PC-Compounds ::= { { id { id cid 69331295 }, 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 }, element { o, o, o, 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, 4, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13 }, aid2 { 5, 11, 6, 20, 11, 5, 6, 8, 7, 9, 10, 14, 15, 16, 17, 10, 18, 19, 12, 13, 21, 22, 23 }, order { single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { -11033, 10, -4 }, { 3173, 10, -3 }, { -17653, 10, -4 }, { 10232, 10, -4 }, { 1844, 10, -4 }, { 2339, 10, -3 }, { 6616, 10, -4 }, { 5114, 10, -4 }, { 28162, 10, -4 }, { 19776, 10, -4 }, { -20214, 10, -4 }, { -33686, 10, -4 }, { -44277, 10, -4 }, { 146, 10, -4 }, { 399, 10, -4 }, { -2207, 10, -4 }, { 13124, 10, -4 }, { 3839, 10, -3 }, { 23491, 10, -4 }, { 40416, 10, -4 }, { -3479, 10, -3 }, { -54161, 10, -4 }, { -43467, 10, -4 } }, y { { -1829, 10, -4 }, { 15441, 10, -4 }, { -1729, 10, -4 }, { 7116, 10, -4 }, { -3741, 10, -4 }, { 4961, 10, -4 }, { -16754, 10, -4 }, { 21061, 10, -4 }, { -8052, 10, -4 }, { -18908, 10, -4 }, { -947, 10, -4 }, { 1109, 10, -4 }, { 2271, 10, -4 }, { -25262, 10, -4 }, { 24463, 10, -4 }, { 21714, 10, -4 }, { 28059, 10, -4 }, { -9881, 10, -4 }, { -29041, 10, -4 }, { 12011, 10, -4 }, { 1652, 10, -4 }, { 3781, 10, -4 }, { 1768, 10, -4 } }, z { { 9026, 10, -4 }, { -4121, 10, -4 }, { -13415, 10, -4 }, { 2478, 10, -4 }, { 5001, 10, -4 }, { -162, 10, -3 }, { 3425, 10, -4 }, { 4159, 10, -4 }, { -3195, 10, -4 }, { -67, 10, -3 }, { -1499, 10, -4 }, { 4246, 10, -4 }, { -3814, 10, -4 }, { 5381, 10, -4 }, { -5116, 10, -4 }, { 12279, 10, -4 }, { 6763, 10, -4 }, { -6379, 10, -4 }, { -1893, 10, -4 }, { -6839, 10, -4 }, { 15015, 10, -4 }, { 398, 10, -4 }, { -14616, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0421E95F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 387654, 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 { 20297, 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 { "10980938 120 18412262826627521857", "11031198 65 18335989739278787893", "11206711 2 18119828919097232132", "11471102 20 18409446977211695941", "12654215 9 18334571326355800428", "12932764 1 17632850932619773993", "14251717 144 18411697677724918879", "14911166 2 18337685148139909310", "14993402 34 17846782905593431525", "15219456 202 18114472239822191915", "15775835 57 18340769337752055133", "16945 1 18337401439600804522", "17844478 74 17894638019779597701", "18186145 218 17895478025151367835", "19422 9 18131073701729203059", "20201158 50 18260833665539225963", "20606313 2 18409448080954948472", "20645476 183 17846494885329324271", "20645477 70 18412261697362814287", "20820808 20 18409167740129230992", "22802520 49 17752189605068153445", "23402539 116 17022893579755682943", "23402655 69 18412259515566608325", "25 1 18408886273584251132", "2748010 2 18123207933204671114", "522135 26 18341047433106500639", "528886 8 18412261770039219466", "63268167 104 18342179976763436425", "77492 1 17703516510519183531", "8272917 22 18199475368392332911" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24993, 10, -2 }, { 59, 10, -1 }, { 176, 10, -2 }, { 85, 10, -2 }, { 578, 10, -2 }, { 26, 10, -2 }, { 8, 10, -2 }, { 29, 10, -2 }, { 106, 10, -2 }, { -16, 10, -1 }, { -12, 10, -2 }, { 26, 10, -2 }, { -2, 10, -2 }, { -1, 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 { 521024, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1407, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 15, 6, 18, 10, 11, 9, 14, 5, 16, 7, 13, 2, 17, 8, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.23", "10 -0.15", "11 0.71", "12 -0.14", "13 -0.3", "14 0.15", "18 0.15", "19 0.15", "2 -0.53", "20 0.45", "21 0.15", "22 0.15", "23 0.15", "3 -0.57", "4 -0.14", "5 0.08", "6 0.08", "7 -0.15", "8 0.14", "9 -0.15" } }, { 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 { 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 { "4", "1 13 hydrophobe", "1 2 donor", "1 3 acceptor", "6 4 5 6 7 9 10 rings" } } }, count { heavy-atom 13, 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 3 } } }