PC-Compounds ::= { { id { id cid 854057 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17 }, aid2 { 14, 30, 14, 5, 9, 20, 5, 6, 7, 8, 14, 18, 19, 10, 21, 11, 22, 12, 13, 11, 23, 24, 15, 25, 16, 26, 17, 27, 17, 28, 29 }, order { single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { -30183, 10, -4 }, { -29605, 10, -4 }, { 4439, 10, -4 }, { -18103, 10, -4 }, { -5412, 10, -4 }, { -21679, 10, -4 }, { -27713, 10, -4 }, { -2329, 10, -4 }, { 18487, 10, -4 }, { -24629, 10, -4 }, { -11937, 10, -4 }, { 26097, 10, -4 }, { 24869, 10, -4 }, { -27489, 10, -4 }, { 40022, 10, -4 }, { 38794, 10, -4 }, { 4637, 10, -3 }, { -13024, 10, -4 }, { -29183, 10, -4 }, { 728, 10, -4 }, { -37654, 10, -4 }, { 7384, 10, -4 }, { -32116, 10, -4 }, { -9557, 10, -4 }, { 21274, 10, -4 }, { 19229, 10, -4 }, { 45922, 10, -4 }, { 43739, 10, -4 }, { 57212, 10, -4 }, { -3395, 10, -3 } }, y { { -31272, 10, -4 }, { -16219, 10, -4 }, { -3826, 10, -4 }, { 3795, 10, -4 }, { 6292, 10, -4 }, { -9616, 10, -4 }, { 13906, 10, -4 }, { 18899, 10, -4 }, { -345, 10, -3 }, { 26513, 10, -4 }, { 2901, 10, -3 }, { -13297, 10, -4 }, { 6773, 10, -4 }, { -19036, 10, -4 }, { -12923, 10, -4 }, { 7149, 10, -4 }, { -2699, 10, -4 }, { -14401, 10, -4 }, { -8405, 10, -4 }, { -13129, 10, -4 }, { 12103, 10, -4 }, { 21079, 10, -4 }, { 34381, 10, -4 }, { 38811, 10, -4 }, { -21313, 10, -4 }, { 14447, 10, -4 }, { -2059, 10, -3 }, { 15078, 10, -4 }, { -2414, 10, -4 }, { -37379, 10, -4 } }, z { { 4881, 10, -4 }, { -12104, 10, -4 }, { -984, 10, -4 }, { 4425, 10, -4 }, { -794, 10, -4 }, { 9956, 10, -4 }, { 4533, 10, -4 }, { -5905, 10, -4 }, { -256, 10, -4 }, { -578, 10, -4 }, { -5796, 10, -4 }, { -6593, 10, -4 }, { 6798, 10, -4 }, { -389, 10, -4 }, { -5879, 10, -4 }, { 7511, 10, -4 }, { 1173, 10, -4 }, { 14673, 10, -4 }, { 17876, 10, -4 }, { -2675, 10, -4 }, { 8539, 10, -4 }, { -10258, 10, -4 }, { -512, 10, -4 }, { -9826, 10, -4 }, { -12131, 10, -4 }, { 12029, 10, -4 }, { -10814, 10, -4 }, { 13046, 10, -4 }, { 174, 10, -3 }, { -1808, 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 "000D082900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 575874, 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 { 35578, 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 18341328895193392064", "10616163 171 18410858728968039462", "11132069 177 18410292488969267328", "11265709 11 18265337381684620787", "11405975 8 18269837524021424466", "11552529 35 17847062207063775027", "12173636 292 18048314440369170541", "12346177 29 18335414630215000836", "12363563 72 18189905394602869491", "12500047 106 18192993721038602476", "12553582 1 18120957223885605999", "12623949 98 17487922183170401838", "12969540 114 17972020462943054805", "13004483 165 18270101522449634143", "14289901 80 18334299756101006864", "14965852 173 18411139100090162528", "15042514 8 18335431140670511099", "15099037 37 18411412938651963754", "15669948 3 18188490159933932552", "17357779 13 18269256015060532575", "17539 30 18339348734975826703", "19141452 34 18271814536027598203", "20510252 161 18125160433458408417", "20524608 308 18338237038088215601", "20645477 56 18266182738053080185", "20681677 76 18271794740412736488", "20871998 184 18338528434692509549", "21524375 3 17612029278908382921", "221490 88 18343588434807040038", "22943178 12 18201436944211847586", "23388829 49 18051976114895370765", "23402539 116 18113898252351211866", "23557571 272 18343589520953705236", "23559900 14 18197779895877199254", "257057 1 18193840564320113129", "5104073 3 18343297051335425706", "6049 1 18202007603631636624", "633830 44 16806466733816312962", "69090 78 18267303132202077017", "81228 2 18334576836988849393", "8809292 202 18268153067564433946", "9709674 26 18270681957167074494" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33313, 10, -2 }, { 758, 10, -2 }, { 303, 10, -2 }, { 92, 10, -2 }, { 763, 10, -2 }, { 22, 10, -2 }, { 1, 10, -2 }, { 209, 10, -2 }, { -35, 10, -2 }, { -402, 10, -2 }, { 35, 10, -2 }, { -6, 10, -2 }, { 9, 10, -2 }, { 64, 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 { 711605, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1835, 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, 26, 22, 30, 7, 39, 32, 8, 24, 21, 29, 35, 27, 15, 34, 28, 9, 16, 38, 36, 2, 14, 6, 40, 19, 18, 37, 3, 31, 42, 41, 4, 12, 5, 33, 20, 25, 23, 10, 11, 13, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.66", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.57", "20 0.4", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.6", "30 0.5", "4 -0.14", "5 0.1", "6 0.2", "7 -0.15", "8 -0.15", "9 0.1" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "3 1 2 14 anion", "6 4 5 7 8 10 11 rings", "6 9 12 13 15 16 17 rings" } } }, count { heavy-atom 17, 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 1 } } }