PC-Compound ::= { id { id cid 155608 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 2, 3, 4, 5, 9, 6, 10, 11, 12, 7, 13, 8, 14, 11, 15, 12, 16, 10, 21, 22, 23, 24, 17, 25, 18, 26, 19, 27, 20, 28, 19, 29, 20, 30, 31, 32 }, order { double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 1, 10, -4 }, { 11266, 10, -4 }, { -11266, 10, -4 }, { 2, 10, -4 }, { 23907, 10, -4 }, { -23907, 10, -4 }, { 24544, 10, -4 }, { -24544, 10, -4 }, { 6717, 10, -4 }, { -6721, 10, -4 }, { 12647, 10, -4 }, { -12643, 10, -4 }, { 35874, 10, -4 }, { -35874, 10, -4 }, { 37117, 10, -4 }, { -37119, 10, -4 }, { 48239, 10, -4 }, { -4824, 10, -3 }, { 48858, 10, -4 }, { -4886, 10, -3 }, { 13151, 10, -4 }, { -13157, 10, -4 }, { 13231, 10, -4 }, { -13226, 10, -4 }, { 35703, 10, -4 }, { -35702, 10, -4 }, { 37901, 10, -4 }, { -37905, 10, -4 }, { 57397, 10, -4 }, { -57398, 10, -4 }, { 58502, 10, -4 }, { -58504, 10, -4 } }, y { { -2544, 10, -4 }, { -10388, 10, -4 }, { -10386, 10, -4 }, { 11351, 10, -4 }, { -443, 10, -3 }, { -4427, 10, -4 }, { 9819, 10, -4 }, { 9822, 10, -4 }, { -24265, 10, -4 }, { -24263, 10, -4 }, { 17539, 10, -4 }, { 1754, 10, -3 }, { -11845, 10, -4 }, { -11844, 10, -4 }, { 16049, 10, -4 }, { 16049, 10, -4 }, { -5395, 10, -4 }, { -5395, 10, -4 }, { 8506, 10, -4 }, { 8505, 10, -4 }, { -32905, 10, -4 }, { -32903, 10, -4 }, { 28415, 10, -4 }, { 28416, 10, -4 }, { -22718, 10, -4 }, { -22717, 10, -4 }, { 26904, 10, -4 }, { 26903, 10, -4 }, { -11234, 10, -4 }, { -11237, 10, -4 }, { 13505, 10, -4 }, { 13503, 10, -4 } }, z { { 0, 10, 0 }, { -1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { 5, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 5, 10, -4 }, { -4, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -6, 10, -4 }, { -2, 10, -4 }, { 7, 10, -4 }, { 4, 10, -4 }, { -8, 10, -4 }, { 3, 10, -4 }, { -1, 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 "00025FD800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 786241, 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 { 25647, 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 { "10062212 137 18411973663728202415", "10411042 1 17546165199262831915", "10967382 1 18410575063241035430", "11471102 20 18410853252541397493", "11578080 2 13684649769503045784", "12011746 2 18409730655548762716", "12107183 9 17689997838624376280", "12403259 415 18410567392382595628", "12403814 3 17676200286398485613", "12592029 89 18335138648702162594", "13140716 1 18266177420883399107", "13583140 156 16733253634134437545", "138480 1 17690280413171489763", "13862211 1 18410568491888675814", "14787075 74 18343017826341166097", "14790565 3 18410863156710179844", "15042514 8 18193279817632771419", "15099037 51 18411420609437271598", "15196674 1 18410855460128207269", "15536298 74 18342458131883277908", "1601671 61 18410012100392318628", "16945 1 18410575084663286790", "1813 80 17022902354716773556", "19591789 44 18410855464423473379", "200 152 18131628989534691393", "20028762 73 18058166301294599487", "20510252 161 18272090482869891040", "21267235 1 18410864256221450339", "21279426 13 18267305330924340806", "21421861 104 17753327569706922795", "23227448 37 18342455997147680990", "23366157 5 17898297104082602098", "23402539 116 18343576365099437175", "23559900 14 18343303644131375254", "2748010 2 18410296929701369415", "3004659 81 18334300830328393942", "335352 9 18410575041782023646", "350125 39 18410294704972178668", "3680242 22 18264208015438386586", "4214541 1 18410856542671339201", "474 4 17241333624235584292", "474229 33 18410855468871311071", "495365 180 17274531135841804824", "4990 188 18060426793804560532", "5104073 3 18410575084668380617", "59755656 215 18338237059394208383", "6138700 20 18265900164340416134", "69090 78 18412823607601496078", "7364860 26 18197499523747143855", "9709674 26 18413113878908943774" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41159, 10, -2 }, { 95, 10, -1 }, { 23, 10, -1 }, { 62, 10, -2 }, { 0, 10, 0 }, { 55, 10, -2 }, { 0, 10, 0 }, { -184, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 97391, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 192, 10, 0 } } } } }, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "26", "10 -0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.03", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.03", "30 0.15", "31 0.15", "32 0.15", "9 -0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "5 1 2 3 9 10 rings", "6 1 2 4 5 7 11 rings", "6 1 3 4 6 8 12 rings", "6 5 7 13 15 17 19 rings", "6 6 8 14 16 18 20 rings" } } }, count { heavy-atom 20, 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 } }