PC-Compounds ::= { { id { id cid 56643000 }, 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, 37, 38, 39 }, element { o, o, o, o, n, c, c, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 10, 11, 23, 26, 19, 7, 19, 29, 7, 10, 12, 11, 9, 10, 13, 11, 14, 15, 16, 17, 27, 18, 28, 20, 30, 21, 31, 18, 32, 33, 23, 22, 34, 22, 35, 36, 24, 25, 37, 26, 38, 39 }, order { double, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, 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, 37, 38, 39 }, conformers { { x { { -26638, 10, -4 }, { -7074, 10, -4 }, { 37163, 10, -4 }, { 12811, 10, -4 }, { 10779, 10, -4 }, { -745, 10, -3 }, { -2596, 10, -4 }, { -31163, 10, -4 }, { -26068, 10, -4 }, { -22139, 10, -4 }, { -11559, 10, -4 }, { 1506, 10, -4 }, { -44985, 10, -4 }, { -34775, 10, -4 }, { 6666, 10, -4 }, { 4892, 10, -4 }, { -53633, 10, -4 }, { -48536, 10, -4 }, { 17659, 10, -4 }, { 15213, 10, -4 }, { 1344, 10, -3 }, { 186, 10, -2 }, { 32065, 10, -4 }, { 41825, 10, -4 }, { 53681, 10, -4 }, { 5032, 10, -3 }, { -49211, 10, -4 }, { -31046, 10, -4 }, { 16398, 10, -4 }, { 412, 10, -3 }, { 95, 10, -3 }, { -64349, 10, -4 }, { -55277, 10, -4 }, { 19233, 10, -4 }, { 16078, 10, -4 }, { 25256, 10, -4 }, { 40601, 10, -4 }, { 63453, 10, -4 }, { 55842, 10, -4 } }, y { { 22916, 10, -4 }, { -26349, 10, -4 }, { -9637, 10, -4 }, { -20256, 10, -4 }, { -5878, 10, -4 }, { 927, 10, -3 }, { -3166, 10, -4 }, { -15, 10, -4 }, { -12859, 10, -4 }, { 11615, 10, -4 }, { -15039, 10, -4 }, { 20805, 10, -4 }, { 1905, 10, -4 }, { -23816, 10, -4 }, { 25019, 10, -4 }, { 27599, 10, -4 }, { -9027, 10, -4 }, { -21869, 10, -4 }, { -14294, 10, -4 }, { 36029, 10, -4 }, { 38608, 10, -4 }, { 42823, 10, -4 }, { -16196, 10, -4 }, { -23669, 10, -4 }, { -21563, 10, -4 }, { -12956, 10, -4 }, { 11822, 10, -4 }, { -33932, 10, -4 }, { 772, 10, -4 }, { 19827, 10, -4 }, { 24439, 10, -4 }, { -7521, 10, -4 }, { -30375, 10, -4 }, { 3931, 10, -3 }, { 43899, 10, -4 }, { 51394, 10, -4 }, { -29868, 10, -4 }, { -25788, 10, -4 }, { -8482, 10, -4 } }, z { { 2248, 10, -4 }, { -4524, 10, -4 }, { -8932, 10, -4 }, { 14523, 10, -4 }, { -3635, 10, -4 }, { -665, 10, -4 }, { -236, 10, -3 }, { 75, 10, -4 }, { -1684, 10, -4 }, { 675, 10, -4 }, { -2975, 10, -4 }, { -86, 10, -4 }, { 1286, 10, -4 }, { -2235, 10, -4 }, { 12169, 10, -4 }, { -11787, 10, -4 }, { 732, 10, -4 }, { -1023, 10, -4 }, { 4937, 10, -4 }, { 12723, 10, -4 }, { -11234, 10, -4 }, { 1021, 10, -4 }, { 1824, 10, -4 }, { 7999, 10, -4 }, { 561, 10, -4 }, { -9632, 10, -4 }, { 2664, 10, -4 }, { -3598, 10, -4 }, { -8899, 10, -4 }, { 21378, 10, -4 }, { -21415, 10, -4 }, { 1673, 10, -4 }, { -1452, 10, -4 }, { 22264, 10, -4 }, { -20344, 10, -4 }, { 1451, 10, -4 }, { 16766, 10, -4 }, { 2397, 10, -4 }, { -17766, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "03604DB800000001" }, { 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 { 823549, 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 { 45698, 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 { "10050765 1 18267020743099023767", "10369192 42 17414402252279641784", "10411042 1 18410854347795442367", "10675989 125 16606311370819359637", "1100329 8 18340211791353288969", "11045515 52 18260831441041624268", "11049842 53 17541104598791883964", "11578080 