PC-Compounds ::= { { id { id cid 6379633 }, 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 }, element { o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 4, 9, 23, 20, 5, 21, 22, 6, 7, 10, 24, 11, 25, 13, 15, 16, 12, 14, 26, 14, 27, 13, 20, 28, 29, 17, 30, 18, 31, 19, 32, 19, 33, 34 }, order { double, single, single, single, triple, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 12, ltop 9, lbottom 20, right 13, rtop 8, rbottom 28, parity same, type planar } }, 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 }, conformers { { x { { -13413, 10, -4 }, { -7784, 10, -4 }, { -50289, 10, -4 }, { 3555, 10, -4 }, { 16318, 10, -4 }, { 20258, 10, -4 }, { 24069, 10, -4 }, { -11234, 10, -4 }, { -15481, 10, -4 }, { 32115, 10, -4 }, { 35927, 10, -4 }, { -26882, 10, -4 }, { -24204, 10, -4 }, { 3995, 10, -3 }, { -2025, 10, -4 }, { -8439, 10, -4 }, { 10276, 10, -4 }, { 3862, 10, -4 }, { 13221, 10, -4 }, { -39801, 10, -4 }, { 1697, 10, -4 }, { 4246, 10, -4 }, { -10026, 10, -4 }, { 14269, 10, -4 }, { 21018, 10, -4 }, { 35242, 10, -4 }, { 4202, 10, -3 }, { -31997, 10, -4 }, { 49175, 10, -4 }, { -419, 10, -3 }, { -1564, 10, -3 }, { 17571, 10, -4 }, { 6161, 10, -4 }, { 22807, 10, -4 } }, y { { -10784, 10, -4 }, { -17278, 10, -4 }, { -13106, 10, -4 }, { -25444, 10, -4 }, { -17542, 10, -4 }, { -11269, 10, -4 }, { -16578, 10, -4 }, { 16891, 10, -4 }, { -10493, 10, -4 }, { -3927, 10, -4 }, { -9237, 10, -4 }, { -2586, 10, -4 }, { 10119, 10, -4 }, { -291, 10, -3 }, { 16421, 10, -4 }, { 23614, 10, -4 }, { 22828, 10, -4 }, { 30021, 10, -4 }, { 29628, 10, -4 }, { -8368, 10, -4 }, { -30075, 10, -4 }, { -33606, 10, -4 }, { -16448, 10, -4 }, { -11998, 10, -4 }, { -21441, 10, -4 }, { 1007, 10, -4 }, { -8432, 10, -4 }, { 16303, 10, -4 }, { 2818, 10, -4 }, { 11145, 10, -4 }, { 23989, 10, -4 }, { 22503, 10, -4 }, { 35306, 10, -4 }, { 34598, 10, -4 } }, z { { -17346, 10, -4 }, { 4096, 10, -4 }, { 4052, 10, -4 }, { 373, 10, -4 }, { 86, 10, -4 }, { -11675, 10, -4 }, { 11584, 10, -4 }, { 2736, 10, -4 }, { -5225, 10, -4 }, { -11942, 10, -4 }, { 11315, 10, -4 }, { 678, 10, -4 }, { 4278, 10, -4 }, { -447, 10, -4 }, { 13091, 10, -4 }, { -9062, 10, -4 }, { 1161, 10, -3 }, { -10543, 10, -4 }, { -207, 10, -4 }, { 2547, 10, -4 }, { -9392, 10, -4 }, { 7655, 10, -4 }, { 13973, 10, -4 }, { -20705, 10, -4 }, { 20808, 10, -4 }, { -21098, 10, -4 }, { 2027, 10, -3 }, { 8691, 10, -4 }, { -652, 10, -4 }, { 22342, 10, -4 }, { -17193, 10, -4 }, { 19649, 10, -4 }, { -19749, 10, -4 }, { -1367, 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 "0061587100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 507503, 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 { 25371, 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 { "10498660 4 18266465308441214606", "11370993 70 17036956041765659492", "128993 33 17336762115089236808", "13140716 1 18196367250092983875", "14251751 93 17760946043406683038", "14787075 74 18260271879859922259", "1601671 61 18270405975696018017", "16945 1 17686624541335022957", "17357779 13 18270944770479131621", "17492 54 18116452490581821260", "18785283 64 18045232780365277817", "18981168 100 17762055445853433758", "20691752 17 17970612202926543915", "20715895 44 17391901562212638789", "20905425 154 17694228072384449550", "22802520 49 17485937328521912934", "23402539 116 18343010078310432814", "23419403 2 15687787413642203099", "23557571 272 18055062156250331426", "2818148 4 17767433200164152334", "3797600 57 16956529244252564626", "44154327 71 17764042267438323841", "5939293 188 18269273633121920904", "7495541 125 17968946413073071627", "9925002 15 17414409986719571967" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39576, 10, -2 }, { 627, 10, -2 }, { 351, 10, -2 }, { 13, 10, -1 }, { 239, 10, -2 }, { 231, 10, -2 }, { 12, 10, -2 }, { -391, 10, -2 }, { -72, 10, -2 }, { -14, 10, -2 }, { 12, 10, -2 }, { -54, 10, -2 }, { 16, 10, -2 }, { -8, 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 { 842703, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2167, 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 { 1, 14, 4, 11, 12, 13, 2, 3, 9, 10, 15, 7, 8, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.73", "20 0.49", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.56", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 0.44", "5 -0.14", "6 -0.15", "7 -0.15", "8 0.03", "9 0.62" } }, { 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 { 5, 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 { "5", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 5 6 7 10 11 14 rings", "6 8 15 16 17 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }