PC-Compounds ::= { { id { id cid 44825295 }, 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 }, element { s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 }, { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 2, 3, 6, 13, 23, 26, 27, 9, 10, 11, 12, 14, 18, 23, 43, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 16, 17, 21, 22, 16, 18, 19, 36, 20, 37, 20, 23, 38, 39, 40, 24, 41, 25, 42, 26, 44, 26, 45, 46, 47, 48 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -19564, 10, -4 }, { -21062, 10, -4 }, { -23443, 10, -4 }, { -56755, 10, -4 }, { 69772, 10, -4 }, { -3446, 10, -4 }, { 20692, 10, -4 }, { -48222, 10, -4 }, { -735, 10, -4 }, { 241, 10, -3 }, { 14337, 10, -4 }, { 17524, 10, -4 }, { -28109, 10, -4 }, { 33064, 10, -4 }, { -39262, 10, -4 }, { -32616, 10, -4 }, { -30294, 10, -4 }, { -41362, 10, -4 }, { -45131, 10, -4 }, { -37022, 10, -4 }, { 34203, 10, -4 }, { 44261, 10, -4 }, { -50915, 10, -4 }, { 46538, 10, -4 }, { 56597, 10, -4 }, { 57734, 10, -4 }, { 80804, 10, -4 }, { -5001, 10, -4 }, { -5061, 10, -4 }, { 427, 10, -4 }, { -1936, 10, -4 }, { 16104, 10, -4 }, { 18677, 10, -4 }, { 22084, 10, -4 }, { 21455, 10, -4 }, { -31022, 10, -4 }, { -26758, 10, -4 }, { -3744, 10, -3 }, { -53185, 10, -4 }, { -38713, 10, -4 }, { 25567, 10, -4 }, { 43763, 10, -4 }, { -50866, 10, -4 }, { 47359, 10, -4 }, { 64889, 10, -4 }, { 79249, 10, -4 }, { 83094, 10, -4 }, { 89558, 10, -4 } }, y { { -26971, 10, -4 }, { -36648, 10, -4 }, { -30155, 10, -4 }, { 38869, 10, -4 }, { 19408, 10, -4 }, { -21167, 10, -4 }, { -6442, 10, -4 }, { 22441, 10, -4 }, { -9901, 10, -4 }, { -18461, 10, -4 }, { -8105, 10, -4 }, { -16734, 10, -4 }, { -12287, 10, -4 }, { 8, 10, -3 }, { 798, 10, -3 }, { -3402, 10, -4 }, { -9679, 10, -4 }, { 10448, 10, -4 }, { 19114, 10, -4 }, { 1853, 10, -4 }, { 13212, 10, -4 }, { -6555, 10, -4 }, { 2835, 10, -3 }, { 19708, 10, -4 }, { -6, 10, -3 }, { 13071, 10, -4 }, { 12034, 10, -4 }, { -592, 10, -4 }, { -11984, 10, -4 }, { -26791, 10, -4 }, { -9344, 10, -4 }, { 513, 10, -4 }, { -16882, 10, -4 }, { -26265, 10, -4 }, { -13981, 10, -4 }, { -5228, 10, -4 }, { -16575, 10, -4 }, { 24447, 10, -4 }, { 1555, 10, -3 }, { 3895, 10, -4 }, { 186, 10, -2 }, { -1683, 10, -3 }, { 26288, 10, -4 }, { 29947, 10, -4 }, { -5808, 10, -4 }, { 9407, 10, -4 }, { 3281, 10, -4 }, { 18599, 10, -4 } }, z { { -3525, 10, -4 }, { 7127, 10, -4 }, { -17097, 10, -4 }, { -3822, 10, -4 }, { 44, 10, -3 }, { -3572, 10, -4 }, { -1364, 10, -4 }, { 10674, 10, -4 }, { -12947, 10, -4 }, { 9861, 10, -4 }, { -14513, 10, -4 }, { 8604, 10, -4 }, { 1265, 10, -4 }, { -897, 10, -4 }, { -4423, 10, -4 }, { -8553, 10, -4 }, { 14924, 10, -4 }, { 912, 10, -3 }, { -12502, 10, -4 }, { 19007, 10, -4 }, { -5461, 10, -4 }, { 4121, 10, -4 }, { -1722, 10, -4 }, { -5011, 10, -4 }, { 4571, 10, -4 }, { 6, 10, -4 }, { 5689, 10, -4 }, { -9064, 10, -4 }, { -22783, 10, -4 }, { 16676, 10, -4 }, { 141, 10, -2 }, { -21049, 10, -4 }, { -19473, 10, -4 }, { 5638, 10, -4 }, { 18469, 10, -4 }, { -19123, 10, -4 }, { 22546, 10, -4 }, { -18147, 10, -4 }, { -18972, 10, -4 }, { 29516, 10, -4 }, { -9275, 10, -4 }, { 7615, 10, -4 }, { 19665, 10, -4 }, { -8553, 10, -4 }, { 8554, 10, -4 }, { 16208, 10, -4 }, { -483, 10, -4 }, { 5296, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02ABFACF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 848066, 