PC-Compounds ::= { { id { id cid 5482518 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18 }, aid2 { 15, 31, 16, 32, 19, 20, 6, 11, 27, 12, 28, 9, 11, 13, 10, 12, 14, 15, 21, 16, 22, 23, 24, 17, 25, 18, 26, 19, 20, 19, 29, 20, 30 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 13, right 11, rtop 5, rbottom 23, parity same, type planar }, planar { left 8, ltop 10, lbottom 14, right 12, rtop 24, rbottom 6, parity opposite, 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 }, conformers { { x { { 5366, 10, -3 }, { -6067, 10, -3 }, { 69901, 10, -4 }, { -69158, 10, -4 }, { 7177, 10, -4 }, { -6045, 10, -4 }, { 29963, 10, -4 }, { -29203, 10, -4 }, { 35374, 10, -4 }, { -38564, 10, -4 }, { 16785, 10, -4 }, { -1608, 10, -3 }, { 38914, 10, -4 }, { -34228, 10, -4 }, { 48496, 10, -4 }, { -51772, 10, -4 }, { 52076, 10, -4 }, { -47352, 10, -4 }, { 57848, 10, -4 }, { -57123, 10, -4 }, { 28814, 10, -4 }, { -34614, 10, -4 }, { 12741, 10, -4 }, { -12299, 10, -4 }, { 34831, 10, -4 }, { -275, 10, -2 }, { 9836, 10, -4 }, { -8385, 10, -4 }, { 58829, 10, -4 }, { -512, 10, -2 }, { 46357, 10, -4 }, { -55641, 10, -4 } }, y { { -2064, 10, -3 }, { -17205, 10, -4 }, { -1896, 10, -4 }, { 618, 10, -3 }, { 585, 10, -4 }, { 3668, 10, -4 }, { 5649, 10, -4 }, { -1416, 10, -4 }, { -6471, 10, -4 }, { -10712, 10, -4 }, { 8178, 10, -4 }, { -3872, 10, -4 }, { 15006, 10, -4 }, { 10566, 10, -4 }, { -9173, 10, -4 }, { -8425, 10, -4 }, { 12643, 10, -4 }, { 13184, 10, -4 }, { 319, 10, -4 }, { 3831, 10, -4 }, { -13541, 10, -4 }, { -19612, 10, -4 }, { 17232, 10, -4 }, { -12821, 10, -4 }, { 24037, 10, -4 }, { 17679, 10, -4 }, { -802, 10, -3 }, { 12182, 10, -4 }, { 19559, 10, -4 }, { 22091, 10, -4 }, { -25706, 10, -4 }, { -24585, 10, -4 } }, z { { -9648, 10, -4 }, { 11085, 10, -4 }, { 3313, 10, -4 }, { -1729, 10, -4 }, { -4875, 10, -4 }, { -5399, 10, -4 }, { 1447, 10, -4 }, { -592, 10, -4 }, { -4511, 10, -4 }, { 554, 10, -3 }, { 845, 10, -4 }, { -233, 10, -4 }, { 8054, 10, -4 }, { -7112, 10, -4 }, { -4021, 10, -4 }, { 5291, 10, -4 }, { 874, 10, -3 }, { -7558, 10, -4 }, { 2723, 10, -4 }, { -1359, 10, -4 }, { -9461, 10, -4 }, { 10362, 10, -4 }, { 5305, 10, -4 }, { 4649, 10, -4 }, { 12486, 10, -4 }, { -11759, 10, -4 }, { -9505, 10, -4 }, { -10362, 10, -4 }, { 13642, 10, -4 }, { -12389, 10, -4 }, { -13599, 10, -4 }, { 14941, 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 "0053A81600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 463941, 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 { 42199, 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 { "10 15 18339069489298581112", "10299344 5 16515684437772236272", "10912923 1 16200426996278660989", "10968037 39 9799691506989862073", "11089746 13 15410890786617896320", "11315181 36 17967254213254127117", "12091667 2 18202279208784057277", "12236239 1 15864072074231685949", "12516196 113 18410011048236328256", "12616971 3 17132110247270071316", "13073987 5 18130508531309299544", "13167372 99 17489594415580163793", "13288520 33 17894912949727146781", "13533116 47 17203331074927164958", "13685833 64 18411421700517285154", "1420 363 18408324388729900277", "14341114 176 18341617035426420705", "14933364 13 18409449197878911264", "15183329 4 18260545597808607504", "15348495 7 18339642364129794873", "17844677 252 18259990387365686820", "18222031 100 16732983154047119181", "18927931 339 17821451279462056555", "19433438 28 18408601474250333241", "19489759 90 18039870346298057177", "20645477 70 18130790023671711758", "21033648 29 18201139006272655049", "21267235 1 17676776461521536211", "21623969 137 18130793356007320142", "220451 1 17561364015133849924", "22061861 79 18343866601878061870", "2297311 6 18113623365648858677", "2303208 19 18409457976623187815", "23035841 295 16950280706612691825", "23081809 10 15841550777649724725", "23522609 53 15575574435102684693", "23536379 177 18130787845637807369", "23559900 14 18335697273882018225", "239999 70 18408041815064507618", "2767999 5 15410895167020450865", "29717793 49 14490467565703646522", "300161 21 16988555831841615684", "3004659 81 17603589638323198036", "351380 3 16008744723282235105", "3545911 37 18260828181398576381", "4073 2 18261394502822535490", "4325135 7 12035449432755802224", "5104073 3 18058446517966243920", "542803 24 15285358414118561645", "59755656 215 18260266317618596587", "9995097 60 18413107255715633647" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37815, 10, -2 }, { 2017, 10, -2 }, { 149, 10, -2 }, { 89, 10, -2 }, { 132, 10, -2 }, { 25, 10, -2 }, { 4, 10, -2 }, { 213, 10, -2 }, { 195, 10, -2 }, { -31, 10, -2 }, { 2, 10, -2 }, { 5, 10, -2 }, { 5, 10, -2 }, { 228, 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 { 806533, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2081, 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 "2012.02.08" }, value ivec { 1, 65, 61, 43, 6, 39, 60, 4, 37, 7, 40, 5, 41, 2, 38, 42, 44, 3, 62, 27, 56, 54, 59, 36, 23, 21, 53, 63, 24, 26, 19, 68, 25, 72, 22, 35, 66, 73, 50, 70, 71, 52, 8, 46, 18, 58, 17, 33, 20, 67, 55, 69, 15, 49, 9, 51, 34, 16, 28, 32, 64, 48, 29, 31, 14, 57, 30, 47, 45, 13, 10, 12, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.53", "10 -0.15", "11 -0.05", "12 -0.05", "13 -0.15", "14 -0.15", "15 0.09", "16 0.09", "17 -0.14", "18 -0.14", "19 0.54", "2 -0.53", "20 0.54", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.4", "29 0.15", "3 -0.57", "30 0.15", "31 0.45", "32 0.45", "4 -0.57", "5 -0.5", "6 -0.5", "9 -0.15" } }, { 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 { "8", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 7 9 13 15 17 19 rings", "6 8 10 14 16 18 20 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 119 } } }