PC-Compounds ::= { { id { id cid 54684101 }, 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, 30, 31, 32, 33, 34, 35 }, element { o, o, n, c, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 8, 32, 7, 4, 7, 9, 5, 11, 8, 12, 7, 8, 10, 13, 21, 22, 16, 17, 14, 23, 15, 24, 25, 26, 27, 15, 28, 29, 18, 30, 19, 31, 20, 33, 20, 34, 35 }, order { single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 6023, 10, -4 }, { 7387, 10, -4 }, { -13567, 10, -4 }, { -21398, 10, -4 }, { -1495, 10, -3 }, { 7027, 10, -4 }, { 361, 10, -4 }, { -225, 10, -4 }, { -20374, 10, -4 }, { 21769, 10, -4 }, { -35468, 10, -4 }, { -22796, 10, -4 }, { -26441, 10, -4 }, { -43057, 10, -4 }, { -36724, 10, -4 }, { 28521, 10, -4 }, { 28948, 10, -4 }, { 42454, 10, -4 }, { 42879, 10, -4 }, { 49634, 10, -4 }, { -27833, 10, -4 }, { -13192, 10, -4 }, { -41027, 10, -4 }, { -18302, 10, -4 }, { -1864, 10, -3 }, { -33794, 10, -4 }, { -31397, 10, -4 }, { -53898, 10, -4 }, { -42583, 10, -4 }, { 23063, 10, -4 }, { 23826, 10, -4 }, { 338, 10, -4 }, { 47713, 10, -4 }, { 4847, 10, -3 }, { 60482, 10, -4 } }, y { { -23818, 10, -4 }, { 23278, 10, -4 }, { 13275, 10, -4 }, { 1324, 10, -4 }, { -11074, 10, -4 }, { -184, 10, -4 }, { 13151, 10, -4 }, { -11474, 10, -4 }, { 261, 10, -2 }, { -828, 10, -4 }, { 1728, 10, -4 }, { -22662, 10, -4 }, { 30936, 10, -4 }, { -9889, 10, -4 }, { -22075, 10, -4 }, { -34, 10, -3 }, { -1922, 10, -4 }, { -949, 10, -4 }, { -2531, 10, -4 }, { -2045, 10, -4 }, { 25355, 10, -4 }, { 33627, 10, -4 }, { 10921, 10, -4 }, { -32419, 10, -4 }, { 32378, 10, -4 }, { 24077, 10, -4 }, { 40577, 10, -4 }, { -9381, 10, -4 }, { -31145, 10, -4 }, { 52, 10, -3 }, { -2307, 10, -4 }, { -30511, 10, -4 }, { -568, 10, -4 }, { -3383, 10, -4 }, { -2519, 10, -4 } }, z { { -1022, 10, -4 }, { 2034, 10, -4 }, { 2538, 10, -4 }, { 1566, 10, -4 }, { -88, 10, -4 }, { 266, 10, -4 }, { 1661, 10, -4 }, { -346, 10, -4 }, { 4248, 10, -4 }, { -37, 10, -4 }, { 2023, 10, -4 }, { -1636, 10, -4 }, { -8761, 10, -4 }, { 677, 10, -4 }, { -1218, 10, -4 }, { -12232, 10, -4 }, { 11871, 10, -4 }, { -12519, 10, -4 }, { 11586, 10, -4 }, { -61, 10, -3 }, { 12237, 10, -4 }, { 7703, 10, -4 }, { 3546, 10, -4 }, { -3283, 10, -4 }, { -1632, 10, -3 }, { -13027, 10, -4 }, { -7221, 10, -4 }, { 1064, 10, -4 }, { -2384, 10, -4 }, { -21597, 10, -4 }, { 21455, 10, -4 }, { 3102, 10, -4 }, { -22014, 10, -4 }, { 20858, 10, -4 }, { -832, 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 "034269C500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 663324, 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 { 25394, 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 { "10319926 262 18198038349897503298", "10411042 1 18194682807381121579", "10493431 412 18126858092760761769", "10498660 4 18339362946817419652", "10646746 165 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"Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39487, 10, -2 }, { 856, 10, -2 }, { 275, 10, -2 }, { 97, 10, -2 }, { 57, 10, -1 }, { 141, 10, -2 }, { -6, 10, -2 }, { -193, 10, -2 }, { -23, 10, -2 }, { -367, 10, -2 }, { -28, 10, -2 }, { 94, 10, -2 }, { 1, 10, -1 }, { 6, 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 { 867391, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2132, 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, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.53", "10 0.03", "11 -0.15", "12 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.48", "30 0.15", "31 0.15", "32 0.45", "33 0.15", "34 0.15", "35 0.15", "4 0.12", "5 0.03", "6 -0.01", "7 0.62", "8 0.05", "9 0.3" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 1 donor", "1 2 acceptor", "6 10 16 17 18 19 20 rings", "6 3 4 5 6 7 8 rings", "6 4 5 11 12 14 15 rings" } } }, count { heavy-atom 20, 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 } } }