PC-Compounds ::= { { id { id cid 5281670 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 9, 10, 12, 28, 14, 29, 13, 16, 30, 17, 31, 22, 32, 10, 13, 14, 11, 12, 15, 16, 19, 13, 18, 17, 23, 20, 18, 24, 21, 25, 22, 26, 22, 27 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { -2143, 10, -4 }, { 8917, 10, -4 }, { -42697, 10, -4 }, { -18821, 10, -4 }, { 21344, 10, -4 }, { -44749, 10, -4 }, { 60814, 10, -4 }, { -22093, 10, -4 }, { 568, 10, -3 }, { -15778, 10, -4 }, { 20123, 10, -4 }, { 846, 10, -4 }, { -13843, 10, -4 }, { -36037, 10, -4 }, { -23381, 10, -4 }, { 27384, 10, -4 }, { -37306, 10, -4 }, { -4362, 10, -3 }, { 26583, 10, -4 }, { 41049, 10, -4 }, { 40247, 10, -4 }, { 4748, 10, -3 }, { -18484, 10, -4 }, { -54475, 10, -4 }, { 21094, 10, -4 }, { 46705, 10, -4 }, { 45202, 10, -4 }, { 18247, 10, -4 }, { -36448, 10, -4 }, { 27962, 10, -4 }, { -54176, 10, -4 }, { 64213, 10, -4 } }, y { { -8878, 10, -4 }, { 26285, 10, -4 }, { 17647, 10, -4 }, { 28299, 10, -4 }, { -752, 10, -4 }, { -2979, 10, -3 }, { -8578, 10, -4 }, { 4943, 10, -4 }, { 256, 10, -3 }, { -7474, 10, -4 }, { -36, 10, -3 }, { 15115, 10, -4 }, { 17121, 10, -4 }, { 5766, 10, -4 }, { -1917, 10, -3 }, { -19, 10, -2 }, { -18392, 10, -4 }, { -5947, 10, -4 }, { -1591, 10, -4 }, { -466, 10, -3 }, { -4354, 10, -4 }, { -5889, 10, -4 }, { -28876, 10, -4 }, { -5323, 10, -4 }, { -429, 10, -4 }, { -5858, 10, -4 }, { -5298, 10, -4 }, { 23613, 10, -4 }, { 25055, 10, -4 }, { -2128, 10, -4 }, { -27401, 10, -4 }, { -9321, 10, -4 } }, z { { 941, 10, -4 }, { 921, 10, -4 }, { 155, 10, -4 }, { 52, 10, -3 }, { -22567, 10, -4 }, { 164, 10, -4 }, { 289, 10, -3 }, { 561, 10, -4 }, { 1188, 10, -4 }, { 694, 10, -4 }, { 1433, 10, -4 }, { 1001, 10, -4 }, { 685, 10, -4 }, { 297, 10, -4 }, { 556, 10, -4 }, { -10395, 10, -4 }, { 295, 10, -4 }, { 167, 10, -4 }, { 1375, 10, -3 }, { -9905, 10, -4 }, { 14239, 10, -4 }, { 2411, 10, -4 }, { 655, 10, -4 }, { -39, 10, -4 }, { 23065, 10, -4 }, { -19115, 10, -4 }, { 23863, 10, -4 }, { 1108, 10, -4 }, { 308, 10, -4 }, { -29559, 10, -4 }, { -15, 10, -4 }, { -6193, 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 "0050978600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 664013, 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 { 50777, 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 { "10062212 137 18186522103140454963", "10319926 262 18198039440650449874", "10411042 1 18266457797155817595", "10616163 171 18410573963740483419", "11046707 91 18409448102714693107", "11796584 16 18269557144261958606", "12107183 9 17541370242581574810", "12236239 1 17749392533998171506", "12363563 72 18339647857567318603", "12553582 1 18408324406252803931", "13140716 1 18340488962835949273", "13288520 33 18410573989483582091", "13583140 156 17916853643787249694", "14115302 16 17749112231030814858", "14178342 30 18130521746749660955", "14386348 63 17846218834753811654", "15099037 37 18272084998180446188", "15196674 1 18410572928616169017", "15375358 24 17917991646336711748", "16752209 62 18333724719740661331", "16945 1 18411140195533936169", "17349148 13 17530964670483690554", "17804303 29 18413386544738710937", "18186145 218 12829204473164732637", "19141452 34 17775004630796677167", "200 152 16732983102866259244", "20028762 73 17985829465747565135", "20600515 1 18270970050615061164", "20691752 17 17458619072739427809", "21033648 29 17203596073733939594", "21065201 7 18341894039732520922", "21267235 1 18408608089006390955", "2297311 6 18341901783532032334", "23366157 5 17970629824966869700", "23402539 116 18410569574483931902", "23557571 272 18130228147228122376", "23559900 14 18271250400652621430", "2748010 2 18267860765260305461", "3004659 81 18040711502067227278", "312423 11 18189626110385936041", "335352 9 18410290325064989821", "5104073 3 18342459282813383217", "573450 72 18260824882389069490", "59755656 215 18267304231677126150", "602551 16 18413107256058635410", "67856867 119 18188214316329805908", "7471813 234 17530686502853617156", "7495541 125 18202561800657954440", "77492 1 17676492705363283696", "7970288 3 18338232798793042483", "8863177 126 17536044590773267059", "9709674 26 18200317598013986702" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41166, 10, -2 }, { 1035, 10, -2 }, { 233, 10, -2 }, { 108, 10, -2 }, { 53, 10, -1 }, { 58, 10, -2 }, { -27, 10, -2 }, { -477, 10, -2 }, { 61, 10, -2 }, { -333, 10, -2 }, { 9, 10, -2 }, { 142, 10, -2 }, { -11, 10, -2 }, { -8, 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 { 924253, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2158, 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, 3, 2, 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 { "32", "1 -0.16", "10 0.08", "11 0.03", "12 0.09", "13 0.47", "14 0.08", "15 -0.15", "16 0.08", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 0.08", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "32 0.45", "4 -0.57", "5 -0.53", "6 -0.53", "7 -0.53", "8 0.09", "9 0.05" } }, { 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 { 1, 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 { "10", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "6 1 8 9 10 12 13 rings", "6 11 16 19 20 21 22 rings", "6 8 10 14 15 17 18 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 366 } } }