PC-Compound ::= { id { id cid 4468245 }, 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, 36 }, element { cl, o, o, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 22 }, aid2 { 21, 16, 22, 16, 6, 9, 6, 7, 11, 8, 10, 16, 13, 15, 10, 12, 23, 14, 24, 17, 18, 14, 25, 26, 27, 28, 29, 19, 30, 20, 31, 21, 32, 21, 33, 34, 35, 36 }, order { single, single, single, double, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, 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, 33, 34, 35, 36 }, conformers { { x { { -66311, 10, -4 }, { 25942, 10, -4 }, { 26421, 10, -4 }, { -1865, 10, -4 }, { 20269, 10, -4 }, { 11505, 10, -4 }, { 14685, 10, -4 }, { 17059, 10, -4 }, { -6852, 10, -4 }, { 911, 10, -4 }, { 34176, 10, -4 }, { -21262, 10, -4 }, { 30884, 10, -4 }, { 39457, 10, -4 }, { 8233, 10, -4 }, { 22827, 10, -4 }, { -28578, 10, -4 }, { -2793, 10, -3 }, { -425, 10, -2 }, { -41852, 10, -4 }, { -49137, 10, -4 }, { 33918, 10, -4 }, { -3567, 10, -4 }, { 41126, 10, -4 }, { 35104, 10, -4 }, { 50208, 10, -4 }, { 14008, 10, -4 }, { 2118, 10, -4 }, { 1672, 10, -4 }, { -23561, 10, -4 }, { -22402, 10, -4 }, { -48048, 10, -4 }, { -46889, 10, -4 }, { 35554, 10, -4 }, { 28675, 10, -4 }, { 43614, 10, -4 } }, y { { 3445, 10, -4 }, { 26939, 10, -4 }, { 26493, 10, -4 }, { -12595, 10, -4 }, { -318, 10, -3 }, { -14164, 10, -4 }, { 9635, 10, -4 }, { -26892, 10, -4 }, { -61, 10, -4 }, { 11282, 10, -4 }, { -5184, 10, -4 }, { 779, 10, -4 }, { -28887, 10, -4 }, { -18022, 10, -4 }, { -38918, 10, -4 }, { 2168, 10, -3 }, { 95, 10, -4 }, { 2286, 10, -4 }, { 916, 10, -4 }, { 3105, 10, -4 }, { 2421, 10, -4 }, { 38827, 10, -4 }, { 21147, 10, -4 }, { 3124, 10, -4 }, { -38872, 10, -4 }, { -19531, 10, -4 }, { -48199, 10, -4 }, { -3818, 10, -3 }, { -39801, 10, -4 }, { -1081, 10, -4 }, { 2833, 10, -4 }, { 368, 10, -4 }, { 4278, 10, -4 }, { 41803, 10, -4 }, { 469, 10, -2 }, { 36872, 10, -4 } }, z { { 735, 10, -4 }, { 888, 10, -3 }, { -14131, 10, -4 }, { 441, 10, -4 }, { -1022, 10, -4 }, { 213, 10, -4 }, { -2024, 10, -4 }, { 121, 10, -3 }, { -554, 10, -4 }, { -1792, 10, -4 }, { -1225, 10, -4 }, { -24, 10, -3 }, { 1008, 10, -4 }, { -211, 10, -4 }, { 2529, 10, -4 }, { -3339, 10, -4 }, { -12115, 10, -4 }, { 11937, 10, -4 }, { -11813, 10, -4 }, { 12238, 10, -4 }, { 363, 10, -4 }, { 891, 10, -3 }, { -2561, 10, -4 }, { -2167, 10, -4 }, { 1792, 10, -4 }, { -372, 10, -4 }, { 3232, 10, -4 }, { 11585, 10, -4 }, { -6196, 10, -4 }, { -21692, 10, -4 }, { 21287, 10, -4 }, { -21144, 10, -4 }, { 21798, 10, -4 }, { 193, 10, -2 }, { 3712, 10, -4 }, { 4234, 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 "00442E1500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 755917, 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 { 25403, 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 17968388840212703419", "10411042 1 17978792311971911286", "1100329 8 18411980299943337250", "11471102 20 18335986384809349702", "11582403 64 17057789992032137848", "12035758 1 18263342790561713352", "12107183 9 17693384335339993377", "12236239 1 17917990543284555403", "12553582 1 18267300920114915870", "12616971 3 18131068221783294429", "12730499 353 18336275638493754641", "12788726 201 17109588675831120386", "13134695 92 18337667491159960382", "13140716 1 18337388356914221186", "13533116 47 18411142429196290721", "13955234 65 18410292510470315539", "14170010 4 18411134732098009504", "14739800 52 17274810406788727969", "14955137 171 18270128915824894470", "15927050 60 18197216073776398166", "16945 1 18409449155018759734", "17818456 19 17413880821295366609", "17844677 252 18337397042044910245", "1813 80 18056208972590169446", "18785283 64 18260269685052006028", "19784866 34 18198058277754965249", "200 152 18270114613862899291", "20369508 70 18337108969022532342", "20645477 70 18260547814365204975", "21033648 29 17603857893701801605", "21049683 271 18260840254646539566", "21065201 7 16515407348532095787", "21267235 1 18267590100326382542", "21344244 78 18130493137882806273", "21641784 216 17753636563134977414", "22149856 69 18190198926781434067", "2255824 54 18413389826019884894", "2334 1 18120939674791445014", "23559900 14 18040442087869996877", "23929065 36 16977564241980328664", "2748010 2 18118696636742659630", "3091708 16 9360671911191636610", "312423 11 18200889383110644609", "350125 39 18192441985334806090", "46194498 28 17821734914147811455", "474 4 18342171223657172896", "495365 180 18408885174030516481", "5104073 3 18336551599022679771", "5895379 119 16486152599053944977", "633830 44 18058741319752142109", "6443956 14 18267303136518071884", "67856867 119 18343578551818143361", "7364860 26 18411980265282671536", "7471813 234 18059283267225685161", "81228 2 17255117849050964546", "8272917 22 18410859837058669279", "84936 182 18129942398453160048", "9981440 41 17909255129159535464", "9999458 23 18409168813734061070" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4379, 10, -1 }, { 1015, 10, -2 }, { 389, 10, -2 }, { 102, 10, -2 }, { 1707, 10, -2 }, { 58, 10, -2 }, { 4, 10, -2 }, { 133, 10, -2 }, { -35, 10, -2 }, { -766, 10, -2 }, { -67, 10, -2 }, { 58, 10, -2 }, { 41, 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 { 958752, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 24, 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 { 2, 6, 3, 4, 1, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "28", "1 -0.18", "10 -0.15", "11 -0.15", "13 -0.15", "14 -0.15", "15 0.14", "16 0.63", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 0.18", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.62", "6 0.31", "7 0.09", "8 -0.14", "9 0.31" } }, { 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 { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 3 acceptor", "1 4 acceptor", "6 12 17 18 19 20 21 rings", "6 4 5 6 7 9 10 rings", "6 5 6 8 11 13 14 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 1 } }