PC-Compounds ::= { { id { id cid 28371 }, 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 }, element { o, o, o, o, o, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 8, 21, 12, 22, 12, 13, 23, 14, 24, 13, 14, 9, 10, 12, 11, 15, 16, 13, 17, 18, 14, 19, 20 }, order { single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 10, below 12, 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 }, conformers { { x { { -5757, 10, -4 }, { -5875, 10, -4 }, { -8317, 10, -4 }, { -38068, 10, -4 }, { 45056, 10, -4 }, { -32742, 10, -4 }, { 35615, 10, -4 }, { -438, 10, -3 }, { 9661, 10, -4 }, { -1516, 10, -3 }, { 21251, 10, -4 }, { -6419, 10, -4 }, { -29342, 10, -4 }, { 34479, 10, -4 }, { 10592, 10, -4 }, { 10674, 10, -4 }, { -13424, 10, -4 }, { -14644, 10, -4 }, { 20829, 10, -4 }, { 2085, 10, -3 }, { -14527, 10, -4 }, { -718, 10, -3 }, { -47341, 10, -4 }, { 53607, 10, -4 } }, y { { 561, 10, -4 }, { 13088, 10, -4 }, { 23314, 10, -4 }, { -16124, 10, -4 }, { 3079, 10, -4 }, { 326, 10, -3 }, { -14067, 10, -4 }, { -729, 10, -4 }, { -6376, 10, -4 }, { -10717, 10, -4 }, { 2254, 10, -4 }, { 13093, 10, -4 }, { -6707, 10, -4 }, { -3929, 10, -4 }, { -16298, 10, -4 }, { -786, 10, -3 }, { -20411, 10, -4 }, { -12044, 10, -4 }, { 12243, 10, -4 }, { 3137, 10, -4 }, { 4261, 10, -4 }, { 2207, 10, -3 }, { -13877, 10, -4 }, { -984, 10, -4 } }, z { { -16046, 10, -4 }, { 17871, 10, -4 }, { -2174, 10, -4 }, { 3698, 10, -4 }, { -4861, 10, -4 }, { -6935, 10, -4 }, { 67, 10, -2 }, { -1897, 10, -4 }, { 1205, 10, -4 }, { 2759, 10, -4 }, { -3829, 10, -4 }, { 4316, 10, -4 }, { -743, 10, -4 }, { -65, 10, -4 }, { -3425, 10, -4 }, { 12037, 10, -4 }, { -2084, 10, -4 }, { 13629, 10, -4 }, { 628, 10, -4 }, { -14735, 10, -4 }, { -18005, 10, -4 }, { 2159, 10, -3 }, { 142, 10, -3 }, { -2292, 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 "00006ED300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 174657, 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 { 56012, 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 { "10219947 1 17346604109799059751", "11769659 78 18259980483176123458", "12032990 46 18410858797507973163", "12932764 1 16701728368492995670", "13024252 1 13479141167967826877", "13380536 53 17560816432394111069", "14943859 89 9079116644067034534", "14993402 34 17275095159146685999", "16945 1 18271813410382000685", "17844478 74 16773801368161655658", "18186145 218 13767925736587378775", "200 152 18186518817564345906", "20281407 28 18201715163155188882", "21061003 4 17060335227672794640", "21296965 67 18410857698069925635", "22959321 105 18114178631430793374", "23380061 50 12685385101409762398", "23402539 116 18343013398077189310", "23559900 14 18409440363568695674", "25610 137 18409168835361631070", "3250762 1 16769043648151567903", "3312278 4 18334294262363367339", "366044 4 11674873416094342617" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24703, 10, -2 }, { 652, 10, -2 }, { 16, 10, -1 }, { 103, 10, -2 }, { 412, 10, -2 }, { 6, 10, -1 }, { 8, 10, -2 }, { -261, 10, -2 }, { -32, 10, -2 }, { -74, 10, -2 }, { 32, 10, -2 }, { -17, 10, -2 }, { 24, 10, -2 }, { -15, 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 { 487775, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1455, 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 "2012.02.08" }, value ivec { 2, 37, 129, 141, 68, 25, 126, 123, 40, 50, 120, 118, 105, 128, 73, 8, 138, 88, 107, 53, 23, 32, 64, 44, 132, 33, 100, 110, 10, 61, 109, 69, 52, 99, 113, 14, 95, 41, 89, 137, 111, 139, 4, 136, 71, 82, 19, 83, 5, 104, 115, 51, 101, 86, 15, 92, 124, 43, 114, 39, 135, 133, 55, 67, 90, 93, 106, 62, 98, 78, 84, 96, 9, 11, 94, 7, 103, 130, 116, 97, 1, 102, 46, 131, 57, 65, 70, 24, 63, 18, 79, 119, 108, 81, 58, 127, 34, 85, 74, 60, 75, 59, 45, 13, 122, 77, 76, 31, 36, 112, 91, 47, 117, 87, 26, 6, 49, 27, 80, 35, 3, 28, 20, 54, 29, 66, 48, 17, 125, 21, 140, 72, 38, 42, 134, 30, 16, 121, 22, 56, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.68", "10 0.06", "11 0.06", "12 0.66", "13 0.66", "14 0.66", "2 -0.65", "21 0.4", "22 0.5", "23 0.5", "24 0.5", "3 -0.57", "4 -0.65", "5 -0.65", "6 -0.57", "7 -0.57", "8 0.34" } }, { 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 { 6, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 2 3 12 anion", "3 4 6 13 anion", "3 5 7 14 anion" } } }, count { heavy-atom 14, 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 1 } } }