2 17750492079326719613", "11680986 33 18263927824825663075", "11963148 33 17475227381067733951", "12160290 23 17551202113752923464", "12236239 1 17968100772393004886", "12422481 6 17981287318750913400", "12553582 1 18336814313018374931", "12788726 201 18044653092682016730", "13140716 1 18268706121792146016", "133893 2 18193298470416956985", "13540713 4 18189042265949571183", "13540713 5 18129104601485500031", "13590594 115 18336555932291681809", "138480 1 18410572924453115880", "14028597 1 17486236670325250944", "14068700 675 18130490956524637725", "14787075 74 18114188514335586418", "14955137 171 18196119692868349923", "15042514 8 18194962929115709602", "15439362 3 18191585457139452277", "15664445 248 18270977799099800782", "15927050 60 17836651094985730158", "16719943 64 17545320143784578900", "17492 89 18194962074903079547", "17980427 23 17846502487521846305", "1813 80 18271815604962901534", "18336668 15 18186807954704723476", "20028762 73 16252799256235349070", "20101258 96 18335150764915323353", "20600515 1 18057616373169835492", "20642791 178 18263943080608001397", "20642791 35 18268154334764441764", "21029758 27 18336549335010560967", "21033648 29 17202465741716623331", "21049683 271 18188501266661526420", "22182313 1 18043786845239253573", "22311459 1 18411418368124180735", "2297311 6 18199476476378078334", "23352939 185 18272376382042328546", "23366157 5 18116710909778337293", "23419403 2 18189310498756034525", "23557571 272 18128545860072632022", "23559900 14 18339070584235289547", "23566358 27 18194962065953747535", "25147074 1 18129670824203883907", "3178227 256 18121235195055551897", "335352 9 18411418376708308279", "3380486 145 18049455755446076609", "350125 39 18410580591608198653", "352729 6 17327721913036612063", "43471831 8 17762895863304602605", "4409770 3 17756414968266903901", "469060 322 18267593407703694234", "5104073 3 18197793279190668075", "5385378 56 18124039193738378785", "57527358 35 15326531989205752634", "59755656 215 18123189262359668284", "70251023 43 18336828688643076187", "7164475 11 18119811314280188198", "7364860 26 18269836587085544313", "7399639 24 18059283255195598462", "9981440 41 17472696304808918112" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50661, 10, -2 }, { 949, 10, -2 }, { 511, 10, -2 }, { 101, 10, -2 }, { 135, 10, -2 }, { 546, 10, -2 }, { -8, 10, -2 }, { -963, 10, -2 }, { 49, 10, -2 }, { -435, 10, -2 }, { -18, 10, -2 }, { -72, 10, -2 }, { 42, 10, -2 }, { -27, 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 { 1140739, 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 { 2648, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 6, 3, 4, 5, 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 { "39", "1 -0.57", "10 0.47", "11 0.47", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.71", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.01", "27 0.15", "28 0.15", "29 0.37", "3 -0.28", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.54", "6 -0.01", "7 0.12", "8 0.09", "9 0.09" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "5 3 23 24 25 26 rings", "6 12 15 16 20 21 22 rings", "6 6 7 8 9 10 11 rings", "6 8 9 13 14 17 18 rings" } } }, count { heavy-atom 26, 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 4 } } }