PC-Compounds ::= { { id { id cid 10402061 }, 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 }, element { br, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 11, 9, 4, 7, 20, 10, 21, 10, 17, 7, 8, 9, 18, 11, 19, 12, 14, 13, 13, 22, 23, 15, 24, 16, 25, 17, 26, 27 }, order { single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 8, lbottom 9, right 7, rtop 18, rbottom 3, parity opposite, type planar } }, 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 }, conformers { { x { { 5637, 10, -3 }, { 11694, 10, -4 }, { -4939, 10, -4 }, { -17034, 10, -4 }, { -40521, 10, -4 }, { 18448, 10, -4 }, { 6196, 10, -4 }, { 29655, 10, -4 }, { 20564, 10, -4 }, { -28939, 10, -4 }, { 41817, 10, -4 }, { 34363, 10, -4 }, { 44079, 10, -4 }, { -28217, 10, -4 }, { -3992, 10, -3 }, { -51924, 10, -4 }, { -51692, 10, -4 }, { 4355, 10, -4 }, { 27925, 10, -4 }, { -4127, 10, -4 }, { -17751, 10, -4 }, { 36259, 10, -4 }, { 54053, 10, -4 }, { -18947, 10, -4 }, { -39692, 10, -4 }, { -61169, 10, -4 }, { -60786, 10, -4 } }, y { { -16533, 10, -4 }, { 19236, 10, -4 }, { -1524, 10, -4 }, { -7122, 10, -4 }, { -9795, 10, -4 }, { -3179, 10, -4 }, { -8194, 10, -4 }, { -11404, 10, -4 }, { 11517, 10, -4 }, { -372, 10, -3 }, { -6083, 10, -4 }, { 16504, 10, -4 }, { 8095, 10, -4 }, { 5826, 10, -4 }, { 93, 10, -2 }, { 3237, 10, -4 }, { -6162, 10, -4 }, { -18814, 10, -4 }, { -22039, 10, -4 }, { 8394, 10, -4 }, { -1401, 10, -3 }, { 27088, 10, -4 }, { 12036, 10, -4 }, { 10653, 10, -4 }, { 16712, 10, -4 }, { 5787, 10, -4 }, { -11179, 10, -4 } }, z { { 9511, 10, -4 }, { -7419, 10, -4 }, { -7846, 10, -4 }, { -10111, 10, -4 }, { -7135, 10, -4 }, { -1926, 10, -4 }, { -4016, 10, -4 }, { 2189, 10, -4 }, { -3955, 10, -4 }, { -3482, 10, -4 }, { 4202, 10, -4 }, { -1493, 10, -4 }, { 2301, 10, -4 }, { 6615, 10, -4 }, { 13272, 10, -4 }, { 9737, 10, -4 }, { -442, 10, -4 }, { -2602, 10, -4 }, { 3607, 10, -4 }, { -9798, 10, -4 }, { -17513, 10, -4 }, { -2863, 10, -4 }, { 4023, 10, -4 }, { 9531, 10, -4 }, { 21204, 10, -4 }, { 14789, 10, -4 }, { -3576, 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 "009EB90D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 429627, 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 { 37151, 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 { "10354089 29 18411142454417513640", "10688039 33 17894629236281964228", "10912923 1 18271805760855439855", "11128504 68 8502653714336446274", "12107183 9 17694791718170117395", "12236239 1 18272650155641634026", "12507557 5 18413669111006451113", "12596602 18 18408604790286631915", "12633257 1 18334012787297232778", "13911852 28 18045210541046523962", "13914758 101 18260820463801379077", "13955234 65 17822012056114748180", "14251764 18 18343298180869534746", "14252887 29 17676202481443265052", "14341114 176 18259991482697898057", "14386348 63 16370445548965923499", "14455015 7 17385443193992887930", "14739800 52 17488169590830361560", "15527383 91 18335421249218513700", "15880784 105 17967536809021974171", "17844677 252 17385725781139242916", "17870717 6 14345796024665047411", "1813 80 18114190675109980942", "18222031 100 15719111378910121039", "19050596 39 18343587352084748359", "20645477 56 15482667992047389503", "20739085 24 18334581235304451012", "21033648 29 17459170997759519205", "21065198 48 18341895220674194061", "21267235 1 18335136437806926018", "212847 35 17917992789225390968", "23402539 116 17561074817974713581", "23557571 272 15769502027265983493", "23559900 14 14273745078709083623", "239999 70 14851610986083529666", "26918003 58 18113340821251392145", "2916195 48 15123500406836992347", "345986 75 18191289504043765240", "42 15 18409449180466602318", "465052 167 18261112950821399170", "5104073 3 18341895237696120219", "542803 24 17989489627779670703", "573450 72 17988638614454252191" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33498, 10, -2 }, { 1338, 10, -2 }, { 16, 10, -1 }, { 104, 10, -2 }, { 431, 10, -2 }, { 39, 10, -2 }, { -17, 10, -2 }, { -31, 10, -1 }, { -434, 10, -2 }, { -189, 10, -2 }, { 3, 10, -2 }, { 63, 10, -2 }, { -2, 10, -2 }, { -139, 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 { 698296, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1919, 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 { 1, 27, 14, 8, 28, 11, 20, 31, 24, 5, 22, 6, 30, 23, 9, 10, 32, 26, 19, 15, 25, 18, 16, 17, 13, 33, 29, 7, 4, 21, 3, 2, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.11", "10 0.41", "11 0.11", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 0.15", "19 0.15", "2 -0.57", "20 0.4", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.5", "4 -0.5", "5 -0.62", "6 0.01", "7 -0.05", "8 -0.15", "9 0.54" } }, { 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 { 3, 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 { "7", "1 1 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 5 10 14 15 16 17 rings", "6 6 8 9 11 12 13 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }