PC-Compounds ::= { { id { id cid 56694524 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 9, 35, 10, 11, 6, 10, 15, 11, 14, 18, 7, 12, 9, 13, 9, 10, 11, 16, 20, 17, 23, 19, 21, 22, 24, 25, 26, 17, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { -3962, 10, -4 }, { -7433, 10, -4 }, { -25205, 10, -4 }, { 13533, 10, -4 }, { -29382, 10, -4 }, { 21546, 10, -4 }, { 15405, 10, -4 }, { -6616, 10, -4 }, { 855, 10, -4 }, { -253, 10, -4 }, { -21187, 10, -4 }, { 35457, 10, -4 }, { 23327, 10, -4 }, { -43886, 10, -4 }, { 19997, 10, -4 }, { 43156, 10, -4 }, { 37093, 10, -4 }, { -23991, 10, -4 }, { -48453, 10, -4 }, { 40661, 10, -4 }, { -48492, 10, -4 }, { -4708, 10, -3 }, { 1893, 10, -3 }, { 12765, 10, -4 }, { 24753, 10, -4 }, { 27378, 10, -4 }, { 53876, 10, -4 }, { 43037, 10, -4 }, { -28461, 10, -4 }, { -13161, 10, -4 }, { -26805, 10, -4 }, { -43977, 10, -4 }, { -45622, 10, -4 }, { -59337, 10, -4 }, { -13582, 10, -4 } }, y { { -21908, 10, -4 }, { 25615, 10, -4 }, { 1689, 10, -4 }, { 16038, 10, -4 }, { 32, 10, -3 }, { 4216, 10, -4 }, { -8291, 10, -4 }, { 2128, 10, -4 }, { -9058, 10, -4 }, { 15598, 10, -4 }, { 1409, 10, -4 }, { 4783, 10, -4 }, { -1993, 10, -3 }, { -614, 10, -4 }, { 29027, 10, -4 }, { -6842, 10, -4 }, { -19205, 10, -4 }, { 42, 10, -4 }, { -15017, 10, -4 }, { 14221, 10, -4 }, { 4339, 10, -4 }, { 4773, 10, -4 }, { -29797, 10, -4 }, { 37215, 10, -4 }, { 29403, 10, -4 }, { 30566, 10, -4 }, { -6204, 10, -4 }, { -28287, 10, -4 }, { 8275, 10, -4 }, { 1067, 10, -4 }, { -9445, 10, -4 }, { -19949, 10, -4 }, { -20745, 10, -4 }, { -15499, 10, -4 }, { -21519, 10, -4 } }, z { { -4704, 10, -4 }, { -2325, 10, -4 }, { -17659, 10, -4 }, { 187, 10, -4 }, { 5209, 10, -4 }, { 617, 10, -4 }, { -108, 10, -3 }, { -3711, 10, -4 }, { -3267, 10, -4 }, { -1895, 10, -4 }, { -6015, 10, -4 }, { 2702, 10, -4 }, { -646, 10, -4 }, { 4171, 10, -4 }, { 1991, 10, -4 }, { 3103, 10, -4 }, { 143, 10, -3 }, { 18784, 10, -4 }, { 3108, 10, -4 }, { 4064, 10, -4 }, { 12786, 10, -4 }, { -4822, 10, -4 }, { -1918, 10, -4 }, { 146, 10, -3 }, { 11842, 10, -4 }, { -5943, 10, -4 }, { 4723, 10, -4 }, { 1733, 10, -4 }, { 24447, 10, -4 }, { 19383, 10, -4 }, { 23453, 10, -4 }, { -5585, 10, -4 }, { 11998, 10, -4 }, { 2078, 10, -4 }, { -6013, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036116FC00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 57518, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25395, 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 17821734939574996282", "10967382 1 18411414055565136684", "11471102 20 18410289224667274924", "11471102 22 18336557074425551505", "11543360 7 15719690783294599446", "12032990 46 18337673006003541230", "12236239 1 17632292393893041383", "12251169 10 18343585156976788395", "12553582 1 18341604911234657350", "13140716 1 18195238052220619352", "13675066 3 17775003470764688147", "13965767 371 16482232767492207025", "14252887 29 18201727215039305694", "14787075 74 18041285451780098826", "14790565 3 17253721984395759709", "15196674 1 18410575054614151592", "15309172 13 18272086063343261942", "15375462 189 18131063840209848552", "15375462 478 17989211425900349137", "16945 1 18411693305690798244", "1813 80 18129396920800686572", "18785283 64 18117557538375293452", "200 152 18272644658869543719", "20028762 73 18130224977706665959", "20645477 70 18261389000684280465", "21029758 27 18335143059965806684", "21041028 32 18342741771355285504", "21267235 1 18411424973546388214", "21501502 16 18124592239238622590", "22112679 90 17203035400529981125", "23184049 59 18343302561029366318", "2334 1 17834667571956613980", "23402539 116 18341885256139421718", "23493267 7 17386556951784597972", "23559900 14 16660650690776661854", "2748010 2 18124303914253181540", "31174 14 18408885169672258477", "3286 77 18335143115673494981", "465052 167 18410019853024903603", "5104073 3 18124584298640593522", "58807428 26 18052236678209165168", "7364860 26 18340767152152154540", "77492 1 17632294609922222725" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36344, 10, -2 }, { 782, 10, -2 }, { 248, 10, -2 }, { 101, 10, -2 }, { 401, 10, -2 }, { 106, 10, -2 }, { -11, 10, -2 }, { -342, 10, -2 }, { -147, 10, -2 }, { -162, 10, -2 }, { 7, 10, -2 }, { 88, 10, -2 }, { 1, 10, -2 }, { 16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 772726, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 203, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 6, 9, 5, 10, 1, 8, 7, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "23", "1 -0.53", "10 0.62", "11 0.62", "12 -0.15", "13 -0.15", "14 0.3", "15 0.3", "16 -0.15", "17 -0.15", "18 0.3", "2 -0.57", "20 0.15", "23 0.15", "27 0.15", "28 0.15", "3 -0.57", "35 0.45", "4 -0.48", "5 -0.66", "6 0.12", "7 0.03", "8 0.03", "9 0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "6 4 6 7 8 9 10 rings", "6 6 7 12 13 16 17 rings" } } }, count { heavy-atom 19, 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 4 } } }