PC-Compound ::= { id { id cid 54680429 }, 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 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 8, 9, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 7, 28, 10, 9, 10, 20, 5, 7, 10, 8, 16, 17, 7, 9, 11, 12, 18, 19, 13, 14, 21, 22, 23, 24, 15, 25, 15, 26, 27 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -3874, 10, -4 }, { -17989, 10, -4 }, { 4146, 10, -4 }, { -12027, 10, -4 }, { -26587, 10, -4 }, { 11947, 10, -4 }, { -2101, 10, -4 }, { -34519, 10, -4 }, { 1464, 10, -3 }, { -9022, 10, -4 }, { 22808, 10, -4 }, { -4925, 10, -3 }, { 2768, 10, -3 }, { 35859, 10, -4 }, { 38289, 10, -4 }, { -307, 10, -2 }, { -27958, 10, -4 }, { -30623, 10, -4 }, { -33612, 10, -4 }, { 6445, 10, -4 }, { 21298, 10, -4 }, { -53582, 10, -4 }, { -54823, 10, -4 }, { -50654, 10, -4 }, { 29658, 10, -4 }, { 44127, 10, -4 }, { 48431, 10, -4 }, { -13353, 10, -4 } }, y { { -2363, 10, -3 }, { 22107, 10, -4 }, { 17207, 10, -4 }, { -934, 10, -4 }, { -4112, 10, -4 }, { -5783, 10, -4 }, { -9973, 10, -4 }, { -2639, 10, -4 }, { 793, 10, -3 }, { 13723, 10, -4 }, { -14658, 10, -4 }, { -5647, 10, -4 }, { 12673, 10, -4 }, { -9952, 10, -4 }, { 3689, 10, -4 }, { 2523, 10, -4 }, { -14199, 10, -4 }, { -9523, 10, -4 }, { 7479, 10, -4 }, { 27072, 10, -4 }, { -25384, 10, -4 }, { 127, 10, -3 }, { -4626, 10, -4 }, { -15861, 10, -4 }, { 23322, 10, -4 }, { -16989, 10, -4 }, { 731, 10, -3 }, { -25668, 10, -4 } }, z { { -2999, 10, -4 }, { -3125, 10, -4 }, { -248, 10, -4 }, { -3302, 10, -4 }, { -5405, 10, -4 }, { -56, 10, -3 }, { -2363, 10, -4 }, { 7509, 10, -4 }, { 586, 10, -4 }, { -2271, 10, -4 }, { -105, 10, -4 }, { 5217, 10, -4 }, { 2399, 10, -4 }, { 1686, 10, -4 }, { 298, 10, -3 }, { -13127, 10, -4 }, { -945, 10, -3 }, { 1511, 10, -3 }, { 11612, 10, -4 }, { 561, 10, -4 }, { -1064, 10, -4 }, { -2079, 10, -4 }, { 14582, 10, -4 }, { 1537, 10, -4 }, { 3308, 10, -4 }, { 2073, 10, -4 }, { 4371, 10, -4 }, { -3206, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03425B6D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 32232, 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 { 3047, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10219947 1 18411422830025060299", "10967382 1 18411133675520093966", "11132069 177 18272362096538165283", "11471102 20 18410851083593430071", "11471102 22 18335996319284756155", "12032990 46 18409451349593930774", "12236239 1 17775565373458356231", "12251169 10 18343586269647533779", "13140716 1 18050280663780896040", "13221675 6 18411134757815065686", "14144814 61 18411133615464391898", "14252887 29 18342186556780168107", "14325111 11 18338793416910563492", "15196674 1 18410573950802424680", "15219456 202 18337387150044066205", "15309172 13 18342457045288486351", "15775835 57 18130507517227402090", "16945 1 18339069493081611196", "17844478 74 18260266339098389573", "193761 8 17835237844270008310", "200 152 18130496488605974021", "20261772 1 18343024436454479979", "20510252 161 18272649013433879040", "20645477 70 18340475673948685727", "20871998 22 18269564857389719463", "21267235 1 18410299082134437130", "23184049 59 18341617039948124323", "2334 1 18339074891781707700", "23402539 116 18342444963365992063", "23463225 33 18409448076876362972", "25610 137 18335139799573899941", "26918003 58 17967249814859203259", "2748010 2 18267012869611418268", "5104073 3 18267013973792430456", "53655031 270 18341897393933037641", "537710 114 18336835280826843204", "69090 78 18272082829116843478", "8809292 202 18114186375315285659" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29197, 10, -2 }, { 709, 10, -2 }, { 194, 10, -2 }, { 72, 10, -2 }, { 396, 10, -2 }, { 19, 10, -2 }, { -3, 10, -2 }, { -108, 10, -2 }, { -166, 10, -2 }, { -25, 10, -2 }, { 18, 10, -2 }, { 25, 10, -2 }, { -3, 10, -2 }, { 21, 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 { 623618, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1615, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "19", "1 -0.53", "10 0.62", "11 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "2 -0.57", "20 0.37", "21 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "3 -0.55", "4 -0.12", "5 0.14", "6 0.03", "7 0.05", "9 0.12" } }, { 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 { 2, 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 { "6", "1 1 donor", "1 12 hydrophobe", "1 2 acceptor", "1 3 donor", "6 3 4 6 7 9 10 rings", "6 6 9 11 13 14 15 rings" } } }, count { heavy-atom 15, 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 15 } }