PC-Compounds ::= { { id { id cid 10359384 }, 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 }, element { o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 24, 24, 24 }, aid2 { 9, 11, 13, 29, 15, 30, 23, 24, 14, 19, 31, 20, 32, 21, 33, 12, 13, 11, 14, 15, 18, 16, 17, 14, 22, 20, 25, 19, 26, 21, 27, 23, 23, 22, 28, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -7939, 10, -4 }, { 2547, 10, -4 }, { -48922, 10, -4 }, { 55029, 10, -4 }, { -25221, 10, -4 }, { 41098, 10, -4 }, { 41594, 10, -4 }, { -50202, 10, -4 }, { -301, 10, -4 }, { -28112, 10, -4 }, { -21596, 10, -4 }, { 14188, 10, -4 }, { -5341, 10, -4 }, { -20061, 10, -4 }, { -4207, 10, -3 }, { 21177, 10, -4 }, { 20926, 10, -4 }, { -29007, 10, -4 }, { 34641, 10, -4 }, { 34892, 10, -4 }, { -42945, 10, -4 }, { -4946, 10, -3 }, { 41623, 10, -4 }, { 6346, 10, -3 }, { 16004, 10, -4 }, { 15557, 10, -4 }, { -23954, 10, -4 }, { -60325, 10, -4 }, { 11921, 10, -4 }, { -42794, 10, -4 }, { 50508, 10, -4 }, { 49575, 10, -4 }, { -59666, 10, -4 }, { 5835, 10, -3 }, { 67619, 10, -4 }, { 71793, 10, -4 } }, y { { -859, 10, -3 }, { 26749, 10, -4 }, { 17274, 10, -4 }, { -728, 10, -3 }, { 28312, 10, -4 }, { -4617, 10, -4 }, { -4873, 10, -4 }, { -3019, 10, -3 }, { 2973, 10, -4 }, { 4906, 10, -4 }, { -7407, 10, -4 }, { 288, 10, -4 }, { 15448, 10, -4 }, { 17216, 10, -4 }, { 5503, 10, -4 }, { -1046, 10, -4 }, { -921, 10, -4 }, { -19225, 10, -4 }, { -3462, 10, -4 }, { -3586, 10, -4 }, { -18673, 10, -4 }, { -6332, 10, -4 }, { -4795, 10, -4 }, { 2328, 10, -4 }, { -122, 10, -4 }, { 101, 10, -4 }, { -2885, 10, -3 }, { -5884, 10, -4 }, { 24229, 10, -4 }, { 24783, 10, -4 }, { -6353, 10, -4 }, { -10191, 10, -4 }, { -27954, 10, -4 }, { 1179, 10, -3 }, { -1852, 10, -4 }, { 4434, 10, -4 } }, z { { 12, 10, -3 }, { 183, 10, -4 }, { -372, 10, -4 }, { 1002, 10, -4 }, { -79, 10, -4 }, { 24792, 10, -4 }, { -23097, 10, -4 }, { -536, 10, -4 }, { 374, 10, -4 }, { -112, 10, -4 }, { -57, 10, -4 }, { 539, 10, -4 }, { 258, 10, -4 }, { 2, 10, -3 }, { -307, 10, -4 }, { -11462, 10, -4 }, { 12695, 10, -4 }, { -204, 10, -4 }, { 12851, 10, -4 }, { -11306, 10, -4 }, { -396, 10, -4 }, { -447, 10, -4 }, { 851, 10, -4 }, { -5312, 10, -4 }, { -20988, 10, -4 }, { 22102, 10, -4 }, { -167, 10, -4 }, { -598, 10, -4 }, { 32, 10, -3 }, { -219, 10, -4 }, { 23024, 10, -4 }, { -21549, 10, -4 }, { -66, 10, -3 }, { -7413, 10, -4 }, { -14522, 10, -4 }, { 1463, 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 "009E125800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 837292, 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 { 55852, 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 18198602381861014178", "10411042 1 18194683890208479527", "10595046 47 18334017203182424436", "11370993 144 16773807961021026339", "11552529 35 14332258935929311205", "11796584 16 18126287437810019510", "12107183 9 17540244351079887970", "12236239 1 17749390343369665186", "12403259 415 17632571656724211408", "12553582 1 18408606985199698323", "12616971 3 17240486883637175222", "12788726 201 18188208698048287705", "13140716 1 18340204193856686393", "13288520 33 18411420631160086343", "13675066 3 17775281690272265387", "13782708 43 17775007852164639294", "14386348 63 17847063268226398950", "15196674 1 18410855507710736961", "15961568 22 18337948021645708232", "16752209 62 18334857212290434443", "17138139 8 17605267591419435578", "17349148 13 17749385949301883442", "17804303 29 18413387648824867769", "17844677 252 18341899622826002521", "18222031 100 18270109231709844639", "18681886 176 18335985354897809492", "19141452 34 17632295722429905775", "200 152 16732982007401692012", "20511986 3 17749096786513060884", "21033648 29 17203315689678694642", "21033650 10 18046370568841939612", "21054139 6 18040152942161395322", "21065201 7 18342458088944303842", "21267235 1 18337114561866556283", "2297311 6 18342745121445009302", "23175994 123 17203330018238246233", "23366157 5 17898008181711832077", "23402539 116 18408884035837731438", "23557571 272 18202002084314117040", "23559900 14 18343302556935054060", "2838139 119 14835573410939096593", "3004659 81 18114459054304222055", "335352 9 18410289230022389733", "3411729 13 18124588936957996056", "34797466 226 18131082558484764788", "474 4 17023762246167270180", "5104073 3 18341050817525172857", "573450 72 18187921751008499755", "602551 16 18413102866507139450", "67856867 119 18188496890607212876", "6823239 73 18272083920603026616", "7495541 125 18059855082608478648", "77492 1 17676210130700891440", "7970288 3 18338515373545085959" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44695, 10, -2 }, { 1278, 10, -2 }, { 221, 10, -2 }, { 125, 10, -2 }, { 616, 10, -2 }, { 54, 10, -2 }, { 16, 10, -2 }, { -43, 10, -1 }, { -82, 10, -2 }, { -401, 10, -2 }, { -3, 10, -2 }, { 24, 10, -1 }, { -25, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 996922, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2367, 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, 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 { "33", "1 -0.16", "10 0.09", "11 0.08", "12 0.03", "13 0.09", "14 0.47", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 0.08", "21 0.08", "22 -0.15", "23 0.08", "24 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "32 0.45", "33 0.45", "4 -0.36", "5 -0.57", "6 -0.53", "7 -0.53", "8 -0.53", "9 0.05" } }, { 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 { 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 { "11", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "6 1 9 10 11 13 14 rings", "6 10 11 15 18 21 22 rings", "6 12 16 17 19 20 23 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 180 } } }