PC-Compounds ::= { { id { id cid 6095481 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, 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, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 50, 28, 51, 29, 5, 7, 13, 8, 32, 7, 8, 9, 11, 12, 10, 30, 31, 14, 33, 34, 15, 16, 17, 18, 19, 20, 35, 36, 37, 21, 38, 22, 39, 25, 40, 26, 41, 23, 42, 24, 43, 27, 44, 27, 45, 28, 46, 28, 47, 29, 48, 29, 49 }, order { single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -47619, 10, -4 }, { -47753, 10, -4 }, { 72091, 10, -4 }, { -3755, 10, -4 }, { 9133, 10, -4 }, { 9832, 10, -4 }, { -317, 10, -3 }, { 18122, 10, -4 }, { 15588, 10, -4 }, { 4732, 10, -4 }, { -14738, 10, -4 }, { 31474, 10, -4 }, { -14922, 10, -4 }, { 10712, 10, -4 }, { -20166, 10, -4 }, { -20466, 10, -4 }, { 39381, 10, -4 }, { 38202, 10, -4 }, { -26578, 10, -4 }, { -14575, 10, -4 }, { -31195, 10, -4 }, { -31496, 10, -4 }, { -37555, 10, -4 }, { -25553, 10, -4 }, { 52765, 10, -4 }, { 5157, 10, -3 }, { -3686, 10, -3 }, { -37043, 10, -4 }, { 59842, 10, -4 }, { 20893, 10, -4 }, { 21606, 10, -4 }, { 11706, 10, -4 }, { -1036, 10, -4 }, { -1427, 10, -4 }, { 278, 10, -3 }, { 17192, 10, -4 }, { 16663, 10, -4 }, { -15879, 10, -4 }, { -16402, 10, -4 }, { 36376, 10, -4 }, { 32499, 10, -4 }, { -27272, 10, -4 }, { -5789, 10, -4 }, { -3528, 10, -3 }, { -35861, 10, -4 }, { -46393, 10, -4 }, { -25105, 10, -4 }, { 58813, 10, -4 }, { 56687, 10, -4 }, { -49994, 10, -4 }, { -54808, 10, -4 } }, y { { -38256, 10, -4 }, { 44617, 10, -4 }, { 6804, 10, -4 }, { 10147, 10, -4 }, { 14614, 10, -4 }, { -7961, 10, -4 }, { -3925, 10, -4 }, { 4217, 10, -4 }, { -21698, 10, -4 }, { -32462, 10, -4 }, { -12853, 10, -4 }, { 4858, 10, -4 }, { 18896, 10, -4 }, { -46443, 10, -4 }, { -16546, 10, -4 }, { -17777, 10, -4 }, { -7317, 10, -4 }, { 17734, 10, -4 }, { 15399, 10, -4 }, { 31255, 10, -4 }, { -25066, 10, -4 }, { -26296, 10, -4 }, { 24, 10, -1 }, { 39855, 10, -4 }, { -685, 10, -3 }, { 1855, 10, -3 }, { -29942, 10, -4 }, { 36227, 10, -4 }, { 6217, 10, -4 }, { -23543, 10, -4 }, { -23356, 10, -4 }, { 24361, 10, -4 }, { -32012, 10, -4 }, { -3214, 10, -3 }, { -53988, 10, -4 }, { -48082, 10, -4 }, { -48049, 10, -4 }, { -12821, 10, -4 }, { -15053, 10, -4 }, { -17457, 10, -4 }, { 26929, 10, -4 }, { 6415, 10, -4 }, { 34289, 10, -4 }, { -27829, 10, -4 }, { -30064, 10, -4 }, { 21132, 10, -4 }, { 49357, 10, -4 }, { -15815, 10, -4 }, { 2809, 10, -3 }, { -39713, 10, -4 }, { 40518, 10, -4 } }, z { { 1833, 10, -4 }, { -1156, 10, -4 }, { -549, 10, -4 }, { 177, 10, -4 }, { 913, 10, -4 }, { -437, 10, -4 }, { -476, 10, -4 }, { 193, 10, -4 }, { -373, 10, -4 }, { 1, 10, -4 }, { 127, 10, -4 }, { 7, 10, -4 }, { -158, 10, -4 }, { -219, 10, -4 }, { 12479, 10, -4 }, { -11648, 10, -4 }, { -904, 10, -4 }, { 708, 10, -4 }, { -719, 10, -3 }, { 6531, 10, -4 }, { 1305, 10, -3 }, { -11076, 10, -4 }, { -7524, 10, -4 }, { 6196, 10, -4 }, { -1098, 10, -4 }, { 535, 10, -4 }, { 1273, 10, -4 }, { -832, 10, -4 }, { -381, 10, -4 }, { -9782, 10, -4 }, { 8631, 10, -4 }, { 303, 10, -4 }, { 9234, 10, -4 }, { -8963, 10, -4 }, { 3, 10, -4 }, { 8453, 10, -4 }, { -9268, 10, -4 }, { 21755, 10, -4 }, { -21364, 10, -4 }, { -189, 10, -3 }, { 1411, 10, -4 }, { -13145, 10, -4 }, { 12172, 10, -4 }, { 22733, 10, -4 }, { -20284, 10, -4 }, { -13163, 10, -4 }, { 11449, 10, -4 }, { -1912, 10, -4 }, { 1064, 10, -4 }, { 11152, 10, -4 }, { -645, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005D027900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1390049, 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 { 45672, 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 { "10050765 1 18410575042563206182", "10411042 1 18122625221932835951", "1100329 8 17977100154918082490", "12107183 9 18046899382622165514", "12236239 1 17630337564871640691", "12788726 201 18263352749905395322", "12930653 34 18410014316806719494", "13140716 1 18341054128802714521", "13692114 37 18197476473126670843", "138480 1 16897928259172302879", "13911987 19 18118960545050319046", "14028597 1 17604137203830242931", "14713325 29 18409166614916526891", "14790565 3 18409733984570513964", "14955137 171 17903643230333177131", "15439362 3 17978791208186019108", "15927050 60 18267303136565752583", "17980427 23 17458638830200341628", "1813 80 17983315994633476719", "19301676 85 17406007158358025774", "19427546 62 18122064191819499773", "20642791 105 18410571808030930304", "21033648 29 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10, -2 }, { 88, 10, -2 }, { 1719, 10, -2 }, { 1, 10, -1 }, { -4, 10, -2 }, { -494, 10, -2 }, { 45, 10, -2 }, { -967, 10, -2 }, { -39, 10, -2 }, { -73, 10, -2 }, { 28, 10, -2 }, { 37, 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 { 1252378, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3072, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.53", "11 0.03", "13 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.14", "27 0.08", "28 0.08", "29 0.54", "3 -0.57", "32 0.4", "38 0.15", "39 0.15", "4 -0.2", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.5", "50 0.45", "51 0.45", "6 -0.14", "7 0.07", "8 0.1", "9 0.14" } }, { 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 { 44, 10, -1 } }, { 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 { "9", "1 1 donor", "1 14 hydrophobe", "1 2 donor", "1 3 acceptor", "1 5 donor", "5 4 5 6 7 8 rings", "6 11 15 16 21 22 27 rings", "6 12 17 18 25 26 29 rings", "6 13 19 20 23 24 28 rings" } } }, count { heavy-atom 29, 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 16 } } }