PC-Compounds ::= { { id { id cid 658225 }, 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, n, n, n, 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, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 9, 5, 9, 12, 6, 8, 10, 20, 31, 8, 11, 7, 9, 10, 14, 13, 15, 16, 21, 22, 23, 24, 17, 25, 18, 26, 19, 27, 17, 28, 29, 19, 30, 32, 33, 34, 35 }, order { double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 5228, 10, -4 }, { -16622, 10, -4 }, { -4889, 10, -4 }, { 20817, 10, -4 }, { -24878, 10, -4 }, { 2743, 10, -4 }, { 17304, 10, -4 }, { -18729, 10, -4 }, { -276, 10, -3 }, { 25813, 10, -4 }, { -38863, 10, -4 }, { -22693, 10, -4 }, { -26584, 10, -4 }, { 22413, 10, -4 }, { 39484, 10, -4 }, { -46583, 10, -4 }, { -40446, 10, -4 }, { 36084, 10, -4 }, { 44619, 10, -4 }, { 28544, 10, -4 }, { -44066, 10, -4 }, { -29569, 10, -4 }, { -15111, 10, -4 }, { -27993, 10, -4 }, { -21881, 10, -4 }, { 15858, 10, -4 }, { 464, 10, -2 }, { -5739, 10, -3 }, { -46427, 10, -4 }, { 40082, 10, -4 }, { 10738, 10, -4 }, { 55259, 10, -4 }, { 36463, 10, -4 }, { 22103, 10, -4 }, { 32977, 10, -4 } }, y { { 23215, 10, -4 }, { 15138, 10, -4 }, { -10493, 10, -4 }, { -856, 10, -4 }, { 3684, 10, -4 }, { -171, 10, -4 }, { -2375, 10, -4 }, { -8858, 10, -4 }, { 13935, 10, -4 }, { -2664, 10, -4 }, { 4531, 10, -4 }, { 2838, 10, -3 }, { -20333, 10, -4 }, { -4174, 10, -4 }, { -4761, 10, -4 }, { -6961, 10, -4 }, { -194, 10, -2 }, { -627, 10, -3 }, { -6562, 10, -4 }, { 4996, 10, -4 }, { 14049, 10, -4 }, { 28824, 10, -4 }, { 36143, 10, -4 }, { 3044, 10, -3 }, { -30121, 10, -4 }, { -3963, 10, -4 }, { -5141, 10, -4 }, { -6169, 10, -4 }, { -28354, 10, -4 }, { -7677, 10, -4 }, { -934, 10, -4 }, { -8215, 10, -4 }, { -1746, 10, -4 }, { 7013, 10, -4 }, { 14519, 10, -4 } }, z { { -3672, 10, -4 }, { -2627, 10, -4 }, { -1238, 10, -4 }, { 19626, 10, -4 }, { -963, 10, -4 }, { -2913, 10, -4 }, { -4496, 10, -4 }, { -132, 10, -4 }, { -3198, 10, -4 }, { 6536, 10, -4 }, { 7, 10, -4 }, { -3299, 10, -4 }, { 168, 10, -3 }, { -17337, 10, -4 }, { 472, 10, -3 }, { 1803, 10, -4 }, { 2653, 10, -4 }, { -19151, 10, -4 }, { -8124, 10, -4 }, { 30124, 10, -4 }, { -569, 10, -4 }, { -11802, 10, -4 }, { -4684, 10, -4 }, { 6053, 10, -4 }, { 231, 10, -3 }, { -26004, 10, -4 }, { 13086, 10, -4 }, { 255, 10, -3 }, { 405, 10, -3 }, { -29151, 10, -4 }, { 20753, 10, -4 }, { -954, 10, -3 }, { 33535, 10, -4 }, { 38746, 10, -4 }, { 27031, 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 "000A0B3100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 768028, 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 { 35549, 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 { "10366900 7 17989486299027120095", "11370993 144 17275113807916024435", "11543360 7 15141243290789215395", "12236239 1 17530969064340774646", "12553582 1 18261392278129579203", "12592029 89 14779263137717791090", "12788726 201 18040436551720872081", "13009979 54 17460577153135773530", "13134695 92 16486971740186272808", "13140716 1 18337680831702785161", "13538477 17 18041554728991426188", "13583140 156 17986649525169048338", "13760787 19 17022625286445157787", "14386348 63 18131637772236611270", "15375462 189 17603301561633333915", "16752209 62 18260822666586637343", "16945 1 18408603635109194821", "17804303 29 18412268345934875253", "18222031 100 18340483482515792575", "18785283 64 17346023602383290864", "19049666 15 17773598204636185088", "19141452 34 17917999408065841631", "19862831 5 17458633323498665446", "200 152 16298386855326580046", "20028762 73 18127983116753316903", "20510252 161 18342178808738280993", "20600515 1 18264755726605118440", "21033648 29 17632567237049922299", "21065201 7 18411137996093981702", "21267235 1 18335997445041337263", "22112679 90 17749669584826530876", "22892500 29 16773797004411722210", "2297311 6 18339940254387329182", "23175994 123 16845020009342629694", "23366157 5 17752490025293773933", "23402539 116 18409448076734101087", "23557571 272 18342743979511404804", "23559900 14 18341051813825508374", "23598291 2 17023749979244416924", "2838139 119 15338286624132981449", "31174 14 17131833174982790466", "3411729 13 18120651598302905128", "474 4 15051148195686677874", "5104073 3 18195258921862402043", "5902787 121 18189331436927421011", "602551 16 18411418397434331106", "603831 33 17385726884945752988", "6049 1 17989486303475120192", "621550 5 17774460303710505812", "7364860 26 18126292084141596965", "7495541 125 18060138752276508554", "7615 1 17168134590481821516", "77492 1 17458348498737263388", "81228 2 18338807723546853321" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39078, 10, -2 }, { 862, 10, -2 }, { 205, 10, -2 }, { 169, 10, -2 }, { 95, 10, -2 }, { 111, 10, -2 }, { -117, 10, -2 }, { -321, 10, -2 }, { -11, 10, -2 }, { 228, 10, -2 }, { 26, 10, -2 }, { -286, 10, -2 }, { 15, 10, -2 }, { 114, 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 { 85518, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2112, 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, 4, 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 -0.57", "10 0.1", "11 -0.15", "12 0.3", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.48", "20 0.37", "21 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.63", "30 0.15", "31 0.4", "32 0.15", "4 -0.87", "5 0.12", "6 0.36", "7 0.09", "8 0.18", "9 0.63" } }, { 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 { "7", "1 1 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 2 3 5 6 8 9 rings", "6 5 8 11 13 16 17 rings", "6 7 10 14 15 18 19 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 } } }