PC-Compounds ::= { { id { id cid 57766411 }, 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 { o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 9, 30, 10, 10, 12, 26, 5, 6, 7, 8, 9, 10, 17, 18, 19, 20, 21, 22, 23, 24, 25, 11, 12, 13, 14, 15, 27, 16, 28, 16, 29, 31 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, 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 }, conformers { { x { { -3531, 10, -4 }, { -17095, 10, -4 }, { 5173, 10, -4 }, { -26179, 10, -4 }, { -11436, 10, -4 }, { -32555, 10, -4 }, { -28187, 10, -4 }, { -32799, 10, -4 }, { -1563, 10, -4 }, { -8179, 10, -4 }, { 12642, 10, -4 }, { 15595, 10, -4 }, { 23386, 10, -4 }, { 28807, 10, -4 }, { 36606, 10, -4 }, { 39315, 10, -4 }, { -42676, 10, -4 }, { -2685, 10, -3 }, { -33734, 10, -4 }, { -38967, 10, -4 }, { -2435, 10, -3 }, { -24592, 10, -4 }, { -4294, 10, -3 }, { -33985, 10, -4 }, { -27264, 10, -4 }, { 7655, 10, -4 }, { 21836, 10, -4 }, { 3099, 10, -3 }, { 44788, 10, -4 }, { 3082, 10, -4 }, { 49587, 10, -4 } }, y { { 23151, 10, -4 }, { -22755, 10, -4 }, { -17638, 10, -4 }, { 3385, 10, -4 }, { 364, 10, -4 }, { -2566, 10, -4 }, { 18598, 10, -4 }, { -278, 10, -3 }, { 9507, 10, -4 }, { -14276, 10, -4 }, { 5463, 10, -4 }, { -8243, 10, -4 }, { 1448, 10, -3 }, { -12856, 10, -4 }, { 9906, 10, -4 }, { -374, 10, -3 }, { 1449, 10, -4 }, { 79, 10, -4 }, { -13429, 10, -4 }, { 20767, 10, -4 }, { 23544, 10, -4 }, { 23377, 10, -4 }, { 1223, 10, -4 }, { -13637, 10, -4 }, { -302, 10, -4 }, { -27492, 10, -4 }, { 25228, 10, -4 }, { -23503, 10, -4 }, { 17046, 10, -4 }, { 27216, 10, -4 }, { -7259, 10, -4 } }, z { { -439, 10, -4 }, { 208, 10, -4 }, { -211, 10, -4 }, { 77, 10, -4 }, { -41, 10, -4 }, { 12715, 10, -4 }, { -33, 10, -4 }, { -1233, 10, -3 }, { -215, 10, -4 }, { 26, 10, -4 }, { -93, 10, -4 }, { -224, 10, -4 }, { 334, 10, -4 }, { -207, 10, -4 }, { 373, 10, -4 }, { 59, 10, -4 }, { 14089, 10, -4 }, { 21702, 10, -4 }, { 12566, 10, -4 }, { 88, 10, -4 }, { 8965, 10, -4 }, { -922, 10, -3 }, { -13581, 10, -4 }, { -11965, 10, -4 }, { -21469, 10, -4 }, { -245, 10, -4 }, { 739, 10, -4 }, { -339, 10, -4 }, { 682, 10, -4 }, { -6275, 10, -4 }, { 97, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0371720B00000001" }, { 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 { 6022, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30471, 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 { "10411042 1 16177070788963257611", "10608611 8 18411697707821422912", "10967382 1 18410855447512278766", "11132069 177 18341324561423294600", "11471102 20 18410006611518975612", "12032990 46 18408330981488933890", "12251169 10 18410577301151046914", "12382932 28 18412263973441799346", "12491281 212 18412553110439732048", "13140716 1 18338799026106100010", "13221675 6 18409731738086392306", "13296908 3 18186242831149501936", "13380535 21 18339091487566994358", "13380535 76 18411978061758993286", "13581323 91 18114468936844498554", "13583140 156 16950271936200049424", "13897977 150 18340203098064811208", "14144814 61 18410575076273643528", "14289901 80 15647058157233010384", "14325111 11 18410855443085689508", "15196674 1 18410856538180796836", "15219456 202 18408326561951710088", "15309172 13 18413113835737458299", "15442244 35 18266737987652190834", "15536298 74 18343864411966863110", "15775835 57 18272934899352272449", "16945 1 18410575067725958774", "17804303 29 18339366258410855950", "17844478 74 18040443187112742257", "18186145 218 18130794442797257640", "193761 8 17834113430469322764", "200 152 18130497613718522567", "20510252 161 18271810085924735953", "20645477 70 18340480058830661527", "21267235 1 18410582790087998806", "21501502 16 18339361997481596870", "2334 1 18194401323587103342", "23402539 116 18343010078046175548", "23402655 69 18343013359417221893", "23463225 33 18408324393299141652", "23493267 7 17531523187793725745", "23559900 14 18343301458240759428", "238 59 15949600588433955533", "2748010 2 18267025131748303382", "3286 77 16916489424346264466", "335352 9 18122624955412352670", "5104073 3 18409729530541833344", "528886 8 18411694409238833082", "53812653 166 18271242832719779152", "69090 78 18342735234588809399", "7364860 26 18197215841616230838", "74978 22 18410008875019403524", "8809292 202 18334299785907659410", "9709674 26 18343022181580793190" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31255, 10, -2 }, { 634, 10, -2 }, { 207, 10, -2 }, { 81, 10, -2 }, { 19, 10, -1 }, { 4, 10, -2 }, { 1, 10, -2 }, { 49, 10, -2 }, { 5, 10, -2 }, { -26, 10, -2 }, { -1, 10, -2 }, { -67, 10, -2 }, { -6, 10, -2 }, { 3, 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 { 677137, 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 { 1712, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1 } } } } }, 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 { "19", "1 -0.53", "10 0.62", "11 0.03", "12 0.12", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.57", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.45", "31 0.15", "4 0.14", "5 -0.12", "9 0.05" } }, { 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 { 1, 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 { "6", "1 1 donor", "1 2 acceptor", "1 3 donor", "4 4 6 7 8 hydrophobe", "6 11 12 13 14 15 16 rings", "6 3 5 9 10 11 12 rings" } } }, count { heavy-atom 16, 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 15 } } }