PC-Compounds ::= { { id { id cid 70305750 }, 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 { cl, f, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21 }, aid2 { 13, 22, 6, 8, 23, 6, 7, 24, 25, 9, 13, 14, 10, 11, 12, 23, 15, 16, 12, 26, 27, 17, 18, 28, 20, 29, 21, 30, 19, 31, 19, 32, 33, 22, 34, 22, 35 }, order { single, single, single, double, triple, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, 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 { { -7972, 10, -4 }, { 61105, 10, -4 }, { 2169, 10, -4 }, { -35625, 10, -4 }, { -20665, 10, -4 }, { -9833, 10, -4 }, { -267, 10, -2 }, { 12133, 10, -4 }, { -12332, 10, -4 }, { 24843, 10, -4 }, { 10665, 10, -4 }, { -1832, 10, -4 }, { -21548, 10, -4 }, { -37682, 10, -4 }, { 36081, 10, -4 }, { 25858, 10, -4 }, { -2738, 10, -3 }, { -43514, 10, -4 }, { -38364, 10, -4 }, { 4833, 10, -3 }, { 38106, 10, -4 }, { 49342, 10, -4 }, { -25185, 10, -4 }, { -16657, 10, -4 }, { -28713, 10, -4 }, { 18869, 10, -4 }, { -3231, 10, -4 }, { -4188, 10, -3 }, { 35495, 10, -4 }, { 17215, 10, -4 }, { -23485, 10, -4 }, { -52073, 10, -4 }, { -42907, 10, -4 }, { 57078, 10, -4 }, { 38901, 10, -4 } }, y { { 24793, 10, -4 }, { 15848, 10, -4 }, { -4383, 10, -4 }, { -34146, 10, -4 }, { -3267, 10, -4 }, { -10598, 10, -4 }, { 8125, 10, -4 }, { -10812, 10, -4 }, { -22872, 10, -4 }, { -3901, 10, -4 }, { -23098, 10, -4 }, { -29176, 10, -4 }, { 21068, 10, -4 }, { 5419, 10, -4 }, { -9911, 10, -4 }, { 878, 10, -3 }, { 31307, 10, -4 }, { 15658, 10, -4 }, { 28602, 10, -4 }, { -3239, 10, -4 }, { 15453, 10, -4 }, { 9443, 10, -4 }, { -29093, 10, -4 }, { 38, 10, -3 }, { -9946, 10, -4 }, { -27969, 10, -4 }, { -38815, 10, -4 }, { -4574, 10, -4 }, { -19765, 10, -4 }, { 13614, 10, -4 }, { 41447, 10, -4 }, { 13556, 10, -4 }, { 36573, 10, -4 }, { -7908, 10, -4 }, { 25324, 10, -4 } }, z { { 15572, 10, -4 }, { -1338, 10, -4 }, { 5351, 10, -4 }, { 556, 10, -4 }, { 12829, 10, -4 }, { 5586, 10, -4 }, { 4889, 10, -4 }, { -1143, 10, -4 }, { -336, 10, -4 }, { -1201, 10, -4 }, { -7377, 10, -4 }, { -6921, 10, -4 }, { 5587, 10, -4 }, { -3274, 10, -4 }, { 4473, 10, -4 }, { -6923, 10, -4 }, { -1879, 10, -4 }, { -10738, 10, -4 }, { -10042, 10, -4 }, { 4429, 10, -4 }, { -6967, 10, -4 }, { -1291, 10, -4 }, { 157, 10, -4 }, { 22374, 10, -4 }, { 16146, 10, -4 }, { -1255, 10, -3 }, { -11752, 10, -4 }, { -3911, 10, -4 }, { 9035, 10, -4 }, { -11418, 10, -4 }, { -1448, 10, -4 }, { -17084, 10, -4 }, { -15853, 10, -4 }, { 8856, 10, -4 }, { -11423, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0430C7D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 625468, 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 { 25373, 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 { "10411042 1 17834114521666270959", "10498660 4 18342462560268866736", "10670039 82 18193859239196866444", "10871710 139 17903092348973704532", "11045515 52 17977383060134616351", "11370993 70 18337106744234903781", "12107183 9 18044925789167632490", "12403260 363 18125151632990803770", "12788726 201 18189325943332564291", "13583140 156 17703498978879665842", "138480 1 16969141437170876239", "13994607 96 18343018917136343877", "14251764 38 18121780530324328544", "14508225 48 17767955803242592975", "14767858 380 18269254847462593637", "14790565 3 18126292948216358241", "14957384 54 18187078413063822248", "17492 54 18338779170931070693", "17492 89 18410015451016312906", "20101258 96 17832715938343207795", "20642791 105 18408878568307316722", "20715895 44 17829882140696869021", "21049683 271 17544483406391836391", "22182313 1 18200051576235025302", "22749437 52 18338242535546380972", "22907989 373 18341895246449272767", "23227448 37 18409730668533982421", "23557571 272 18270972365818107478", "23559900 14 18129383705440212422", "3380486 145 18267888210233254827", "350125 39 18268153234720005507", "352729 6 18270967838464031387", "4371632 12 14113822358532659842", "4409770 3 18338792420599938031", "469060 322 18194140713709548259", "474 4 18121218675798453881", "6327066 14 18334853883585662140", "7164475 11 18338800129928908878", "9981440 41 18336263444775965083" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45796, 10, -2 }, { 985, 10, -2 }, { 411, 10, -2 }, { 106, 10, -2 }, { 1044, 10, -2 }, { 163, 10, -2 }, { -14, 10, -2 }, { -636, 10, -2 }, { 164, 10, -2 }, { -413, 10, -2 }, { 41, 10, -2 }, { -51, 10, -2 }, { -41, 10, -2 }, { 32, 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 { 998797, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2508, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 35, 6, 16, 40, 5, 34, 23, 25, 2, 24, 36, 3, 32, 26, 12, 33, 14, 20, 41, 31, 22, 7, 15, 18, 29, 27, 38, 42, 28, 30, 9, 19, 8, 11, 21, 4, 17, 37, 13, 39, 10 } } } } }, 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 -0.18", "11 -0.15", "12 -0.15", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.19", "23 0.48", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.56", "5 0.29", "6 0.17", "7 -0.14", "8 0.31", "9 0.07" } }, { 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 { 3, 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 3 acceptor", "1 4 acceptor", "6 10 15 16 20 21 22 rings", "6 3 6 8 9 11 12 rings", "6 7 13 14 17 18 19 rings" } } }, count { heavy-atom 23, 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 1 } } }