PC-Compounds ::= { { id { id cid 316554 }, 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 { 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 2, 3, 6, 10, 4, 7, 11, 5, 12, 13, 5, 14, 15, 16, 17, 8, 18, 19, 20, 21, 22, 9, 23, 24, 25, 26, 27 }, order { single, single, single, single, 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 1, above 2, top 3, bottom 6, below 10, parity any, type tetrahedral }, tetrahedral { center 2, above 1, top 4, bottom 7, below 11, parity any, 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 { { -721, 10, -4 }, { -12677, 10, -4 }, { -357, 10, -3 }, { -24393, 10, -4 }, { -18786, 10, -4 }, { 12787, 10, -4 }, { -14519, 10, -4 }, { 24179, 10, -4 }, { 37701, 10, -4 }, { -1015, 10, -4 }, { -11667, 10, -4 }, { 1228, 10, -4 }, { -32, 10, -4 }, { -329, 10, -2 }, { -27916, 10, -4 }, { -21983, 10, -4 }, { -22404, 10, -4 }, { 1436, 10, -3 }, { 12988, 10, -4 }, { -6131, 10, -4 }, { -23677, 10, -4 }, { -15235, 10, -4 }, { 23055, 10, -4 }, { 24041, 10, -4 }, { 38298, 10, -4 }, { 39506, 10, -4 }, { 45715, 10, -4 } }, y { { 163, 10, -4 }, { 7483, 10, -4 }, { -14438, 10, -4 }, { -1615, 10, -4 }, { -1582, 10, -3 }, { 4888, 10, -4 }, { 21714, 10, -4 }, { -3637, 10, -4 }, { 1261, 10, -4 }, { 1263, 10, -4 }, { 7697, 10, -4 }, { -21416, 10, -4 }, { -16814, 10, -4 }, { -311, 10, -4 }, { 496, 10, -4 }, { -21559, 10, -4 }, { -21124, 10, -4 }, { 15354, 10, -4 }, { 4556, 10, -4 }, { 28062, 10, -4 }, { 26092, 10, -4 }, { 22037, 10, -4 }, { -14099, 10, -4 }, { -3387, 10, -4 }, { 813, 10, -4 }, { 11598, 10, -4 }, { -4967, 10, -4 } }, z { { 2865, 10, -4 }, { -3342, 10, -4 }, { -689, 10, -4 }, { 372, 10, -4 }, { -218, 10, -4 }, { -2286, 10, -4 }, { 1699, 10, -4 }, { 3262, 10, -4 }, { -1664, 10, -4 }, { 13798, 10, -4 }, { -14278, 10, -4 }, { 625, 10, -3 }, { -10797, 10, -4 }, { -6393, 10, -4 }, { 10545, 10, -4 }, { 8547, 10, -4 }, { -9093, 10, -4 }, { 578, 10, -4 }, { -13252, 10, -4 }, { -1322, 10, -4 }, { -241, 10, -3 }, { 12623, 10, -4 }, { 223, 10, -4 }, { 14221, 10, -4 }, { -12585, 10, -4 }, { 1457, 10, -4 }, { 2434, 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 "0004D48A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 103225, 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 { 10148, 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 { "12716758 59 18270397187892172026", "12932764 1 17489297595133398062", "13024252 1 15719391741658717129", "14325111 11 18338234869319453184", "16714656 1 18410854382297202763", "16945 1 18411414012130173491", "20871998 184 18272655691928624207", "21040471 1 18194964037137871369", "23235685 24 18339072688352721493", "23402539 116 18271514347688267133", "23552423 10 18043248144269901006", "2748010 2 18123460846158012583", "29004967 10 16343710957927470098", "369184 2 15267344028441324918", "5084963 1 18202563986052437912" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18522, 10, -2 }, { 451, 10, -2 }, { 176, 10, -2 }, { 66, 10, -2 }, { 484, 10, -2 }, { 42, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { -1, 10, -1 }, { -138, 10, -2 }, { 4, 10, -2 }, { 3, 10, -2 }, { 1, 10, -2 }, { -9, 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 { 352145, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1134, 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, 10, 18, 11, 13, 5, 6, 3, 17, 16, 4, 15, 14, 7, 8, 2, 12, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { "2", "1 9 hydrophobe", "5 1 2 3 4 5 rings" } } }, count { heavy-atom 9, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }