PC-Compounds ::= { { id { id cid 3520847 }, 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 }, element { o, n, n, n, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 10, 7, 10, 20, 6, 8, 9, 19, 25, 6, 9, 11, 10, 8, 13, 14, 12, 15, 21, 16, 22, 17, 23, 18, 24, 16, 26, 27, 18, 28, 29, 30, 31, 32 }, order { double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -4706, 10, -4 }, { 16764, 10, -4 }, { 6469, 10, -4 }, { -18885, 10, -4 }, { -16216, 10, -4 }, { -171, 10, -3 }, { 25483, 10, -4 }, { 2022, 10, -3 }, { -24297, 10, -4 }, { 3209, 10, -4 }, { -21739, 10, -4 }, { -37932, 10, -4 }, { 39194, 10, -4 }, { 28948, 10, -4 }, { -35374, 10, -4 }, { -4347, 10, -3 }, { 4779, 10, -3 }, { 42676, 10, -4 }, { -26427, 10, -4 }, { 20634, 10, -4 }, { -15529, 10, -4 }, { -44506, 10, -4 }, { 43254, 10, -4 }, { 25104, 10, -4 }, { -8776, 10, -4 }, { -39685, 10, -4 }, { -54082, 10, -4 }, { 5847, 10, -3 }, { 49377, 10, -4 }, { -31326, 10, -4 }, { -19748, 10, -4 }, { -33956, 10, -4 } }, y { { -6534, 10, -4 }, { -6269, 10, -4 }, { 6372, 10, -4 }, { -17046, 10, -4 }, { 4837, 10, -4 }, { 2585, 10, -4 }, { -2325, 10, -4 }, { 4071, 10, -4 }, { -4789, 10, -4 }, { -3946, 10, -4 }, { 16873, 10, -4 }, { -2372, 10, -4 }, { -4675, 10, -4 }, { 8152, 10, -4 }, { 19289, 10, -4 }, { 9667, 10, -4 }, { -562, 10, -4 }, { 5851, 10, -4 }, { -29177, 10, -4 }, { -10739, 10, -4 }, { 24444, 10, -4 }, { -9602, 10, -4 }, { -9642, 10, -4 }, { 1314, 10, -3 }, { -17849, 10, -4 }, { 28664, 10, -4 }, { 11562, 10, -4 }, { -2343, 10, -4 }, { 9054, 10, -4 }, { -31143, 10, -4 }, { -37603, 10, -4 }, { -29018, 10, -4 } }, z { { 24355, 10, -4 }, { 1604, 10, -3 }, { -6763, 10, -4 }, { -9866, 10, -4 }, { 65, 10, -3 }, { 2581, 10, -4 }, { 5863, 10, -4 }, { -5358, 10, -4 }, { -5382, 10, -4 }, { 154, 10, -2 }, { 5006, 10, -4 }, { -7061, 10, -4 }, { 7078, 10, -4 }, { -15495, 10, -4 }, { 3325, 10, -4 }, { -2708, 10, -4 }, { -3092, 10, -4 }, { -14366, 10, -4 }, { -10206, 10, -4 }, { 24301, 10, -4 }, { 9723, 10, -4 }, { -118, 10, -2 }, { 15847, 10, -4 }, { -24359, 10, -4 }, { -9953, 10, -4 }, { 6711, 10, -4 }, { -4033, 10, -4 }, { -2232, 10, -4 }, { -22292, 10, -4 }, { -612, 10, -4 }, { -12275, 10, -4 }, { -18149, 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 "0035B94F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 711449, 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 { 40627, 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 { "10062212 137 18260259750745288034", "11132069 177 13262402146319624461", "11370993 70 18131351877880952206", "11471102 20 17022623048788152532", "11543360 7 18271813475133713772", "11796584 16 17988647350956179782", "12236239 1 18187362100006881349", "12363563 72 15339125623780984432", "12500047 106 18130783430216215887", "12714826 92 17774728683126261263", "13544653 18 15123514696467375504", "14251764 30 17976547431535448827", "14386348 63 16415478268132004942", "15309172 13 16370731413235712817", "15342168 16 16515983534936576157", "15375358 24 16415471645345142830", "16752209 62 18269253752161458591", "16945 1 18202563982079256313", "17349148 13 17458610251466926144", "1813 80 13110695981426447016", "18186145 218 17022620879760953406", "19862831 5 18113332028899527156", "200 152 17676204671876709401", "20279233 1 16630526232686535540", "204376 136 16588033411044860448", "20645476 183 18408599245721294079", "20645477 70 16153697696785748522", "21639500 275 16950274135455160028", "22079108 93 17386017190765887385", "22854114 59 15864077554684087725", "23175994 123 16056881338357406041", "23402539 116 17821727243531438012", "23402655 69 18113901554912180404", "23493267 7 17846501396014389274", "23526113 38 16558741321648207395", "23557571 272 17916291904444835625", "23559900 14 17775568616026575094", "25 1 16805601473625184418", "26918003 58 16487254353076070342", "2871803 45 15267348375428302564", "298252 57 18338520738063538737", "474 4 17603310362222010668", "4921388 177 18130795576594861847", "633830 44 17530688688775451862", "77492 1 18187355507105345105", "8272917 22 17314505916704894201", "9709674 26 17846782901061334798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3702, 10, -1 }, { 876, 10, -2 }, { 178, 10, -2 }, { 158, 10, -2 }, { 367, 10, -2 }, { 113, 10, -2 }, { -64, 10, -2 }, { -109, 10, -2 }, { 268, 10, -2 }, { -279, 10, -2 }, { 42, 10, -2 }, { 101, 10, -2 }, { 17, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 814613, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1979, 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, 5, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 0.63", "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 0.37", "2 -0.55", "20 0.37", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.63", "4 -0.87", "5 0.09", "6 0.36", "7 0.12", "8 0.18", "9 0.1" } }, { 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 { 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 2 3 6 7 8 10 rings", "6 5 9 11 12 15 16 rings", "6 7 8 13 14 17 18 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 6 } } }