PC-Compounds ::= { { id { id cid 44237409 }, 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 }, element { cl, s, f, f, f, f, f, f, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 8, 9, 9, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 28, 29, 29 }, aid2 { 30, 10, 11, 13, 25, 18, 18, 18, 19, 19, 19, 16, 36, 14, 15, 20, 35, 26, 28, 17, 18, 19, 21, 22, 23, 24, 23, 31, 24, 32, 33, 34, 26, 27, 28, 29, 37, 30, 30, 38 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -31431, 10, -4 }, { -2877, 10, -3 }, { 47056, 10, -4 }, { 4055, 10, -3 }, { 56311, 10, -4 }, { 27136, 10, -4 }, { 2423, 10, -3 }, { 44272, 10, -4 }, { 39813, 10, -4 }, { -24975, 10, -4 }, { -41127, 10, -4 }, { -41769, 10, -4 }, { -15922, 10, -4 }, { -38593, 10, -4 }, { -39363, 10, -4 }, { 33902, 10, -4 }, { 20906, 10, -4 }, { 44541, 10, -4 }, { 32404, 10, -4 }, { -3397, 10, -4 }, { 13893, 10, -4 }, { 15765, 10, -4 }, { 1743, 10, -4 }, { 3614, 10, -4 }, { -29618, 10, -4 }, { -34153, 10, -4 }, { -25642, 10, -4 }, { -34643, 10, -4 }, { -26118, 10, -4 }, { -30614, 10, -4 }, { 17555, 10, -4 }, { 20922, 10, -4 }, { -3656, 10, -4 }, { -11, 10, -4 }, { -18637, 10, -4 }, { 35223, 10, -4 }, { -21946, 10, -4 }, { -22805, 10, -4 } }, y { { -40587, 10, -4 }, { 2324, 10, -3 }, { 1636, 10, -3 }, { -351, 10, -4 }, { -3223, 10, -4 }, { -20864, 10, -4 }, { -19396, 10, -4 }, { -2186, 10, -3 }, { 3603, 10, -4 }, { 28139, 10, -4 }, { 28194, 10, -4 }, { -10522, 10, -4 }, { 26194, 10, -4 }, { 1299, 10, -4 }, { -21573, 10, -4 }, { -436, 10, -4 }, { 6501, 10, -4 }, { 3071, 10, -4 }, { -15773, 10, -4 }, { 19491, 10, -4 }, { 4389, 10, -4 }, { 15107, 10, -4 }, { 10883, 10, -4 }, { 21603, 10, -4 }, { 5864, 10, -4 }, { -2234, 10, -4 }, { -125, 10, -3 }, { -16773, 10, -4 }, { -15407, 10, -4 }, { -23688, 10, -4 }, { -2301, 10, -4 }, { 17091, 10, -4 }, { 9137, 10, -4 }, { 28468, 10, -4 }, { 27043, 10, -4 }, { -1143, 10, -4 }, { 4123, 10, -4 }, { -19989, 10, -4 } }, z { { 8278, 10, -4 }, { 5378, 10, -4 }, { -7484, 10, -4 }, { -1991, 10, -3 }, { -5208, 10, -4 }, { -7104, 10, -4 }, { 14431, 10, -4 }, { 6368, 10, -4 }, { 15763, 10, -4 }, { 18593, 10, -4 }, { -616, 10, -4 }, { -23318, 10, -4 }, { -5736, 10, -4 }, { -16854, 10, -4 }, { -15333, 10, -4 }, { 3163, 10, -4 }, { 849, 10, -4 }, { -7475, 10, -4 }, { 4266, 10, -4 }, { -3498, 10, -4 }, { -11023, 10, -4 }, { 10548, 10, -4 }, { -13197, 10, -4 }, { 8375, 10, -4 }, { 5848, 10, -4 }, { -4727, 10, -4 }, { 17316, 10, -4 }, { -3761, 10, -4 }, { 18256, 10, -4 }, { 7812, 10, -4 }, { -18743, 10, -4 }, { 19894, 10, -4 }, { -22468, 10, -4 }, { 15961, 10, -4 }, { -1562, 10, -3 }, { 22909, 10, -4 }, { 26038, 10, -4 }, { 27572, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02A3026100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 712052, 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 { 50941, 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 { "10366900 7 18343295998229530785", "10616163 171 18410018727632305946", "11370993 144 16629424470321900773", "11552529 35 18343028795450581928", "12363563 72 18270682107659617885", "12422481 6 18056787381074816611", "12553582 1 18336551598342236177", "12633257 1 18124596379660663274", "12788726 201 18201156555904418553", "13224815 77 18333454218420956158", "13544653 18 18272370935628554241", "13583140 156 16988553564025186168", "13631057 29 18337679736143278596", "13911987 19 16890065128138441445", "14787075 74 18199475544428307568", "14950920 106 13758076337200924663", "15484559 13 14714202573327966188", "15788980 27 14851606587720708856", "17357779 13 18339357573491065761", "20775530 9 17974287926386462603", "23559900 14 18265323079053641777", "23728640 28 18338241449504821689", "3027735 51 18342451509640157319", "46194498 28 16806734086508213575", "469060 322 10807925003738101341", "5309563 4 18050854613362398699", "613672 6 18122607612529811035", "9709674 26 18410291397878457288" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54104, 10, -2 }, { 1039, 10, -2 }, { 368, 10, -2 }, { 178, 10, -2 }, { 845, 10, -2 }, { 109, 10, -2 }, { 25, 10, -2 }, { 387, 10, -2 }, { 208, 10, -2 }, { -385, 10, -2 }, { -106, 10, -2 }, { -102, 10, -2 }, { 15, 10, -2 }, { -55, 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 { 116471, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3031, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 50, 63, 46, 53, 75, 9, 37, 24, 8, 64, 47, 45, 73, 56, 3, 7, 79, 68, 60, 23, 49, 40, 78, 39, 5, 48, 17, 25, 2, 41, 15, 35, 13, 42, 72, 6, 31, 77, 65, 10, 26, 69, 76, 32, 34, 71, 30, 4, 70, 74, 36, 16, 33, 18, 57, 61, 21, 29, 59, 12, 51, 80, 22, 66, 58, 62, 67, 11, 28, 20, 14, 55, 44, 43, 38, 54, 52, 27, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 -0.65", "11 -0.65", "12 0.24", "13 -0.76", "14 -0.41", "15 -0.41", "16 0.42", "17 -0.14", "18 1.02", "19 1.02", "2 1.45", "20 0.2", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.01", "26 0.29", "27 -0.15", "28 0.29", "29 -0.15", "3 -0.34", "30 0.18", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.42", "36 0.4", "37 0.15", "38 0.15", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.68" } }, { 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 { 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 { "10", "1 10 acceptor", "1 11 acceptor", "1 13 donor", "1 14 acceptor", "1 15 acceptor", "1 9 acceptor", "1 9 donor", "5 12 14 15 26 28 rings", "6 17 20 21 22 23 24 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 30, 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 1 } } }