PC-Compounds ::= { { id { id cid 5273755 }, 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, 41 }, element { o, o, o, o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 18, 18, 19, 19, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 9, 10, 16, 23, 12, 31, 20, 24, 17, 32, 13, 21, 25, 9, 12, 13, 15, 11, 14, 18, 19, 16, 14, 26, 17, 27, 17, 20, 28, 22, 29, 21, 22, 30, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, 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, 41 }, conformers { { x { { -2102, 10, -4 }, { -57333, 10, -4 }, { -44307, 10, -4 }, { 45042, 10, -4 }, { -43032, 10, -4 }, { -21257, 10, -4 }, { 60879, 10, -4 }, { -22991, 10, -4 }, { -15811, 10, -4 }, { 4895, 10, -4 }, { 19569, 10, -4 }, { -36955, 10, -4 }, { -15605, 10, -4 }, { -872, 10, -4 }, { -22576, 10, -4 }, { -43696, 10, -4 }, { -36524, 10, -4 }, { 2552, 10, -3 }, { 27562, 10, -4 }, { 39382, 10, -4 }, { 47333, 10, -4 }, { 41424, 10, -4 }, { -63594, 10, -4 }, { 46792, 10, -4 }, { 68258, 10, -4 }, { 462, 10, -3 }, { -17008, 10, -4 }, { 19506, 10, -4 }, { 23334, 10, -4 }, { 47558, 10, -4 }, { -38532, 10, -4 }, { -52608, 10, -4 }, { -6131, 10, -3 }, { -74412, 10, -4 }, { -60401, 10, -4 }, { 37118, 10, -4 }, { 53337, 10, -4 }, { 51468, 10, -4 }, { 66754, 10, -4 }, { 65302, 10, -4 }, { 78876, 10, -4 } }, y { { 4988, 10, -4 }, { 535, 10, -3 }, { -18492, 10, -4 }, { 19419, 10, -4 }, { 28823, 10, -4 }, { -30695, 10, -4 }, { -995, 10, -4 }, { -7279, 10, -4 }, { 4573, 10, -4 }, { -6907, 10, -4 }, { -5326, 10, -4 }, { -7104, 10, -4 }, { -19927, 10, -4 }, { -18945, 10, -4 }, { 16702, 10, -4 }, { 5043, 10, -4 }, { 16921, 10, -4 }, { 6417, 10, -4 }, { -15567, 10, -4 }, { 7907, 10, -4 }, { -2339, 10, -4 }, { -14076, 10, -4 }, { 6974, 10, -4 }, { 2998, 10, -3 }, { -5444, 10, -4 }, { -28212, 10, -4 }, { 25965, 10, -4 }, { 1449, 10, -3 }, { -24769, 10, -4 }, { -22073, 10, -4 }, { -26223, 10, -4 }, { 27119, 10, -4 }, { -1516, 10, -4 }, { 7372, 10, -4 }, { 16302, 10, -4 }, { 33218, 10, -4 }, { 26802, 10, -4 }, { 38421, 10, -4 }, { -16169, 10, -4 }, { 134, 10, -4 }, { -3643, 10, -4 } }, z { { -2112, 10, -4 }, { -1282, 10, -4 }, { 1308, 10, -4 }, { 7562, 10, -4 }, { -4248, 10, -4 }, { 2325, 10, -4 }, { -2652, 10, -4 }, { -342, 10, -4 }, { -1842, 10, -4 }, { -755, 10, -4 }, { -1243, 10, -4 }, { -145, 10, -4 }, { 1008, 10, -4 }, { 681, 10, -4 }, { -3161, 10, -4 }, { -1461, 10, -4 }, { -2967, 10, -4 }, { 3434, 10, -4 }, { -6377, 10, -4 }, { 2981, 10, -4 }, { -2152, 10, -4 }, { -6829, 10, -4 }, { 11419, 10, -4 }, { -1864, 10, -4 }, { 8714, 10, -4 }, { 1863, 10, -4 }, { -4332, 10, -4 }, { 7556, 10, -4 }, { -10321, 10, -4 }, { -10891, 10, -4 }, { 2203, 10, -4 }, { -4357, 10, -4 }, { 1794, 10, -3 }, { 9877, 10, -4 }, { 16173, 10, -4 }, { -5831, 10, -4 }, { -10042, 10, -4 }, { 3278, 10, -4 }, { 10303, 10, -4 }, { 17655, 10, -4 }, { 6823, 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 "0050789B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1078978, 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 { 50781, 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 { "10 15 18259990383080853432", "10319926 262 18338220649020574418", "10411042 1 17904765827932876139", "11405975 8 18335698373614899898", "11595378 159 17313653876339076716", "12107183 9 17901656082383279922", "12236239 1 17385443232885035278", "12390115 104 18198354965917204009", "12403259 415 18335983078080261877", "12596602 18 16370735849821040685", "12838862 33 18335968784956536885", "13402501 40 18413105052513688984", "14341114 176 18409733979795895000", "14790565 3 18268999691856009945", "15042514 8 18262524831278678835", "15196674 1 18411418453052368118", "15961568 22 18041279997525652708", "17844677 252 18409736187677909112", "20645477 56 18407760326469724135", "21033648 29 18339068316224220721", "21065198 57 18410574007259654190", "21236236 1 18341894134528042343", "21279426 13 18196655081831990534", "21315763 129 18411134762394733220", "21315764 268 18333725814809784764", "21421861 104 17605825929521901602", "21859007 373 17679283205555517068", "22224240 67 18409456869660816515", "23227448 37 18339921622840109685", "23402539 116 18411976979458838055", "23559900 14 18343301423501654758", "245318 6 16666002194796706980", "2838139 119 18411973650648044117", "3004659 81 18410011044684984256", "335352 9 18411981360842178326", "34797466 226 17989214745461890788", "350125 39 18410294722737090708", "3545911 37 18412546492158885764", "4073 2 18114465673550581938", "4214541 1 18410573985483780052", "495365 180 17632284688695669890", "5104073 3 18336825411492936650", "5283173 99 18411417297832987048", "59755656 215 18340489972311506358", "59755656 520 17240201040610751018", "9709674 26 18341899588682996798", "9995097 60 18343301470614140250" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4734, 10, -1 }, { 153, 10, -1 }, { 272, 10, -2 }, { 77, 10, -2 }, { 518, 10, -2 }, { 59, 10, -2 }, { 8, 10, -2 }, { 48, 10, -1 }, { 246, 10, -2 }, { -38, 10, -2 }, { -14, 10, -2 }, { 9, 10, -2 }, { 4, 10, -2 }, { 56, 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 { 1039739, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2561, 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 "2010.05.05" }, value ivec { 1, 6, 8, 5, 2, 7, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.16", "10 0.05", "11 0.03", "12 0.08", "13 0.47", "14 -0.14", "15 -0.15", "16 0.08", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 -0.15", "23 0.28", "24 0.28", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "32 0.45", "4 -0.36", "5 -0.53", "6 -0.57", "7 -0.36", "8 0.09", "9 0.08" } }, { 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 { 4, 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 donor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "6 1 8 9 10 13 14 rings", "6 11 18 19 20 21 22 rings", "6 8 9 12 15 16 17 rings" } } }, count { heavy-atom 25, 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 12 } } }