PC-Compounds ::= { { id { id cid 54350316 }, 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 }, element { o, o, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16 }, aid2 { 11, 27, 15, 28, 5, 7, 10, 6, 8, 9, 6, 17, 18, 11, 19, 12, 20, 13, 21, 14, 22, 16, 15, 23, 15, 24, 16, 25, 26 }, order { single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 3, lbottom 17, right 6, rtop 4, rbottom 18, parity any, type planar } }, 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 }, conformers { { x { { 51824, 10, -4 }, { -59336, 10, -4 }, { 19835, 10, -4 }, { -1873, 10, -3 }, { 5424, 10, -4 }, { -4505, 10, -4 }, { 29121, 10, -4 }, { -23271, 10, -4 }, { -27836, 10, -4 }, { 24188, 10, -4 }, { 4276, 10, -3 }, { -36915, 10, -4 }, { -41481, 10, -4 }, { 37827, 10, -4 }, { -46021, 10, -4 }, { 47114, 10, -4 }, { 3163, 10, -4 }, { -2152, 10, -4 }, { 25779, 10, -4 }, { -16595, 10, -4 }, { -24488, 10, -4 }, { 17342, 10, -4 }, { -40403, 10, -4 }, { -48473, 10, -4 }, { 41226, 10, -4 }, { 57726, 10, -4 }, { 47078, 10, -4 }, { -64158, 10, -4 } }, y { { -16759, 10, -4 }, { -5498, 10, -4 }, { 64, 10, -4 }, { 31, 10, -2 }, { -3015, 10, -4 }, { 6119, 10, -4 }, { -993, 10, -3 }, { -8927, 10, -4 }, { 12237, 10, -4 }, { 12976, 10, -4 }, { -7012, 10, -4 }, { -11818, 10, -4 }, { 9348, 10, -4 }, { 15895, 10, -4 }, { -268, 10, -3 }, { 5901, 10, -4 }, { -13613, 10, -4 }, { 16647, 10, -4 }, { -20014, 10, -4 }, { -16248, 10, -4 }, { 21659, 10, -4 }, { 21016, 10, -4 }, { -2118, 10, -3 }, { 16548, 10, -4 }, { 25935, 10, -4 }, { 8233, 10, -4 }, { -25051, 10, -4 }, { 1911, 10, -4 } }, z { { 4814, 10, -4 }, { -21, 10, -4 }, { -859, 10, -4 }, { 304, 10, -4 }, { -779, 10, -4 }, { 398, 10, -4 }, { 2048, 10, -4 }, { -5108, 10, -4 }, { 5612, 10, -4 }, { -3841, 10, -4 }, { 1973, 10, -4 }, { -5215, 10, -4 }, { 5506, 10, -4 }, { -3917, 10, -4 }, { 92, 10, -4 }, { -1008, 10, -4 }, { -1571, 10, -4 }, { 1706, 10, -4 }, { 4396, 10, -4 }, { -9555, 10, -4 }, { 9885, 10, -4 }, { -6373, 10, -4 }, { -949, 10, -3 }, { 9672, 10, -4 }, { -6286, 10, -4 }, { -1091, 10, -4 }, { 6636, 10, -4 }, { 4038, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033D51EC00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 469503, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10595046 47 18339924921354088549", "10616163 171 18271807981401654695", "10912923 1 18343869926151178377", "12107183 9 17691691086541635835", "12236239 1 18410293614503594481", "13167823 11 18410572890003622306", "13533116 47 18409446981617712578", "14123238 8 18342459248490430773", "15196674 1 18411138038911487021", "15242433 33 18411701019114438807", "17834072 33 18411699906548974093", "17844677 252 18260271828056388837", "18186145 218 17458622328397945536", "19050596 39 18342739615339153368", "200 152 18411980269398238849", "20279233 1 15936410048050886481", "20645477 70 18334012766286457402", "21065198 48 18412267216005301952", "21267235 1 18411427197637645630", "22646028 1 18411698781262274184", "2297311 6 17489319584917859485", "23402539 116 18130782348559813989", "23402655 69 18410857672484887724", "23557571 272 16630263431980260057", "23559900 14 18341045332356043616", "26918003 58 18040716986856223209", "29717793 49 18272087175670869357", "300161 21 18341043090372487404", "3004659 81 18412548691482873742", "34797466 226 16988289784256108996", "3545911 37 18409451418382031292", "42 15 18411138017600174388", "4214541 1 18411700954795606121", "42788 4 18409730664381368117", "474 4 17896886649918455420", "5104073 3 18341897402274962193", "522135 26 18260550030905829484", "5281201 14 17458343022717388516", "5374978 207 17988922284201358400", "542803 24 16660365878584001717", "559249 180 18338793395256378947", "573450 72 18272649030555277497", "67856867 119 18341045341363027760", "7495541 125 17846776355557315313", "77779 3 18411420622021512508", "90127 26 17022623061156414940", "9709674 26 18413116051798613022", "9971528 1 17822010921773877612" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31753, 10, -2 }, { 127, 10, -1 }, { 147, 10, -2 }, { 72, 10, -2 }, { 224, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { -197, 10, -2 }, { -66, 10, -2 }, { -88, 10, -2 }, { -1, 10, -2 }, { 5, 10, -2 }, { 2, 10, -2 }, { -103, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 684424, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1748, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 3, 2, 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 { "28", "1 -0.53", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "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 0.15", "26 0.15", "27 0.45", "28 0.45", "3 0.03", "4 0.03", "5 -0.18", "6 -0.18", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 { "4", "1 1 donor", "1 2 donor", "6 3 7 10 11 14 16 rings", "6 4 8 9 12 13 15 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 21 } } }