PC-Compounds ::= { { id { id cid 650462 }, 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 { o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24 }, aid2 { 13, 14, 24, 40, 8, 13, 20, 11, 21, 27, 7, 8, 9, 10, 11, 15, 14, 16, 12, 17, 13, 14, 19, 18, 25, 18, 26, 22, 28, 29, 23, 30, 31, 32, 33, 24, 34, 35, 23, 36, 37, 38, 39 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 36, 37, 38, 39, 40 }, conformers { { x { { -30028, 10, -4 }, { 36566, 10, -4 }, { -40159, 10, -4 }, { -7994, 10, -4 }, { -24745, 10, -4 }, { 9135, 10, -4 }, { -81, 10, -3 }, { 5652, 10, -4 }, { 22318, 10, -4 }, { 3947, 10, -4 }, { -13905, 10, -4 }, { 16875, 10, -4 }, { -18, 10, -1 }, { 25995, 10, -4 }, { 15605, 10, -4 }, { 32097, 10, -4 }, { -3267, 10, -4 }, { 2874, 10, -3 }, { 2181, 10, -3 }, { -11695, 10, -4 }, { -37642, 10, -4 }, { 1647, 10, -4 }, { 14091, 10, -4 }, { -46233, 10, -4 }, { 13375, 10, -4 }, { 42327, 10, -4 }, { -22836, 10, -4 }, { -12692, 10, -4 }, { 3628, 10, -3 }, { 3176, 10, -3 }, { -9544, 10, -4 }, { -6147, 10, -4 }, { -22364, 10, -4 }, { -3705, 10, -3 }, { -43188, 10, -4 }, { -4225, 10, -4 }, { 17927, 10, -4 }, { -56158, 10, -4 }, { -47469, 10, -4 }, { -31997, 10, -4 } }, y { { 1989, 10, -3 }, { -10314, 10, -4 }, { -1925, 10, -3 }, { 26847, 10, -4 }, { -5696, 10, -4 }, { 9964, 10, -4 }, { -84, 10, -3 }, { 23462, 10, -4 }, { 6606, 10, -4 }, { -1502, 10, -3 }, { 2667, 10, -4 }, { -18206, 10, -4 }, { 17192, 10, -4 }, { -752, 10, -3 }, { 333, 10, -2 }, { 16464, 10, -4 }, { -25258, 10, -4 }, { 29804, 10, -4 }, { -31334, 10, -4 }, { 40892, 10, -4 }, { -1074, 10, -4 }, { -38338, 10, -4 }, { -41419, 10, -4 }, { -12819, 10, -4 }, { 43886, 10, -4 }, { 1394, 10, -3 }, { -15526, 10, -4 }, { -23361, 10, -4 }, { 37531, 10, -4 }, { -33802, 10, -4 }, { 46315, 10, -4 }, { 45202, 10, -4 }, { 41991, 10, -4 }, { 5542, 10, -4 }, { 339, 10, -3 }, { -46062, 10, -4 }, { -51559, 10, -4 }, { -9381, 10, -4 }, { -20182, 10, -4 }, { -23536, 10, -4 } }, z { { 4192, 10, -4 }, { -1102, 10, -3 }, { -17969, 10, -4 }, { 3741, 10, -4 }, { 1607, 10, -4 }, { 471, 10, -4 }, { 2463, 10, -4 }, { 1665, 10, -4 }, { -3072, 10, -4 }, { 3657, 10, -4 }, { 2447, 10, -4 }, { -854, 10, -4 }, { 3468, 10, -4 }, { -5498, 10, -4 }, { 252, 10, -4 }, { -4694, 10, -4 }, { 10042, 10, -4 }, { -2837, 10, -4 }, { -262, 10, -4 }, { 5378, 10, -4 }, { -2471, 10, -4 }, { 10735, 10, -4 }, { 5396, 10, -4 }, { -6836, 10, -4 }, { 1238, 10, -4 }, { -7341, 10, -4 }, { 24, 10, -3 }, { 15092, 10, -4 }, { -4015, 10, -4 }, { -3869, 10, -4 }, { -3882, 10, -4 }, { 13771, 10, -4 }, { 7525, 10, -4 }, { -11216, 10, -4 }, { 5864, 10, -4 }, { 15622, 10, -4 }, { 5978, 10, -4 }, { -9906, 10, -4 }, { 118, 10, -3 }, { -14909, 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 "0009ECDE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1002369, 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 { 50838, 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 16317500443896563482", "10411042 1 18049162164119269107", "10616163 171 15597520378140115666", "10675989 125 18409438198853132661", "10693767 8 18130499846643347775", "108634 29 17834400398841399078", "10906281 52 18052550051417638480", "10967382 1 18266748059018255536", "1100329 8 17471298353152027776", "11578080 2 17628329611577643465", "12553582 1 17833271917611718939", "12730499 353 18189049949599013031", "13004483 165 17253416912852445819", "13140716 1 18264502843621537538", "13402501 40 17542225005551495299", "138480 1 18192997010851559032", "14081887 123 17256506540895820298", "14178342 30 18195232331102687144", "14363568 33 13299282596171295536", "14790565 3 18121244192289577441", "15042514 8 17905893935558001264", "16110190 28 14150722453945661363", "16728300 4 17462524444179242976", "16945 1 18337122176363238392", "19319366 153 16888955217824778410", "19591789 44 18265629834059455683", "20775438 99 17615917289980313093", "20905425 154 18198906915894475196", "21197605 99 17114674467362309667", "21421861 104 18263927648700420785", "21634736 98 18341049631686898167", "22182313 1 17045714201547213468", "2334 1 18410583902447650800", "238 59 18409168852447132955", "2748010 2 17188135033382383072", "34934 24 17833552293276911016", "352729 6 17978236289552175576", "4409770 3 17399795394095335878", "484989 97 17686903125936517007", "70251023 43 18271816687490131047", "7471813 234 18195503931865616831", "7832392 63 17833834867469902442", "90525 40 16030704891145798010" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46634, 10, -2 }, { 584, 10, -2 }, { 575, 10, -2 }, { 94, 10, -2 }, { 352, 10, -2 }, { 264, 10, -2 }, { -16, 10, -2 }, { -289, 10, -2 }, { -258, 10, -2 }, { -5, 10, -2 }, { 146, 10, -2 }, { 55, 10, -2 }, { 27, 10, -2 }, { 98, 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 { 1046785, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2444, 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 { 2, 6, 4, 5, 3, 8, 1, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 0.03", "11 0.11", "12 0.09", "13 0.62", "14 0.4", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.3", "21 0.37", "22 -0.15", "23 -0.15", "24 0.28", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "36 0.15", "37 0.15", "4 -0.48", "40 0.4", "5 -0.87", "6 0.03", "7 -0.06", "8 0.12", "9 0.09" } }, { 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 { 3, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 cation", "1 5 donor", "6 10 12 17 19 22 23 rings", "6 4 6 7 8 11 13 rings", "6 6 7 9 10 12 14 rings", "6 6 8 9 15 16 18 rings" } } }, count { heavy-atom 24, 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 } } }