PC-Compounds ::= { { id { id cid 330573 }, 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 { o, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 4, 25, 3, 5, 8, 12, 4, 13, 14, 6, 15, 7, 16, 17, 7, 9, 18, 10, 11, 19, 20, 21, 22, 23, 24, 26, 27 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 5, bottom 8, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 1, top 6, bottom 3, below 15, 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 }, conformers { { x { { -21419, 10, -4 }, { 9423, 10, -4 }, { 981, 10, -4 }, { -13686, 10, -4 }, { 3835, 10, -4 }, { -19196, 10, -4 }, { -11125, 10, -4 }, { 23845, 10, -4 }, { -34049, 10, -4 }, { 33553, 10, -4 }, { 2784, 10, -3 }, { 8542, 10, -4 }, { 1466, 10, -4 }, { 4901, 10, -4 }, { -14602, 10, -4 }, { 8183, 10, -4 }, { 6596, 10, -4 }, { -15395, 10, -4 }, { -3742, 10, -3 }, { -37036, 10, -4 }, { -39329, 10, -4 }, { 31152, 10, -4 }, { 33131, 10, -4 }, { 43873, 10, -4 }, { -21071, 10, -4 }, { 38326, 10, -4 }, { 20873, 10, -4 } }, y { { -18923, 10, -4 }, { 1374, 10, -4 }, { -1073, 10, -3 }, { -8981, 10, -4 }, { 14104, 10, -4 }, { 4829, 10, -4 }, { 15113, 10, -4 }, { -597, 10, -4 }, { 6665, 10, -4 }, { -58, 10, -3 }, { -2274, 10, -4 }, { 2527, 10, -4 }, { -12413, 10, -4 }, { -19931, 10, -4 }, { -10933, 10, -4 }, { 2286, 10, -3 }, { 14865, 10, -4 }, { 24901, 10, -4 }, { 3436, 10, -4 }, { 17127, 10, -4 }, { 787, 10, -4 }, { -8617, 10, -4 }, { 8974, 10, -4 }, { -2065, 10, -4 }, { -17066, 10, -4 }, { -3685, 10, -4 }, { -2328, 10, -4 } }, z { { 3069, 10, -4 }, { -3546, 10, -4 }, { 535, 10, -4 }, { -3643, 10, -4 }, { 3024, 10, -4 }, { -88, 10, -3 }, { 227, 10, -3 }, { 25, 10, -4 }, { -2163, 10, -4 }, { -11409, 10, -4 }, { 12719, 10, -4 }, { -14446, 10, -4 }, { 11384, 10, -4 }, { -4005, 10, -4 }, { -14394, 10, -4 }, { -1967, 10, -4 }, { 13609, 10, -4 }, { 4307, 10, -4 }, { -12067, 10, -4 }, { -908, 10, -4 }, { 5413, 10, -4 }, { -18446, 10, -4 }, { -16741, 10, -4 }, { -8058, 10, -4 }, { 12611, 10, -4 }, { 15138, 10, -4 }, { 21028, 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 "00050B4D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 131738, 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 { 15223, 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 { "10857977 72 18272080638846650120", "12716758 59 18342459184123963090", "12932764 1 17748824120440375788", "13538477 17 18186801378946112994", "14128692 85 18263654024649574764", "14911166 2 18412543193640054373", "14993402 34 18260271819424048469", "15219456 202 17775001328008615072", "15310529 11 16805322167259012949", "15775835 57 17821733827415589956", "16945 1 18410854330646909889", "20201158 50 17989208118522297694", "20279233 1 17704068495552979758", "20645464 45 17846483838546688554", "20645476 183 17895204310864368430", "20711983 138 17846506889499002962", "20715346 28 17846497088394325850", "20871998 184 18202003273909165127", "21040471 1 18267867168491943920", "22802520 49 17987253156910129886", "23235685 24 18340484474209853349", "23402539 116 18200858587841698037", "23402655 69 18053081949606920845", "23552423 10 18043531831007290493", "23559900 14 18342459227949173628", "2748010 2 18196646513377580805", "369184 2 16153428328768021740", "5084963 1 17988085495707325608" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22051, 10, -2 }, { 503, 10, -2 }, { 149, 10, -2 }, { 93, 10, -2 }, { 82, 10, -2 }, { 18, 10, -2 }, { -4, 10, -2 }, { 2, 10, -2 }, { 48, 10, -2 }, { -95, 10, -2 }, { -16, 10, -2 }, { 79, 10, -2 }, { 2, 10, -2 }, { 4, 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 { 436669, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1319, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 2, 3, 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 { "14", "1 -0.68", "10 0.14", "11 -0.3", "18 0.15", "2 0.14", "25 0.4", "26 0.15", "27 0.15", "4 0.42", "5 0.14", "6 -0.28", "7 -0.29", "8 -0.28", "9 0.14" } }, { 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 { 18, 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 { "3", "1 1 acceptor", "1 1 donor", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 11, 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 } } }