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 { 45763, 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 { "10391435 84 9295010116331828948", "105312 117 17418102048012829990", "10554248 39 15410631311192286524", "11135609 201 18271815567083604369", "11370993 144 18186801348902798230", "12107183 9 18191013526752326290", "12422481 6 17240482472943159086", "12895837 130 18409451413929172309", "13103583 49 12685102432342608917", "14251764 30 9582933784558583557", "14251764 75 18197224646505026793", "14294032 229 18202002153650863191", "14950920 106 15936986235162423397", "15021287 119 17168141295532471516", "15064981 113 16916504719073225532", "15183329 4 13470691430231488484", "15510800 12 11097850770241749969", "16120349 189 18335697192325132349", "16993427 108 17027144434086834539", "17780758 139 12612745809522214751", "18927931 339 11458414743682652578", "19438510 23 18261676965615435185", "20775438 99 9579232759642542901", "20982279 24 14708307165313904728", "21033648 29 18263375719559006813", "21054139 6 11095891471482382028", "21130935 74 18262790896387459698", "21307412 95 10015286989997461273", "21401589 2 18340216206774354619", "21756936 100 18412541037250031975", "22393880 68 13038905478187283347", "23522609 53 17531543083026506556", "23559900 14 17988652839945742702", "23569914 2 17270274921973537848", "270888 7 18339078173353304893", "2748736 6 18339917113235881073", "2838139 119 18343297106811511452", "4015057 19 12823013192578895058", "4144715 1 18335993046963528674", "4169191 19 17752481234461161244", "474113 269 11675464958706214729", "484985 159 9151179749212693461", "5104073 3 17749104478905126594", "5372103 7 17896863376092254485", "57724786 102 18196375806036810379", "6034566 193 18201443507249281113", "6086070 43 16917057885439221394", "6327066 14 18339637846272910517", "636775 72 18195241355557749112", "7226269 152 18272654554231815312", "7808743 9 18411980265145391675", "9981440 41 18410016528963043907" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52108, 10, -2 }, { 168, 10, -1 }, { 371, 10, -2 }, { 137, 10, -2 }, { 2521, 10, -2 }, { 16, 10, -2 }, { 6, 10, -2 }, { 1728, 10, -2 }, { 241, 10, -2 }, { -555, 10, -2 }, { -42, 10, -2 }, { -135, 10, -2 }, { -35, 10, -2 }, { -8, 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 { 1117142, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 29, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 4, 11, 31, 20, 45, 9, 21, 27, 30, 22, 32, 49, 46, 50, 29, 51, 17, 3, 48, 52, 28, 25, 39, 14, 40, 36, 24, 35, 37, 10, 41, 19, 38, 2, 12, 8, 34, 18, 15, 5, 44, 47, 43, 26, 42, 13, 23, 7, 16, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 1.45", "10 0.36", "11 0.37", "12 0.37", "13 -0.01", "14 0.1", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.12", "19 0.2", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.57", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "3 -0.65", "36 0.15", "37 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "5 -0.36", "6 -0.85", "7 -0.84", "8 -0.55", "9 0.36" } }, { 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 { 56, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 8 donor", "5 8 15 18 19 23 rings", "6 13 15 16 17 18 20 rings", "6 14 21 22 24 25 26 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 27, 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 3 } } }