PC-Compound ::= { id { id cid 69503 }, 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 }, element { o, 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, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 5, 3, 4, 7, 5, 6, 8, 9, 10, 11, 19, 12, 20, 11, 21, 13, 22, 14, 15, 23, 13, 24, 25, 16, 26, 17, 27, 18, 28, 18, 29, 30 }, order { double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -9545, 10, -4 }, { 14383, 10, -4 }, { 4503, 10, -4 }, { 26567, 10, -4 }, { -8312, 10, -4 }, { 6609, 10, -4 }, { 12433, 10, -4 }, { 28514, 10, -4 }, { 36443, 10, -4 }, { -20237, 10, -4 }, { 1859, 10, -3 }, { 22355, 10, -4 }, { 34338, 10, -4 }, { -19075, 10, -4 }, { -31966, 10, -4 }, { -30229, 10, -4 }, { -4312, 10, -3 }, { -42251, 10, -4 }, { -1023, 10, -4 }, { 3239, 10, -4 }, { 37801, 10, -4 }, { 45886, 10, -4 }, { 20223, 10, -4 }, { 20726, 10, -4 }, { 42058, 10, -4 }, { -9909, 10, -4 }, { -32881, 10, -4 }, { -29558, 10, -4 }, { -52484, 10, -4 }, { -50935, 10, -4 } }, y { { -6187, 10, -4 }, { 1362, 10, -4 }, { -8392, 10, -4 }, { -2359, 10, -4 }, { -5325, 10, -4 }, { -21622, 10, -4 }, { 14725, 10, -4 }, { -15722, 10, -4 }, { 7396, 10, -4 }, { -111, 10, -3 }, { -25281, 10, -4 }, { 24285, 10, -4 }, { 20628, 10, -4 }, { -83, 10, -4 }, { 1601, 10, -4 }, { 3862, 10, -4 }, { 5547, 10, -4 }, { 6676, 10, -4 }, { -29189, 10, -4 }, { 18013, 10, -4 }, { -18807, 10, -4 }, { 4762, 10, -4 }, { -35583, 10, -4 }, { 34587, 10, -4 }, { 28075, 10, -4 }, { -2176, 10, -4 }, { 794, 10, -4 }, { 4745, 10, -4 }, { 774, 10, -3 }, { 9749, 10, -4 } }, z { { -23027, 10, -4 }, { -2331, 10, -4 }, { -4458, 10, -4 }, { 3834, 10, -4 }, { -10748, 10, -4 }, { -564, 10, -4 }, { -6181, 10, -4 }, { 7688, 10, -4 }, { 5964, 10, -4 }, { -2852, 10, -4 }, { 5498, 10, -4 }, { -3987, 10, -4 }, { 2073, 10, -4 }, { 10829, 10, -4 }, { -9536, 10, -4 }, { 18217, 10, -4 }, { -2147, 10, -4 }, { 11729, 10, -4 }, { -2206, 10, -4 }, { -10964, 10, -4 }, { 12443, 10, -4 }, { 10685, 10, -4 }, { 8527, 10, -4 }, { -7016, 10, -4 }, { 3777, 10, -4 }, { 16232, 10, -4 }, { -20322, 10, -4 }, { 29021, 10, -4 }, { -7195, 10, -4 }, { 17481, 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 "00010F7F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 646896, 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 { 20324, 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 { "10366900 7 17895200999671137517", "10382601 240 18408599258616628616", "10465860 228 18413392025106190528", "10498660 4 16056605309647166329", "10980938 120 18409444786926003156", "11221954 11 16769280399760985152", "11370993 70 18260267486155572363", "11471102 22 18186799158310831902", "11640471 11 18060699515437565497", "12236239 1 17989199339419311839", "12390115 104 17903649819261402060", "12403259 327 16298649681418706625", "12633257 1 17676482873734900424", "12644460 14 18261388932365691746", "12670545 47 17822015323788132471", "13134695 92 18189331273607932846", "13140716 1 18190731119909487402", "13538477 17 17703776055197883847", "13583140 156 18408323319942387633", "13965767 371 17630343938476209353", "14289901 80 18409167718991985315", "14739800 52 16772645850666801530", "14787075 74 17767401649545327423", "14790565 3 18261964054426209516", "15209294 21 17987501749933779192", "15309172 13 18261671583836309068", "15342168 16 18262520432446028492", "15534591 1 17986394601431884566", "15775835 57 18060420235210359161", "16945 1 18409452449005403302", "17357990 137 17846786182442429670", "1813 80 17841440228619126094", "18186145 218 18341899605814769324", "18219364 16 18114728434679245156", "19049666 15 17387962093464245685", "20157964 124 18337666430930870157", "204376 136 18263928902677896312", "20510252 161 17402043899906339042", "20715895 44 17553207602237068705", "20739085 24 18334860472729742208", "21041028 32 18121210988086296066", "21503847 285 18200888261612223992", "21524375 3 18200314458234423204", "21731228 192 18189618426552384618", "21756936 100 17981337990727864084", "22149856 69 16270256839475780705", "22854114 111 18410575088984588929", "22892500 29 18187927235855868391", "23175994 123 18044656386747871754", "23184049 59 18409444774114967150", "23557571 272 14332830647927154501", "23559900 14 16009307591911320386", "283562 15 16965758820256003088", "2838139 119 15768347579028380816", "298252 57 17274548727500484382", "31174 14 18114458959704314530", "3472631 163 16487252166938204537", "3797600 57 17915197916540790539", "4340502 62 18336552702840116171", "4409770 3 15535339722872205215", "474 4 18411979204082929664", "49207404 50 18115322192427825675", "495365 180 17895739713366746127", "602551 16 15574716906301308320", "633830 44 18272101516561603724", "77492 1 17989194941483642167", "81228 2 16822181830005101850", "8272917 22 18410578340564826371", "9981440 41 16837387483191249584" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36456, 10, -2 }, { 726, 10, -2 }, { 223, 10, -2 }, { 14, 10, -1 }, { 479, 10, -2 }, { 25, 10, -2 }, { -16, 10, -2 }, { -273, 10, -2 }, { 221, 10, -2 }, { -289, 10, -2 }, { 9, 10, -2 }, { 119, 10, -2 }, { 7, 10, -2 }, { -55, 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 { 816704, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1931, 10, -1 } } } } }, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "28", "1 -0.57", "10 0.09", "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", "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 0.09", "30 0.15", "5 0.4", "6 -0.15", "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 "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "4", "1 1 acceptor", "6 10 14 15 16 17 18 rings", "6 2 3 4 6 8 11 rings", "6 2 4 7 9 12 13 rings" } } }, count { heavy-atom 18, 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 } }