PC-Compounds ::= { { id { id cid 11673547 }, 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, 36, 37, 38, 39 }, element { o, n, n, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 10, 33, 4, 5, 11, 21, 6, 8, 22, 7, 9, 23, 7, 24, 25, 26, 27, 10, 28, 29, 10, 30, 31, 32, 12, 13, 14, 16, 15, 34, 17, 18, 17, 35, 19, 36, 21, 20, 37, 20, 38, 39 }, order { single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 2, top 6, bottom 8, below 22, parity any, type tetrahedral }, tetrahedral { center 5, above 2, top 7, bottom 9, below 23, parity any, type tetrahedral } }, 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, 36, 37, 38, 39 }, conformers { { x { { -36924, 10, -4 }, { -13594, 10, -4 }, { 45861, 10, -4 }, { -22885, 10, -4 }, { -21944, 10, -4 }, { -33585, 10, -4 }, { -32969, 10, -4 }, { -28565, 10, -4 }, { -27535, 10, -4 }, { -35393, 10, -4 }, { -1332, 10, -4 }, { 10967, 10, -4 }, { -387, 10, -4 }, { 23438, 10, -4 }, { 11876, 10, -4 }, { 10686, 10, -4 }, { 23719, 10, -4 }, { 3526, 10, -3 }, { 22529, 10, -4 }, { 34792, 10, -4 }, { 35984, 10, -4 }, { -18199, 10, -4 }, { -165, 10, -2 }, { -43569, 10, -4 }, { -31001, 10, -4 }, { -30108, 10, -4 }, { -42609, 10, -4 }, { -36446, 10, -4 }, { -21655, 10, -4 }, { -19636, 10, -4 }, { -34309, 10, -4 }, { -4548, 10, -3 }, { -41967, 10, -4 }, { -8927, 10, -4 }, { 12038, 10, -4 }, { 1322, 10, -4 }, { 45066, 10, -4 }, { 22174, 10, -4 }, { 44005, 10, -4 } }, y { { 26023, 10, -4 }, { -6659, 10, -4 }, { 26149, 10, -4 }, { -4926, 10, -4 }, { -8015, 10, -4 }, { -15547, 10, -4 }, { -17571, 10, -4 }, { 9366, 10, -4 }, { 598, 10, -3 }, { 11989, 10, -4 }, { -705, 10, -4 }, { -8014, 10, -4 }, { 13462, 10, -4 }, { -1327, 10, -4 }, { 20037, 10, -4 }, { -22044, 10, -4 }, { 12703, 10, -4 }, { -8869, 10, -4 }, { -29378, 10, -4 }, { -22804, 10, -4 }, { 20151, 10, -4 }, { -6681, 10, -4 }, { -12188, 10, -4 }, { -12685, 10, -4 }, { -24979, 10, -4 }, { -27948, 10, -4 }, { -15797, 10, -4 }, { 10256, 10, -4 }, { 17178, 10, -4 }, { 12795, 10, -4 }, { 5276, 10, -4 }, { 7687, 10, -4 }, { 29419, 10, -4 }, { 20048, 10, -4 }, { 30913, 10, -4 }, { -27573, 10, -4 }, { -4181, 10, -4 }, { -40227, 10, -4 }, { -28524, 10, -4 } }, z { { -3833, 10, -4 }, { 1333, 10, -4 }, { 43, 10, -4 }, { 12527, 10, -4 }, { -10627, 10, -4 }, { 9451, 10, -4 }, { -5744, 10, -4 }, { 11517, 10, -4 }, { -13851, 10, -4 }, { -2035, 10, -4 }, { 1036, 10, -4 }, { 236, 10, -4 }, { 153, 10, -3 }, { -42, 10, -4 }, { 1257, 10, -4 }, { -282, 10, -4 }, { 478, 10, -4 }, { -829, 10, -4 }, { -1064, 10, -4 }, { -1337, 10, -4 }, { 237, 10, -4 }, { 22271, 10, -4 }, { -19166, 10, -4 }, { 12906, 10, -4 }, { 14418, 10, -4 }, { -7857, 10, -4 }, { -10615, 10, -4 }, { 19152, 10, -4 }, { 14692, 10, -4 }, { -17187, 10, -4 }, { -22466, 10, -4 }, { -1943, 10, -4 }, { 3756, 10, -4 }, { 1112, 10, -4 }, { 1444, 10, -4 }, { -81, 10, -4 }, { -1069, 10, -4 }, { -1456, 10, -4 }, { -1944, 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 "00B21FCB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 958757, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35548, 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 { "10608611 8 18407759222657821673", "10967382 1 18123188991834568682", "11578080 2 17677041339948115236", "116883 192 17910112409010945894", "12553582 1 18051417262462393826", "12788726 201 17131280043446662113", "13140716 1 18337394846382731314", "13224815 77 18410012164922141264", "13296908 3 18410293605412746867", "13944108 23 16241508796716252909", "14022347 108 17762627187499693846", "14223421 5 18336553810403692619", "14790565 3 18265060317835275068", "15042514 8 17185313141596431226", "15196674 1 18410575097584949560", "15219456 202 18334295378859406033", "15309172 13 18193840568293327104", "15442244 35 18269274551875748121", "16945 1 18267022756478310434", "17492 89 18412544314474265063", "18186145 218 18271817847257310284", "19049666 15 18261114054100051475", "19591789 44 17329996205473005994", "200 152 18129093588904412671", "20645477 70 18272086080538773878", "21033648 29 17314223372440057285", "21501502 16 18411133636865414279", "21524375 3 17984427609690011140", "221490 88 18409454674136377994", "22393880 68 18342462555973932388", "2334 1 18411982498354390186", "23366157 5 18186520990944417746", "23419403 2 14423976751413109818", "23557571 272 17385448738800811927", "23559900 14 18267860597751254378", "2748010 2 18408606980624928718", "335352 9 18194682553518375094", "34934 24 18194116322379153682", "350125 39 18410862079005418635", "5104073 3 18408888429578648417", "543358 83 18268150855709062940", "59755656 215 18337956821357542215", "6287921 2 18115041812530755540", "633830 44 18129958870006096388", "7364860 26 18412826859281934378", "74978 22 18339922610967638319", "77492 1 17632579352852236675", "81228 2 17550110255957459034", "84936 182 18130219449956408264", "90525 40 17846215540461492823", "9709674 26 18410292467431140239", "9981440 41 18266168629633776008" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41634, 10, -2 }, { 777, 10, -2 }, { 312, 10, -2 }, { 97, 10, -2 }, { 93, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { -18, 10, -1 }, { 22, 10, -2 }, { 226, 10, -2 }, { 11, 10, -2 }, { -98, 10, -2 }, { 5, 10, -2 }, { 31, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 924279, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2216, 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 "2010.07.16" }, value ivec { 1, 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 { "22", "1 -0.68", "10 0.28", "11 0.1", "13 -0.15", "15 -0.15", "16 -0.15", "17 0.07", "18 -0.15", "19 -0.15", "2 -0.84", "20 -0.15", "21 0.48", "3 -0.56", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.37", "5 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 22, 10, -1 } }, { 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 1 donor", "1 2 cation", "1 3 acceptor", "6 11 12 13 14 15 17 rings", "6 12 14 16 18 19 20 rings", "8 2 4 5 6 7 8 9 10 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }