PC-Compounds ::= { { id { id cid 5268 }, 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, 52, 53 }, element { o, o, o, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 12, 16, 20, 17, 23, 7, 13, 15, 10, 11, 14, 12, 13, 41, 8, 9, 12, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 37, 38, 16, 39, 40, 18, 19, 17, 42, 43, 44, 21, 45, 22, 46, 23, 25, 24, 47, 24, 48, 26, 49, 27, 50, 28, 51, 28, 52, 53 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 2, top 14, bottom 17, below 42, parity any, type tetrahedral } }, 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, 52, 53 }, conformers { { x { { -21655, 10, -4 }, { 39547, 10, -4 }, { 34532, 10, -4 }, { -37794, 10, -4 }, { 2636, 10, -4 }, { -42204, 10, -4 }, { -25132, 10, -4 }, { -13894, 10, -4 }, { -21271, 10, -4 }, { -39, 10, -4 }, { -6914, 10, -4 }, { -28978, 10, -4 }, { -48316, 10, -4 }, { 16346, 10, -4 }, { -4038, 10, -3 }, { 26466, 10, -4 }, { 25465, 10, -4 }, { -5315, 10, -3 }, { -30412, 10, -4 }, { 49439, 10, -4 }, { -5575, 10, -3 }, { -33011, 10, -4 }, { 4699, 10, -3 }, { -4568, 10, -3 }, { 62417, 10, -4 }, { 57447, 10, -4 }, { 72893, 10, -4 }, { 70403, 10, -4 }, { -13412, 10, -4 }, { -15936, 10, -4 }, { -28117, 10, -4 }, { -22356, 10, -4 }, { 95, 10, -3 }, { 6817, 10, -4 }, { -4591, 10, -4 }, { -6176, 10, -4 }, { -51695, 10, -4 }, { -5677, 10, -3 }, { 18347, 10, -4 }, { 17887, 10, -4 }, { -47079, 10, -4 }, { 25587, 10, -4 }, { 15468, 10, -4 }, { 27829, 10, -4 }, { -61343, 10, -4 }, { -20362, 10, -4 }, { -65613, 10, -4 }, { -25177, 10, -4 }, { -47705, 10, -4 }, { 6443, 10, -3 }, { 5561, 10, -3 }, { 82997, 10, -4 }, { 7857, 10, -3 } }, y { { -35534, 10, -4 }, { -10142, 10, -4 }, { 16458, 10, -4 }, { -3996, 10, -4 }, { -9269, 10, -4 }, { -25621, 10, -4 }, { -11451, 10, -4 }, { -6679, 10, -4 }, { -11828, 10, -4 }, { -11795, 10, -4 }, { -16592, 10, -4 }, { -25743, 10, -4 }, { -12764, 10, -4 }, { -13152, 10, -4 }, { 9483, 10, -4 }, { -553, 10, -3 }, { 9481, 10, -4 }, { 15178, 10, -4 }, { 1838, 10, -3 }, { -2093, 10, -4 }, { 28721, 10, -4 }, { 31922, 10, -4 }, { 10757, 10, -4 }, { 37093, 10, -4 }, { -7207, 10, -4 }, { 18334, 10, -4 }, { 43, 10, -3 }, { 1316, 10, -3 }, { 4235, 10, -4 }, { -99, 10, -2 }, { -18396, 10, -4 }, { -2019, 10, -4 }, { -22459, 10, -4 }, { -6413, 10, -4 }, { -14925, 10, -4 }, { -27407, 10, -4 }, { -9936, 10, -4 }, { -13521, 10, -4 }, { -1116, 10, -3 }, { -23949, 10, -4 }, { -33917, 10, -4 }, { -7905, 10, -4 }, { 13317, 10, -4 }, { 12142, 10, -4 }, { 9092, 10, -4 }, { 15017, 10, -4 }, { 32754, 10, -4 }, { 38448, 10, -4 }, { 47637, 10, -4 }, { -17146, 10, -4 }, { 28292, 10, -4 }, { -3557, 10, -4 }, { 19068, 10, -4 } }, z { { -4928, 10, -4 }, { 6616, 10, -4 }, { -327, 10, -3 }, { -312, 10, -3 }, { 8046, 10, -4 }, { -9021, 10, -4 }, { -858, 10, -4 }, { -10235, 10, -4 }, { 14039, 10, -4 }, { -6164, 10, -4 }, { 16448, 10, -4 }, { -5059, 10, -4 }, { -8129, 10, -4 }, { 11391, 10, -4 }, { -1044, 10, -4 }, { 2963, 10, -4 }, { 5329, 10, -4 }, { -3668, 10, -4 }, { 384, 10, -3 }, { 161, 10, -3 }, { -157, 10, -3 }, { 5938, 10, -4 }, { -3282, 10, -4 }, { 3234, 10, -4 }, { 1632, 10, -4 }, { -856, 10, -3 }, { -3521, 10, -4 }, { -866, 10, -3 }, { -10745, 10, -4 }, { -20538, 10, -4 }, { 19577, 10, -4 }, { 1875, 10, -3 }, { -8545, 10, -4 }, { -12755, 10, -4 }, { 27044, 10, -4 }, { 14745, 10, -4 }, { -1815, 10, -3 }, { -1216, 10, -4 }, { 22006, 10, -4 }, { 1005, 10, -3 }, { -12252, 10, -4 }, { -7693, 10, -4 }, { 3072, 10, -4 }, { 15714, 10, -4 }, { -742, 10, -3 }, { 6155, 10, -4 }, { -3673, 10, -4 }, { 9681, 10, -4 }, { 4868, 10, -4 }, { 5535, 10, -4 }, { -12501, 10, -4 }, { -3573, 10, -4 }, { -12704, 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 "0000149400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 927101, 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 { 55869, 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 { "10165383 225 17917437493642169763", "10411042 1 18052253201217884535", "10454371 7 18341897393680323821", "10595046 47 18336824286227666382", "10670039 82 18411411817528667677", "10730089 173 18412826876208868873", "11763715 3 17688042219935310255", "12107183 9 18048589331535432994", "12107698 1 18341611585070763317", "12788726 201 18337096978207604475", "12895837 130 18335990821674233253", "13167372 99 18335420150039221344", "13690498 29 17986948742466151471", "13782708 43 16987428900937563279", "14251764 75 17981052912321474577", "14257110 125 18336547119182248921", "14840074 17 17749113249017634053", "14856354 85 18269840981075180215", "15064981 113 18129366129763657478", "15064981 194 18042135421713392359", "15163728 17 18200320896917777519", "15183329 4 18413109459666683652", "15198563 99 18198889470808198295", "15297060 5 18130509635211093753", "15348495 7 11169910611190761782", "15419008 42 17844815780913190854", "15604295 49 18200588237738405560", "1577012 14 18334574638355814872", "15876981 60 18337674230164166989", "16126227 98 18271250413717417161", "16991971 28 17984125236168284967", "16992828 155 17968933081331484093", "17844677 252 18339366378633069028", "17913733 40 15285355103031411568", "18608769 82 18335147522615915913", "19611394 137 18042701649079931595", "20101258 96 18050569840114542555", "21033650 10 18267047040692790220", "21236236 1 18408886247693245044", "21756936 100 18113903753861622243", "21859007 373 17988065743669878488", "22122407 14 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17530972358490845211", "7808743 9 18339920416481969377" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54368, 10, -2 }, { 175, 10, -1 }, { 368, 10, -2 }, { 109, 10, -2 }, { 2491, 10, -2 }, { 116, 10, -2 }, { 2, 10, -1 }, { 1014, 10, -2 }, { -398, 10, -2 }, { -686, 10, -2 }, { -11, 10, -2 }, { -13, 10, -2 }, { -39, 10, -2 }, { -188, 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 { 1187745, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 293, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 1, 35, 24, 32, 15, 12, 30, 8, 2, 28, 19, 22, 11, 34, 29, 33, 20, 25, 14, 31, 23, 10, 18, 26, 6, 16, 9, 21, 4, 5, 27, 17, 13, 7, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.57", "10 0.27", "11 0.27", "12 0.57", "13 0.67", "14 0.27", "15 0.1", "16 0.28", "17 0.28", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.36", "4 -0.84", "41 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.73", "7 0.43" } }, { 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 { 54, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 donor", "5 4 6 7 12 13 rings", "6 15 18 19 21 22 24 rings", "6 2 3 16 17 20 23 rings", "6 20 23 25 26 27 28 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }