PC-Compounds ::= { { id { id cid 670792 }, 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, 40 }, element { cl, o, o, o, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 20, 15, 23, 14, 17, 7, 16, 17, 8, 14, 28, 9, 10, 11, 12, 11, 24, 12, 25, 26, 27, 14, 15, 18, 19, 29, 30, 31, 22, 20, 32, 21, 33, 21, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, 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, 36, 37, 38, 39, 40 }, conformers { { x { { -66317, 10, -4 }, { -23887, 10, -4 }, { -14865, 10, -4 }, { 54575, 10, -4 }, { 48473, 10, -4 }, { -6844, 10, -4 }, { 34643, 10, -4 }, { 72, 10, -2 }, { 2622, 10, -3 }, { 29237, 10, -4 }, { 12391, 10, -4 }, { 15409, 10, -4 }, { -30546, 10, -4 }, { -16846, 10, -4 }, { -33622, 10, -4 }, { 53825, 10, -4 }, { 57823, 10, -4 }, { -40657, 10, -4 }, { -46807, 10, -4 }, { -53842, 10, -4 }, { -56917, 10, -4 }, { 72488, 10, -4 }, { -21133, 10, -4 }, { 30041, 10, -4 }, { 35238, 10, -4 }, { 6557, 10, -4 }, { 11285, 10, -4 }, { -9771, 10, -4 }, { 4731, 10, -3 }, { 54552, 10, -4 }, { 63705, 10, -4 }, { -38338, 10, -4 }, { -49277, 10, -4 }, { -67146, 10, -4 }, { 76438, 10, -4 }, { 73992, 10, -4 }, { 78026, 10, -4 }, { -29692, 10, -4 }, { -12497, 10, -4 }, { -18752, 10, -4 } }, y { { 1967, 10, -3 }, { -2063, 10, -3 }, { 17563, 10, -4 }, { -17131, 10, -4 }, { 5663, 10, -4 }, { -1501, 10, -4 }, { 3871, 10, -4 }, { 319, 10, -4 }, { 13396, 10, -4 }, { -7443, 10, -4 }, { 11606, 10, -4 }, { -9234, 10, -4 }, { 2415, 10, -4 }, { 6847, 10, -4 }, { -11162, 10, -4 }, { 19594, 10, -4 }, { -5255, 10, -4 }, { 11948, 10, -4 }, { -15206, 10, -4 }, { 7905, 10, -4 }, { -5672, 10, -4 }, { -2044, 10, -4 }, { -2552, 10, -3 }, { 22219, 10, -4 }, { -14829, 10, -4 }, { 19379, 10, -4 }, { -18011, 10, -4 }, { -9892, 10, -4 }, { 26584, 10, -4 }, { 22257, 10, -4 }, { 20357, 10, -4 }, { 2256, 10, -3 }, { -25766, 10, -4 }, { -8968, 10, -4 }, { 2446, 10, -4 }, { 4628, 10, -4 }, { -11282, 10, -4 }, { -3119, 10, -3 }, { -32201, 10, -4 }, { -17325, 10, -4 } }, z { { 4159, 10, -4 }, { -887, 10, -4 }, { -8721, 10, -4 }, { 1303, 10, -4 }, { 877, 10, -4 }, { 2359, 10, -4 }, { 1247, 10, -4 }, { 1984, 10, -4 }, { -449, 10, -3 }, { 7354, 10, -4 }, { -4118, 10, -4 }, { 7725, 10, -4 }, { -614, 10, -4 }, { -2792, 10, -4 }, { 268, 10, -4 }, { -156, 10, -4 }, { 535, 10, -4 }, { 594, 10, -4 }, { 2355, 10, -4 }, { 2681, 10, -4 }, { 3561, 10, -4 }, { -1227, 10, -4 }, { -13996, 10, -4 }, { -9549, 10, -4 }, { 1255, 10, -3 }, { -8819, 10, -4 }, { 12625, 10, -4 }, { 7304, 10, -4 }, { 5186, 10, -4 }, { -10742, 10, -4 }, { 4425, 10, -4 }, { -22, 10, -4 }, { 306, 10, -3 }, { 5185, 10, -4 }, { 7921, 10, -4 }, { -9751, 10, -4 }, { -318, 10, -3 }, { -17789, 10, -4 }, { -1341, 10, -3 }, { -20854, 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 "000A3C4800000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 988044, 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 { 30446, 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 { "10299344 5 18260833695888606170", "10366900 7 16056883532959178003", "10411042 1 17979635960293729903", "11315181 36 17989210360532279665", "11524674 6 17275102833963626831", "11796584 16 17917996096661848070", "12107183 9 17759517764215524457", "12166972 35 17967255308450104732", "12236239 1 18408886252040842937", "12788726 201 17489028141601396801", "13167823 11 18409444804396191498", "13288520 33 18408604773048603373", "14341114 176 18409169917651542416", "14933364 13 18410014342824326032", "15183329 4 18410572877287538554", "15196674 1 18408040736136140322", "15537594 2 17894909607425153666", "15788980 27 18131348626738193678", "16110190 28 18408042931133707437", "17844677 252 18412269445478645296", "1813 80 17022903445406221838", "18681886 176 18411132580482872856", "19141452 34 18412824706933841039", "19489759 90 16988847168311164521", "200 152 18411699906564915441", "20681677 155 18410853287059580019", "21130935 74 18411418418951671242", "21267235 1 18260835929393075371", "220451 1 17458061560456774474", "23035841 295 18334575733271652290", "23402539 116 18201996638474726117", "23522609 53 17970375687778972820", "23536379 177 18412263934876829480", "23559900 14 18271800246054317129", "3004659 81 18408042910291607162", "335352 9 18409729556385606525", "34797466 226 17703239528432088524", "350125 39 18407759218415855244", "3545911 37 18408885122422278552", "4073 2 17968945309276655954", "4214541 1 18410011044215420777", "4325135 7 18260269655519829196", "4463277 17 18335139795315927328", "5104073 3 18334571377800430888", "542803 24 16877943849516785924", "559249 180 18411417310986940111", "59755656 215 18271530810398548686", "59755656 520 18201431463923320687", "7226269 152 17918277528688691137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44763, 10, -2 }, { 1749, 10, -2 }, { 215, 10, -2 }, { 81, 10, -2 }, { 937, 10, -2 }, { 43, 10, -2 }, { 1, 10, -1 }, { -27, 10, -1 }, { -173, 10, -2 }, { -149, 10, -2 }, { 42, 10, -2 }, { -17, 10, -2 }, { 18, 10, -2 }, { -69, 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 { 943201, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2523, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 11, 20, 23, 8, 15, 3, 24, 26, 7, 13, 28, 32, 19, 27, 33, 9, 29, 25, 2, 18, 30, 17, 22, 1, 14, 31, 10, 21, 6, 12, 16, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.09", "14 0.54", "15 0.08", "16 0.3", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.18", "21 -0.15", "22 0.06", "23 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.48", "6 -0.55", "7 0.12", "8 0.12", "9 -0.15" } }, { 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 { 6, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 13 15 18 19 20 21 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 23, 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 2 } } }