PC-Compounds ::= { { id { id cid 10108362 }, 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 }, element { o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 17, 33, 18, 34, 17, 18, 19, 35, 20, 36, 19, 20, 11, 13, 27, 12, 14, 28, 12, 21, 22, 23, 24, 15, 17, 25, 16, 18, 26, 19, 29, 30, 20, 31, 32 }, order { single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 9, top 17, bottom 15, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 18, bottom 16, below 26, 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 }, conformers { { x { { 40617, 10, -4 }, { -40647, 10, -4 }, { 29197, 10, -4 }, { -29178, 10, -4 }, { 6296, 10, -3 }, { -62928, 10, -4 }, { 55721, 10, -4 }, { -55744, 10, -4 }, { 17497, 10, -4 }, { -17537, 10, -4 }, { 6773, 10, -4 }, { -678, 10, -3 }, { 30557, 10, -4 }, { -3055, 10, -3 }, { 41297, 10, -4 }, { -41267, 10, -4 }, { 33111, 10, -4 }, { -33111, 10, -4 }, { 53819, 10, -4 }, { -53809, 10, -4 }, { 7549, 10, -4 }, { 7383, 10, -4 }, { -7431, 10, -4 }, { -7551, 10, -4 }, { 30219, 10, -4 }, { -30259, 10, -4 }, { 16598, 10, -4 }, { -16606, 10, -4 }, { 37575, 10, -4 }, { 44073, 10, -4 }, { -37538, 10, -4 }, { -44023, 10, -4 }, { 42339, 10, -4 }, { -42373, 10, -4 }, { 71211, 10, -4 }, { -71191, 10, -4 } }, y { { 1353, 10, -3 }, { 13572, 10, -4 }, { 22828, 10, -4 }, { 22819, 10, -4 }, { -15667, 10, -4 }, { -15693, 10, -4 }, { -10991, 10, -4 }, { -10962, 10, -4 }, { -1541, 10, -4 }, { -1568, 10, -4 }, { -1627, 10, -4 }, { -1661, 10, -4 }, { -1489, 10, -4 }, { -1493, 10, -4 }, { -6688, 10, -4 }, { -6715, 10, -4 }, { 12861, 10, -4 }, { 12869, 10, -4 }, { -1119, 10, -3 }, { -11195, 10, -4 }, { -10521, 10, -4 }, { 7195, 10, -4 }, { 7136, 10, -4 }, { -10586, 10, -4 }, { -7906, 10, -4 }, { -7879, 10, -4 }, { -9832, 10, -4 }, { -9848, 10, -4 }, { -15448, 10, -4 }, { 1082, 10, -4 }, { -15492, 10, -4 }, { 1035, 10, -4 }, { 22804, 10, -4 }, { 22853, 10, -4 }, { -18683, 10, -4 }, { -18694, 10, -4 } }, z { { -1587, 10, -3 }, { 15817, 10, -4 }, { 1382, 10, -4 }, { -1431, 10, -4 }, { 1124, 10, -3 }, { -11271, 10, -4 }, { -9819, 10, -4 }, { 9794, 10, -4 }, { 6376, 10, -4 }, { -6295, 10, -4 }, { -3448, 10, -4 }, { 3559, 10, -4 }, { -216, 10, -4 }, { 231, 10, -4 }, { 9422, 10, -4 }, { -942, 10, -3 }, { -4546, 10, -4 }, { 4515, 10, -4 }, { 2247, 10, -4 }, { -2267, 10, -4 }, { -9836, 10, -4 }, { -9939, 10, -4 }, { 1008, 10, -3 }, { 9905, 10, -4 }, { -9115, 10, -4 }, { 9154, 10, -4 }, { 12247, 10, -4 }, { -12176, 10, -4 }, { 14881, 10, -4 }, { 16643, 10, -4 }, { -14847, 10, -4 }, { -1667, 10, -3 }, { -18564, 10, -4 }, { 18481, 10, -4 }, { 6874, 10, -4 }, { -6918, 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 "009A3DCA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 166193, 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 { 81438, 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 { "10366900 7 16877941616102377656", "10912923 1 18411426115274264624", "12166972 35 17603870026499109821", "12236239 1 18410291410673714181", "12616971 3 18337119989966798809", "12916754 54 18411979174297960689", "13073987 5 18272086106609446272", "13533116 47 18335418006059243362", "14251764 18 18409167723471477636", "17834072 33 18260829319116679399", "17844677 252 17918276454392849128", "17857418 61 18410008836222656323", "18222031 100 17167859777073045388", "19433438 28 18059847363866380770", "20612939 158 17821732749890521180", "20645477 56 11095884848268122347", "20645477 70 17748819718267812826", "21150785 3 15647059286656850667", "23402539 116 18336261254179009165", "23532345 12 18343021065005243176", "23557571 272 17274560783737785605", "23559900 14 17895756321651878089", "29717793 49 18409165510803886174", "312423 11 18408892849137269181", "4214541 1 18412825759459200169", "465052 167 18334858312314024950", "5104073 3 18342741827210784632", "7495541 125 17917989516133296441", "90127 26 16226046695253403812" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35467, 10, -2 }, { 1652, 10, -2 }, { 185, 10, -2 }, { 114, 10, -2 }, { 1, 10, -2 }, { 89, 10, -2 }, { 0, 10, 0 }, { -777, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { -17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 695463, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 21, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 10, 8, 3, 5, 7, 4, 9, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.65", "10 -0.9", "11 0.27", "12 0.27", "13 0.33", "14 0.33", "15 0.06", "16 0.06", "17 0.66", "18 0.66", "19 0.66", "2 -0.65", "20 0.66", "27 0.36", "28 0.36", "3 -0.57", "33 0.5", "34 0.5", "35 0.5", "36 0.5", "4 -0.57", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.57", "9 -0.9" } }, { 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 { 11, 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 { "16", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "1 9 donor", "3 1 3 17 anion", "3 2 4 18 anion", "3 5 7 19 anion", "3 6 8 20 anion" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }