -1125, 10, -4 }, { -9019, 10, -4 }, { -18833, 10, -4 }, { -14538, 10, -4 }, { -361, 10, -3 }, { 34582, 10, -4 }, { 18134, 10, -4 }, { 26979, 10, -4 }, { -16994, 10, -4 }, { -2255, 10, -4 }, { -5576, 10, -4 }, { -32824, 10, -4 }, { -36547, 10, -4 }, { -28268, 10, -4 } }, z { { -2349, 10, -4 }, { 12102, 10, -4 }, { 562, 10, -3 }, { 4427, 10, -4 }, { 6639, 10, -4 }, { -4149, 10, -4 }, { -7669, 10, -4 }, { 9948, 10, -4 }, { 19198, 10, -4 }, { 1191, 10, -4 }, { -13343, 10, -4 }, { 16071, 10, -4 }, { -7536, 10, -4 }, { -758, 10, -4 }, { -1593, 10, -3 }, { 5159, 10, -4 }, { -14335, 10, -4 }, { 1992, 10, -4 }, { -11321, 10, -4 }, { 1628, 10, -4 }, { -6586, 10, -4 }, { -88, 10, -4 }, { -15491, 10, -4 }, { 19517, 10, -4 }, { 23733, 10, -4 }, { 26782, 10, -4 }, { -24133, 10, -4 }, { -12292, 10, -4 }, { 1467, 10, -3 }, { 24911, 10, -4 }, { 2831, 10, -4 }, { -25816, 10, -4 }, { -23073, 10, -4 }, { 156, 10, -4 }, { -6556, 10, -4 }, { 10632, 10, -4 }, { -1815, 10, -3 }, { -9736, 10, -4 }, { 2026, 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 "0057AC3C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 732499, 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 { 42708, 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 { "10863032 1 18265899236273461219", "10948715 1 18125167279614782653", "11578080 2 16230040126192046301", "12035758 1 17904759982080888401", "12403814 3 18266166250032184042", "12423570 1 18048562006536471777", "12592029 89 18191032393920768545", "13140716 1 18200297931290465170", "13172582 1 18200585904483830362", "133893 2 17972916693272500529", "13681431 1 18117866354791550581", "141345 1 10820787188916058477", "14142880 1 17696746658486848632", "14181834 199 18411429418230462551", "144361 1 17756950718118319973", "14817 1 15308634847634776593", "15309172 13 18193842775801314553", "15881359 60 18125126417221900187", "16945 1 18199165442871602561", "17357779 13 18124015854848818487", "1813 80 18198358259608494262", "19591789 44 17979358890876714014", "19868273 325 18048321037459405750", "21029758 27 18338517426580839550", "22182313 1 18194375841857353024", "2334 1 18055053604881157502", "23419403 2 17968079894276859157", "23559900 14 16950287291119556850", "2748010 2 17981583997621421094", "576247 118 17973752206161064283", "7364860 26 18410579508495458445", "81228 2 17543369154161714896", "8272917 22 18341060670280070665", "84936 31 18339375139822968965", "90525 40 17758401055501628508" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41732, 10, -2 }, { 466, 10, -2 }, { 313, 10, -2 }, { 154, 10, -2 }, { 236, 10, -2 }, { 86, 10, -2 }, { 13, 10, -2 }, { -8, 10, -2 }, { 87, 10, -2 }, { -31, 10, -1 }, { -111, 10, -2 }, { 45, 10, -2 }, { -27, 10, -2 }, { -33, 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 { 935633, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2209, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.29", "10 -0.14", "11 0.14", "12 0.27", "13 -0.14", "14 0.43", "15 -0.29", "16 0.08", "17 -0.29", "18 0.27", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "3 -0.53", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.81", "5 0.14", "6 0.14", "7 0.27", "8 0.28" } }, { 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 { 12, 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 { "8", "1 2 acceptor", "1 3 donor", "1 4 cation", "5 2 5 8 10 16 rings", "6 10 13 16 19 20 21 rings", "6 4 5 6 7 9 12 rings", "6 5 6 7 10 11 13 rings", "6 5 6 8 14 15 17 rings" } } }, count { heavy-atom 21, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }