PC-Compounds ::= { { id { id cid 1717870 }, 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 }, element { cl, cl, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 12, 12, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21 }, aid2 { 15, 16, 9, 11, 13, 9, 10, 11, 11, 13, 25, 9, 12, 13, 17, 22, 23, 14, 24, 15, 16, 18, 19, 21, 26, 20, 27, 20, 28, 29, 30, 31 }, order { single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 13, right 12, rtop 24, rbottom 14, 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 }, conformers { { x { { -23743, 10, -4 }, { -17936, 10, -4 }, { 17767, 10, -4 }, { 34515, 10, -4 }, { -10705, 10, -4 }, { 26616, 10, -4 }, { 12058, 10, -4 }, { 2667, 10, -4 }, { 16183, 10, -4 }, { 40092, 10, -4 }, { 2516, 10, -3 }, { -796, 10, -3 }, { 404, 10, -4 }, { -21942, 10, -4 }, { -29785, 10, -4 }, { -27223, 10, -4 }, { 45875, 10, -4 }, { -43051, 10, -4 }, { -4049, 10, -3 }, { -48403, 10, -4 }, { 49901, 10, -4 }, { 46413, 10, -4 }, { 39826, 10, -4 }, { -679, 10, -3 }, { 10934, 10, -4 }, { 4702, 10, -3 }, { -4936, 10, -3 }, { -44825, 10, -4 }, { -58731, 10, -4 }, { 54101, 10, -4 }, { 49075, 10, -4 } }, y { { 10038, 10, -4 }, { -20568, 10, -4 }, { -14459, 10, -4 }, { 22152, 10, -4 }, { 14784, 10, -4 }, { 3519, 10, -4 }, { 18018, 10, -4 }, { -538, 10, -4 }, { -468, 10, -3 }, { -203, 10, -4 }, { 14998, 10, -4 }, { -7785, 10, -4 }, { 11286, 10, -4 }, { -5058, 10, -4 }, { 2961, 10, -4 }, { -10529, 10, -4 }, { -9579, 10, -4 }, { 5538, 10, -4 }, { -7952, 10, -4 }, { 82, 10, -4 }, { -22026, 10, -4 }, { 8723, 10, -4 }, { -4692, 10, -4 }, { -16552, 10, -4 }, { 26248, 10, -4 }, { -5953, 10, -4 }, { 11779, 10, -4 }, { -1212, 10, -3 }, { 209, 10, -3 }, { -28321, 10, -4 }, { -26138, 10, -4 } }, z { { 25656, 10, -4 }, { -19422, 10, -4 }, { 14595, 10, -4 }, { -9105, 10, -4 }, { -9794, 10, -4 }, { 2647, 10, -4 }, { -9165, 10, -4 }, { 2692, 10, -4 }, { 7303, 10, -4 }, { 6841, 10, -4 }, { -5428, 10, -4 }, { 6484, 10, -4 }, { -5923, 10, -4 }, { 2833, 10, -4 }, { 11062, 10, -4 }, { -8818, 10, -4 }, { -3265, 10, -4 }, { 7603, 10, -4 }, { -12273, 10, -4 }, { -4063, 10, -4 }, { -461, 10, -4 }, { 7462, 10, -4 }, { 16836, 10, -4 }, { 1282, 10, -3 }, { -15024, 10, -4 }, { -13451, 10, -4 }, { 13882, 10, -4 }, { -21329, 10, -4 }, { -6756, 10, -4 }, { -8229, 10, -4 }, { 9538, 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 "001A366E00000001" }, { 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 { 54123, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35522, 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 16515683347082742571", "10369192 42 16085342356025379428", "11370993 70 17275106119544932182", "11471102 20 17967529107728919620", "11578080 2 18054753356908747625", "12107183 9 17126503648870992762", "12236239 1 18342738525050450051", "12553582 1 18114454570617049010", "12596599 1 18338808895651133358", "12633257 1 16773807999575473347", "12670546 56 17632293454386070850", "13140716 1 17823136898995042690", "13533116 47 18271805760855407507", "14115302 16 17917992793256737266", "14739800 52 17345745430189523576", "15653759 3 15647330879208887625", "15848702 151 18341616975529071654", "16945 1 17894903044730761048", "17349148 13 17846497041133842231", "17357779 13 17822005381017840468", "1813 80 18336556997612044990", "18186145 218 17386000710728101714", "19141452 34 18272647939765966366", "19489759 90 16486975063842236875", "19784866 140 17677050119172854882", "200 152 18410569587321386889", "20600515 1 16917067793532998377", "20645477 70 18113335340683224630", "21267235 1 18260554407155867723", "21728266 224 17346306133552892399", "22182313 1 17677033712397784404", "23175994 123 17458068157669056701", "23402539 116 16845285021847046305", "23557571 272 15554181301870120872", "23559900 14 17203317949111255442", "2838139 119 18261385587093337181", "3286 77 17774995804443230792", "573450 72 17704354351032445915", "633830 44 17822288015461569502", "77492 1 18341890818649278875", "9971528 1 18410852162331886856", "9981440 41 17260173918590535544" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40834, 10, -2 }, { 96, 10, -1 }, { 202, 10, -2 }, { 163, 10, -2 }, { 414, 10, -2 }, { 68, 10, -2 }, { -18, 10, -2 }, { 236, 10, -2 }, { -52, 10, -2 }, { 23, 10, -2 }, { 41, 10, -2 }, { -5, 10, -2 }, { -56, 10, -2 }, { -222, 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 { 858546, 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 { 2299, 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 "2010.05.05" }, value ivec { 1, 4, 3, 2 } } } } }, 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 { "29", "1 -0.18", "10 0.44", "11 0.69", "12 -0.18", "13 0.62", "14 0.03", "15 0.18", "16 0.18", "17 -0.29", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.3", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 -0.57", "6 -0.42", "7 -0.49", "8 0.03", "9 0.62" } }, { 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 { 34, 10, -1 } }, { 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 { "7", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 14 15 16 18 19 20 rings", "6 6 7 8 9 11 13 rings" } } }, count { heavy-atom 21, 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 3 } } }