PC-Compounds ::= { { id { id cid 9971511 }, 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 { o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 9, 10, 13, 5, 14, 23, 8, 9, 7, 9, 11, 10, 12, 10, 13, 15, 24, 16, 25, 19, 17, 18, 16, 26, 27, 20, 28, 21, 29, 30, 31, 32, 22, 33, 22, 34, 35 }, order { double, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 241, 10, -3 }, { 2245, 10, -3 }, { -4973, 10, -4 }, { -14278, 10, -4 }, { -1544, 10, -4 }, { 20847, 10, -4 }, { 26108, 10, -4 }, { 3722, 10, -4 }, { 6921, 10, -4 }, { 17807, 10, -4 }, { 28846, 10, -4 }, { 39372, 10, -4 }, { -4687, 10, -4 }, { -25401, 10, -4 }, { 42052, 10, -4 }, { 47311, 10, -4 }, { -379, 10, -2 }, { -24265, 10, -4 }, { -12621, 10, -4 }, { -49024, 10, -4 }, { -35387, 10, -4 }, { -47767, 10, -4 }, { -14942, 10, -4 }, { 24983, 10, -4 }, { 437, 10, -2 }, { 48235, 10, -4 }, { 57593, 10, -4 }, { -39041, 10, -4 }, { -14793, 10, -4 }, { -23282, 10, -4 }, { -10433, 10, -4 }, { -9959, 10, -4 }, { -58664, 10, -4 }, { -34412, 10, -4 }, { -56427, 10, -4 } }, y { { -21695, 10, -4 }, { 24717, 10, -4 }, { 32518, 10, -4 }, { -72, 10, -3 }, { 1401, 10, -4 }, { -1016, 10, -3 }, { 1922, 10, -4 }, { 13013, 10, -4 }, { -10971, 10, -4 }, { 14051, 10, -4 }, { -21663, 10, -4 }, { 257, 10, -3 }, { 25159, 10, -4 }, { -4374, 10, -4 }, { -21003, 10, -4 }, { -8899, 10, -4 }, { -6187, 10, -4 }, { -6282, 10, -4 }, { 28057, 10, -4 }, { -983, 10, -3 }, { -9924, 10, -4 }, { -11699, 10, -4 }, { -2928, 10, -4 }, { -31228, 10, -4 }, { 11896, 10, -4 }, { -29933, 10, -4 }, { -8388, 10, -4 }, { -4756, 10, -4 }, { -5037, 10, -4 }, { 27046, 10, -4 }, { 38234, 10, -4 }, { 21185, 10, -4 }, { -11209, 10, -4 }, { -11387, 10, -4 }, { -14536, 10, -4 } }, z { { 10936, 10, -4 }, { -6063, 10, -4 }, { 12295, 10, -4 }, { 11468, 10, -4 }, { 6903, 10, -4 }, { 231, 10, -3 }, { -2134, 10, -4 }, { 2567, 10, -4 }, { 7014, 10, -4 }, { -2183, 10, -4 }, { 2316, 10, -4 }, { -6592, 10, -4 }, { 2483, 10, -4 }, { 3877, 10, -4 }, { -213, 10, -3 }, { -658, 10, -3 }, { 9973, 10, -4 }, { -997, 10, -3 }, { -9938, 10, -4 }, { 2385, 10, -4 }, { -17558, 10, -4 }, { -1138, 10, -3 }, { 21357, 10, -4 }, { 5735, 10, -4 }, { -10111, 10, -4 }, { -212, 10, -3 }, { -10041, 10, -4 }, { 20693, 10, -4 }, { -15152, 10, -4 }, { -7756, 10, -4 }, { -13283, 10, -4 }, { -18016, 10, -4 }, { 7194, 10, -4 }, { -28276, 10, -4 }, { -17288, 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 "0098273700000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 828264, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40617, 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 { "104564 63 18338516327026909765", "10498660 4 15574979659911377327", "11578080 2 17845632799372878393", "12236239 1 17988932193002250475", "12553582 1 18341607114041664239", "12788726 201 18338232661405693506", "13009979 54 17632302323741768419", "13134695 92 18271245048960242629", "13140716 1 18120378915613963632", "13540713 5 18118416038392711234", "13583140 156 14907334131836071170", "13911987 19 18041859401192342134", "14576447 43 18271522099682697735", "14739800 52 13696430070812093052", "15210252 30 17385710396978358909", "16752209 62 18188205408166174514", "16945 1 18334871540812738016", "17349148 13 18113898217912534466", "17357779 13 18260828189482160972", "17492 89 18194684757159403246", "1813 80 18131641088040761789", "18186145 218 17676204688935142547", "19784866 140 18260829267677409123", "200 152 18410575067752442966", "20626108 58 17488732510365141679", "20645477 70 18261957460906714859", "20775438 99 17548663706846829503", "21641784 216 18042423377695630452", "22112679 90 17988379108261693209", "221357 26 18334566950422228391", "2334 1 17688328084906069600", "23402539 116 18338238167870498602", "23559900 14 18263369256155803248", "25147074 1 18117569431503148386", "2748010 2 17831598822234549464", "2871803 45 18334294249557476222", "3323516 105 18187926248245752227", "46194498 28 17677328467302175935", "463206 1 18341048617985367830", "602551 16 15841549708071324479", "7164475 11 18267021657314926806", "7471813 234 18343579650934300920", "7970288 3 18341891874795652287" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43016, 10, -2 }, { 883, 10, -2 }, { 298, 10, -2 }, { 122, 10, -2 }, { 224, 10, -2 }, { 244, 10, -2 }, { 16, 10, -2 }, { -607, 10, -2 }, { 26, 10, -1 }, { -84, 10, -2 }, { -15, 10, -2 }, { 1, 10, 0 }, { -7, 10, -2 }, { -47, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 951734, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2286, 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 { 4, 15, 19, 3, 17, 5, 10, 13, 12, 2, 16, 7, 11, 6, 18, 1, 14, 8, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "32", "1 -0.57", "10 0.47", "11 -0.15", "12 -0.15", "13 0.49", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.06", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "4 -0.6", "5 0.11", "6 0.09", "7 0.09", "8 0.03", "9 0.47" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 14 17 18 20 21 22 rings", "6 5 6 7 8 9 10 rings", "6 6 7 11 12 15 16 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 7 } } }