PC-Compound ::= { id { id cid 8748 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 2, 24, 4, 5, 8, 6, 7, 9, 12, 6, 13, 14, 7, 15, 16, 17, 18, 19, 20, 21, 22, 23, 10, 11, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { -20764, 10, -4 }, { -19842, 10, -4 }, { 9678, 10, -4 }, { -12328, 10, -4 }, { -12297, 10, -4 }, { 2267, 10, -4 }, { 2285, 10, -4 }, { -3408, 10, -3 }, { 23821, 10, -4 }, { 34529, 10, -4 }, { 26731, 10, -4 }, { 9737, 10, -4 }, { -17215, 10, -4 }, { -12587, 10, -4 }, { -12562, 10, -4 }, { -1719, 10, -3 }, { 7252, 10, -4 }, { 2459, 10, -4 }, { 2456, 10, -4 }, { 7294, 10, -4 }, { -39679, 10, -4 }, { -396, 10, -2 }, { -34122, 10, -4 }, { -2556, 10, -3 }, { 3366, 10, -3 }, { 33634, 10, -4 }, { 44577, 10, -4 }, { 37024, 10, -4 }, { 19039, 10, -4 } }, y { { 577, 10, -4 }, { -39, 10, -4 }, { -158, 10, -4 }, { 12456, 10, -4 }, { -1281, 10, -3 }, { 1261, 10, -3 }, { -12628, 10, -4 }, { -194, 10, -4 }, { 26, 10, -4 }, { -308, 10, -4 }, { 468, 10, -4 }, { -527, 10, -4 }, { 21525, 10, -4 }, { 12973, 10, -4 }, { -14069, 10, -4 }, { -2158, 10, -3 }, { 21399, 10, -4 }, { 13939, 10, -4 }, { -13208, 10, -4 }, { -2168, 10, -3 }, { -8775, 10, -4 }, { 8762, 10, -4 }, { -694, 10, -4 }, { 8698, 10, -4 }, { -9408, 10, -4 }, { 8367, 10, -4 }, { -149, 10, -4 }, { 596, 10, -4 }, { 712, 10, -4 } }, z { { 14232, 10, -4 }, { -32, 10, -4 }, { -4403, 10, -4 }, { -4843, 10, -4 }, { -4025, 10, -4 }, { -226, 10, -4 }, { 622, 10, -4 }, { -5622, 10, -4 }, { 57, 10, -3 }, { -9928, 10, -4 }, { 13656, 10, -4 }, { -15388, 10, -4 }, { -1067, 10, -4 }, { -15803, 10, -4 }, { -14922, 10, -4 }, { 391, 10, -4 }, { -4511, 10, -4 }, { 10664, 10, -4 }, { 11577, 10, -4 }, { -3045, 10, -4 }, { -1731, 10, -4 }, { -255, 10, -3 }, { -16558, 10, -4 }, { 166, 10, -2 }, { -15956, 10, -4 }, { -16549, 10, -4 }, { -5575, 10, -4 }, { 17093, 10, -4 }, { 21296, 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 "0000222C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 205974, 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 18411132558543818897", "11062470 55 16877661253601044997", "12932764 1 18201434757735968262", "13024252 1 17095241427867934943", "14993402 34 18408886256362060855", "15310529 11 16588021320611610772", "15775835 57 18410852153072045666", "16945 1 18409728465036307263", "20645464 45 17917135174482263394", "20645476 183 17531253893344396350", "20653085 51 15267074630812365706", "21293036 1 18408886256288227285", "23235685 24 18410292501600630327", "23402539 116 14979676551246791561", "23552423 10 17825387650383182580", "2748010 2 18121494927968013855", "29004967 10 15140959560854148828", "3248919 1 16877935036386228472", "369184 2 18340193146351169434", "5084963 1 18131070437153008108", "57812782 119 15985104106635758686", "8030462 33 17822007593010393588" } }, { 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 }, { 504, 10, -2 }, { 12, 10, -1 }, { 109, 10, -2 }, { 9, 10, -1 }, { 1, 10, -2 }, { -29, 10, -2 }, { 0, 10, 0 }, { 39, 10, -2 }, { -32, 10, -2 }, { 11, 10, -2 }, { 39, 10, -2 }, { -1, 10, -2 }, { 1, 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 { 433482, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1326, 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 "2010.05.05" }, value ivec { 1, 5, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 -0.68", "10 0.14", "11 -0.3", "2 0.28", "24 0.4", "28 0.15", "29 0.15", "3 0.14", "9 -0.28" } }, { 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 { 22, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "3", "1 1 acceptor", "1 1 donor", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 11, 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 } }