PC-Compound ::= { id { id cid 2206 }, 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 }, element { o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 6, 3, 5, 6, 4, 8, 7, 9, 10, 11, 7, 15, 16, 17, 18, 19, 20, 21, 12, 22, 13, 23, 14, 24, 14, 25, 26 }, order { double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -7476, 10, -4 }, { -4496, 10, -4 }, { -13788, 10, -4 }, { -26144, 10, -4 }, { 9505, 10, -4 }, { -11459, 10, -4 }, { -25643, 10, -4 }, { -1267, 10, -3 }, { -3842, 10, -3 }, { 18282, 10, -4 }, { 14658, 10, -4 }, { 32065, 10, -4 }, { 28442, 10, -4 }, { 37145, 10, -4 }, { -33572, 10, -4 }, { -236, 10, -3 }, { -17694, 10, -4 }, { -17408, 10, -4 }, { -36932, 10, -4 }, { -40945, 10, -4 }, { -47033, 10, -4 }, { 14738, 10, -4 }, { 8226, 10, -4 }, { 38849, 10, -4 }, { 32402, 10, -4 }, { 47878, 10, -4 } }, y { { 25568, 10, -4 }, { 1996, 10, -4 }, { -8522, 10, -4 }, { -2849, 10, -4 }, { 131, 10, -4 }, { 14035, 10, -4 }, { 10522, 10, -4 }, { -19401, 10, -4 }, { -111, 10, -2 }, { 10486, 10, -4 }, { -12075, 10, -4 }, { 8655, 10, -4 }, { -13906, 10, -4 }, { -354, 10, -3 }, { 17548, 10, -4 }, { -21966, 10, -4 }, { -16711, 10, -4 }, { -28444, 10, -4 }, { -18535, 10, -4 }, { -16335, 10, -4 }, { -4944, 10, -4 }, { 20021, 10, -4 }, { -20261, 10, -4 }, { 16701, 10, -4 }, { -2337, 10, -3 }, { -4964, 10, -4 } }, z { { 106, 10, -4 }, { -1502, 10, -4 }, { -876, 10, -4 }, { 2095, 10, -4 }, { -389, 10, -4 }, { -22, 10, -4 }, { 2622, 10, -4 }, { -10536, 10, -4 }, { 3826, 10, -4 }, { -3757, 10, -4 }, { 409, 10, -3 }, { -266, 10, -3 }, { 5189, 10, -4 }, { 1814, 10, -4 }, { 4499, 10, -4 }, { -1308, 10, -3 }, { -19901, 10, -4 }, { -6571, 10, -4 }, { 11723, 10, -4 }, { -5449, 10, -4 }, { 6628, 10, -4 }, { -754, 10, -3 }, { 7189, 10, -4 }, { -5343, 10, -4 }, { 8753, 10, -4 }, { 2676, 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 "0000089E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 54083, 10, -3 } }, { 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 { "10967382 1 18337673147515720944", "11132069 177 18201431510656328986", "12032990 46 18409455803496232675", "12251169 10 18272368702313813658", "12932764 1 17989197162145127970", "13221675 6 18410576193028612750", "13380535 76 17979632334575856541", "13581323 91 18272650151452272190", "14144814 61 18410855430321905666", "14325111 11 18409168788022181704", "14993402 34 18271523195447640191", "15076042 46 18268710519579940665", "15309172 13 18201444649019446091", "15375462 189 18338519758610730011", "15375462 478 18407759235426698727", "15442244 35 18120089473225193658", "15490181 8 17621315741236925853", "15669948 3 18272085036951391494", "15775835 57 18413395336573520080", "16945 1 18341604906696986300", "19422 9 18335708221326153970", "200 152 18336816555064688863", "20510252 161 18131636646981553609", "20559304 39 18408887339131727464", "20871998 184 18272088266819441631", "21267235 1 18409177618380237122", "21501502 16 18335987458793721408", "22445834 79 18335699412453861346", "23402539 116 18202273710988489823", "23419403 2 15259955375149121071", "23463225 33 18409451379510943863", "23559900 14 18267858390116841802", "25610 137 18261679258700319400", "2748010 2 17908986500234717326", "3312278 4 18334014982114678649", "465052 167 18267315416278509683", "5104073 3 18409448059780923256", "53812654 25 18342736359838326119", "57096353 35 18334862765772501014", "7364860 26 18341896342051386180" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27228, 10, -2 }, { 601, 10, -2 }, { 201, 10, -2 }, { 75, 10, -2 }, { 73, 10, -2 }, { 46, 10, -2 }, { -7, 10, -2 }, { -124, 10, -2 }, { 77, 10, -2 }, { -53, 10, -2 }, { -16, 10, -2 }, { -4, 10, -2 }, { -21, 10, -2 }, { -47, 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 { 579654, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1521, 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 "2010.05.05" }, value ivec { 1, 3, 2, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "20", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.15", "2 -0.16", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.49", "4 -0.04", "5 0.12", "6 0.62", "7 -0.14", "8 0.37", "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 { 1, 10, 0 } }, { 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", "5 2 3 4 6 7 rings", "6 5 10 11 12 13 14 rings" } } }, count { heavy-atom 14, 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 } }