PC-Compounds ::= { { id { id cid 54682384 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 15, 15, 16, 16, 17, 19, 19, 19, 20, 20 }, aid2 { 14, 29, 12, 18, 20, 34, 7, 8, 12, 18, 19, 28, 10, 11, 9, 21, 22, 10, 23, 24, 15, 14, 16, 13, 14, 18, 17, 25, 17, 26, 27, 20, 30, 31, 32, 33 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, 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 }, conformers { { x { { -10914, 10, -4 }, { -1307, 10, -4 }, { -2542, 10, -3 }, { -47602, 10, -4 }, { 15833, 10, -4 }, { -29035, 10, -4 }, { 20011, 10, -4 }, { 27531, 10, -4 }, { 39875, 10, -4 }, { 33784, 10, -4 }, { 11415, 10, -4 }, { 264, 10, -3 }, { -7064, 10, -4 }, { -292, 10, -3 }, { 39735, 10, -4 }, { 17475, 10, -4 }, { 31481, 10, -4 }, { -21423, 10, -4 }, { -43367, 10, -4 }, { -50728, 10, -4 }, { 28079, 10, -4 }, { 26242, 10, -4 }, { 46859, 10, -4 }, { 44984, 10, -4 }, { 50466, 10, -4 }, { 11517, 10, -4 }, { 35925, 10, -4 }, { -24547, 10, -4 }, { -20137, 10, -4 }, { -46101, 10, -4 }, { -45891, 10, -4 }, { -6154, 10, -3 }, { -47804, 10, -4 }, { -52498, 10, -4 } }, y { { -18774, 10, -4 }, { 2822, 10, -3 }, { 15601, 10, -4 }, { -19382, 10, -4 }, { 12899, 10, -4 }, { 2456, 10, -4 }, { -306, 10, -4 }, { 21561, 10, -4 }, { 12269, 10, -4 }, { -1291, 10, -4 }, { -10994, 10, -4 }, { 16589, 10, -4 }, { 5157, 10, -4 }, { -7701, 10, -4 }, { -13719, 10, -4 }, { -23582, 10, -4 }, { -24899, 10, -4 }, { 8384, 10, -4 }, { 4103, 10, -4 }, { -6589, 10, -4 }, { 28659, 10, -4 }, { 27272, 10, -4 }, { 14557, 10, -4 }, { 13127, 10, -4 }, { -14882, 10, -4 }, { -32577, 10, -4 }, { -34819, 10, -4 }, { -3299, 10, -4 }, { -15856, 10, -4 }, { 14054, 10, -4 }, { 3429, 10, -4 }, { -5069, 10, -4 }, { -6452, 10, -4 }, { -25943, 10, -4 } }, z { { 4446, 10, -4 }, { -34, 10, -3 }, { 1239, 10, -3 }, { -4939, 10, -4 }, { -9, 10, -2 }, { -6527, 10, -4 }, { -27, 10, -3 }, { -2808, 10, -4 }, { -3363, 10, -4 }, { -1629, 10, -4 }, { 1491, 10, -4 }, { 181, 10, -4 }, { 2107, 10, -4 }, { 2718, 10, -4 }, { -1247, 10, -4 }, { 1871, 10, -4 }, { 517, 10, -4 }, { 3335, 10, -4 }, { -7449, 10, -4 }, { 417, 10, -4 }, { 5518, 10, -4 }, { -12068, 10, -4 }, { 4742, 10, -4 }, { -13001, 10, -4 }, { -2274, 10, -4 }, { 3216, 10, -4 }, { 852, 10, -4 }, { -13598, 10, -4 }, { 5355, 10, -4 }, { -3793, 10, -4 }, { -18082, 10, -4 }, { -305, 10, -4 }, { 10967, 10, -4 }, { 309, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342631000000001" }, { 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 { 54456, 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 { 45881, 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 { "10967382 1 18409733971696135600", "11471102 20 18408041797436213116", "11680986 33 18335427918833375691", "11806522 49 18411417319391979031", "12236239 1 18060421292436952177", "12403259 226 18335976455145706764", "12596599 1 17915755175488133133", "13009979 54 17772477793940549698", "13140716 1 18408610283802932930", "13583140 156 16515406304349108496", "13862211 1 18263926541153129066", "14251717 144 18410009918754491750", "14576447 43 18342171210993661143", "14790565 3 17543645569752009293", "15196674 1 18410575063214648717", "15442244 35 18267587901318262650", "15536298 74 18342455920106982760", "16945 1 18336272232669195296", "17492 89 18269556052865570383", "19422 9 18200596895325960521", "200 152 18343864429136189347", "20645477 70 18334855013140389774", "21267235 1 18339932532310657998", "21501502 16 18267591195690359248", "221490 88 18335424616425764947", "2334 1 18193002740817901776", "23379529 103 18129949966096287310", "23402539 116 18194678172979046798", "23402655 69 18410852149177992181", "23559900 14 18410849945712128138", "23598288 3 17846495886389169069", "2748010 2 18193007117394877128", "2871803 45 18335699416643119213", "3323516 105 18335416898400877143", "335352 9 18049725113829317900", "33824 294 18409164437552581280", "34934 24 18340200899241989790", "46194498 28 17604144934887504541", "5104073 3 18340486677433008097", "602551 16 15554152770618359159", "7364860 26 18412825768544922520", "9709674 26 18335707143384645963" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37815, 10, -2 }, { 866, 10, -2 }, { 276, 10, -2 }, { 74, 10, -2 }, { 855, 10, -2 }, { 5, 10, -2 }, { 4, 10, -2 }, { 255, 10, -2 }, { -146, 10, -2 }, { -149, 10, -2 }, { 7, 10, -2 }, { 34, 10, -2 }, { -8, 10, -2 }, { -49, 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 { 828888, 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 { 2055, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 10, 14, 9, 2, 19, 5, 3, 8, 7, 16, 12, 11, 15, 4, 6, 17, 18 } } } } }, 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 { "26", "1 -0.53", "10 -0.14", "11 0.03", "12 0.62", "13 0.03", "14 0.05", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.62", "19 0.3", "2 -0.57", "20 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "29 0.45", "3 -0.57", "34 0.4", "4 -0.68", "5 -0.48", "6 -0.73", "7 0.12", "8 0.3", "9 0.14" } }, { 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 { 44, 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 { "9", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 donor", "5 5 7 8 9 10 rings", "6 5 7 11 12 13 14 rings", "6 7 10 11 15 16 17 rings" } } }, count { heavy-atom 20, 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 } } }