PC-Compounds ::= { { id { id cid 11472813 }, 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 }, element { f, f, f, f, f, f, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19 }, aid2 { 17, 17, 17, 21, 21, 21, 20, 11, 12, 13, 20, 30, 31, 22, 14, 16, 17, 23, 24, 20, 25, 26, 15, 27, 18, 21, 19, 28, 19, 22, 29 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, triple, double, single, single, single, single, single, 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, 31 }, conformers { { x { { 32456, 10, -4 }, { 26672, 10, -4 }, { 1136, 10, -3 }, { -23574, 10, -4 }, { -37169, 10, -4 }, { -37205, 10, -4 }, { 27136, 10, -4 }, { 18229, 10, -4 }, { 41954, 10, -4 }, { -47324, 10, -4 }, { 4587, 10, -4 }, { 22158, 10, -4 }, { 28499, 10, -4 }, { -5228, 10, -4 }, { -18718, 10, -4 }, { 912, 10, -4 }, { 23153, 10, -4 }, { -22392, 10, -4 }, { -12578, 10, -4 }, { 32201, 10, -4 }, { -28963, 10, -4 }, { -36165, 10, -4 }, { 32116, 10, -4 }, { 15874, 10, -4 }, { 37604, 10, -4 }, { 26099, 10, -4 }, { -2821, 10, -4 }, { 8015, 10, -4 }, { -15282, 10, -4 }, { 45431, 10, -4 }, { 46008, 10, -4 } }, y { { -19053, 10, -4 }, { -33562, 10, -4 }, { -23865, 10, -4 }, { -21792, 10, -4 }, { -5384, 10, -4 }, { -14931, 10, -4 }, { 20154, 10, -4 }, { 1516, 10, -4 }, { 29166, 10, -4 }, { 1759, 10, -3 }, { 4765, 10, -4 }, { -10916, 10, -4 }, { 10631, 10, -4 }, { -4063, 10, -4 }, { -842, 10, -4 }, { 16816, 10, -4 }, { -21895, 10, -4 }, { 1121, 10, -3 }, { 2004, 10, -3 }, { 20234, 10, -4 }, { -10553, 10, -4 }, { 14735, 10, -4 }, { -9675, 10, -4 }, { -13748, 10, -4 }, { 494, 10, -3 }, { 15866, 10, -4 }, { -13575, 10, -4 }, { 24211, 10, -4 }, { 29494, 10, -4 }, { 36224, 10, -4 }, { 29054, 10, -4 } }, z { { -13427, 10, -4 }, { 1782, 10, -4 }, { -10334, 10, -4 }, { 11906, 10, -4 }, { 15952, 10, -4 }, { -3586, 10, -4 }, { 17503, 10, -4 }, { -9, 10, -3 }, { 2413, 10, -4 }, { -7557, 10, -4 }, { -1593, 10, -4 }, { 6242, 10, -4 }, { -473, 10, -3 }, { 2909, 10, -4 }, { 1425, 10, -4 }, { -7579, 10, -4 }, { -4067, 10, -4 }, { -4561, 10, -4 }, { -9063, 10, -4 }, { 6321, 10, -4 }, { 6354, 10, -4 }, { -6216, 10, -4 }, { 10706, 10, -4 }, { 14743, 10, -4 }, { -7065, 10, -4 }, { -14032, 10, -4 }, { 75, 10, -2 }, { -11092, 10, -4 }, { -13711, 10, -4 }, { 8818, 10, -4 }, { -6892, 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 "00AF0FAD00000007" }, { 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 { 545748, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25372, 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 18198339761337103793", "10608611 8 18408601439959108205", "1100329 8 16028444304182439979", "11680986 33 18335703810579565157", "12553582 1 17899151669778179323", "12707595 3 18198914599834100230", "12788726 201 16969421808531376722", "13140716 1 18261672567505165489", "13296908 3 18259989258089390003", "13533116 47 18272649005308115697", "13544592 145 18191022301064030389", "14022347 108 17313672521061309405", "14178342 30 18187925122674157369", "14223421 5 18409735079259588898", "14787075 74 17341812583795631305", "14866123 147 16108108319287302154", "15219456 202 18409450280089071277", "15375358 24 18334005125386429741", "16945 1 18116440438824311077", "19049666 15 18337673018566754745", "19784866 170 18335138743102005628", "20645477 70 18201996595066026661", "20681651 13 17989204884828928011", "20832881 197 17834672699994766365", "21033648 29 18055902445444436904", "21524375 3 18128252496879347770", "22182313 1 18187085049041450093", "2334 1 18333454248475138695", "23557571 272 18186810205019620685", "23559900 14 18335979792403913012", "2748010 2 18260831479690736789", "3084891 72 16824454494447930396", "458136 41 18270693085643408200", "495365 180 18201140084087613985", "5104073 3 18334579010637953705", "6049 1 18334867069145186193", "633830 44 18121481485306576877", "7364860 26 18341888538016577756", "81228 2 17967818215247825525", "9709674 26 18409162178157067191", "9925002 15 17112131296533662500" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38829, 10, -2 }, { 76, 10, -1 }, { 335, 10, -2 }, { 114, 10, -2 }, { 293, 10, -2 }, { 108, 10, -2 }, { 23, 10, -2 }, { -2, 10, 0 }, { 41, 10, -2 }, { -277, 10, -2 }, { -15, 10, -2 }, { -8, 10, -2 }, { 3, 10, -2 }, { 199, 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 { 821662, 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 { 2177, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 40, 23, 34, 28, 26, 22, 27, 25, 9, 19, 21, 24, 16, 37, 10, 35, 39, 8, 36, 2, 31, 20, 33, 1, 38, 12, 11, 15, 29, 17, 5, 6, 30, 13, 18, 32, 4, 14, 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 { "27", "1 -0.34", "10 -0.56", "11 0.1", "12 0.37", "13 0.43", "14 -0.15", "15 -0.14", "16 -0.15", "17 1.02", "18 0.07", "19 -0.15", "2 -0.34", "20 0.57", "21 1.16", "22 0.48", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.37", "31 0.37", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.57", "8 -0.84", "9 -0.8" } }, { 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 { 6, 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 10 acceptor", "1 7 acceptor", "1 8 cation", "1 9 donor", "6 11 14 15 16 18 19 rings" } } }, count { heavy-atom 22, 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 2 } } }