PC-Compounds ::= { { id { id cid 56932092 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { o, o, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 13, 15, 6, 8, 9, 7, 10, 33, 11, 20, 40, 7, 25, 26, 27, 28, 16, 29, 30, 17, 31, 32, 11, 13, 15, 13, 14, 18, 15, 19, 34, 35, 36, 37, 38, 39, 21, 41, 22, 42, 23, 43, 44, 22, 45, 46, 24, 47, 48, 49 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 14429, 10, -4 }, { 25554, 10, -4 }, { -41911, 10, -4 }, { -6329, 10, -4 }, { -287, 10, -4 }, { -29565, 10, -4 }, { -18345, 10, -4 }, { -51115, 10, -4 }, { -48282, 10, -4 }, { 6183, 10, -4 }, { 899, 10, -3 }, { 30755, 10, -4 }, { 16944, 10, -4 }, { 33655, 10, -4 }, { 22953, 10, -4 }, { -55233, 10, -4 }, { -60815, 10, -4 }, { 41028, 10, -4 }, { 46839, 10, -4 }, { -3178, 10, -4 }, { 5415, 10, -3 }, { 57052, 10, -4 }, { -16565, 10, -4 }, { -26908, 10, -4 }, { -26384, 10, -4 }, { -30698, 10, -4 }, { -21263, 10, -4 }, { -16885, 10, -4 }, { -59923, 10, -4 }, { -46206, 10, -4 }, { -50438, 10, -4 }, { -41561, 10, -4 }, { -6717, 10, -4 }, { -61428, 10, -4 }, { -61415, 10, -4 }, { -4681, 10, -3 }, { -5902, 10, -3 }, { -64023, 10, -4 }, { -69218, 10, -4 }, { -7326, 10, -4 }, { 39022, 10, -4 }, { 49362, 10, -4 }, { 4239, 10, -4 }, { -2943, 10, -4 }, { 62105, 10, -4 }, { 6727, 10, -3 }, { -17854, 10, -4 }, { -36364, 10, -4 }, { -26165, 10, -4 } }, y { { 27297, 10, -4 }, { -24898, 10, -4 }, { 7282, 10, -4 }, { 10468, 10, -4 }, { -17861, 10, -4 }, { 13941, 10, -4 }, { 3771, 10, -4 }, { 16781, 10, -4 }, { 93, 10, -3 }, { 5177, 10, -4 }, { -799, 10, -3 }, { 1057, 10, -3 }, { 15289, 10, -4 }, { -3037, 10, -4 }, { -12907, 10, -4 }, { 27691, 10, -4 }, { -6614, 10, -4 }, { 19868, 10, -4 }, { -7403, 10, -4 }, { -28023, 10, -4 }, { 15494, 10, -4 }, { 1876, 10, -4 }, { -33947, 10, -4 }, { -33755, 10, -4 }, { 21061, 10, -4 }, { 19717, 10, -4 }, { -3392, 10, -4 }, { -1454, 10, -4 }, { 11817, 10, -4 }, { 21382, 10, -4 }, { 7795, 10, -4 }, { -6649, 10, -4 }, { 20556, 10, -4 }, { 34976, 10, -4 }, { 24044, 10, -4 }, { 3335, 10, -3 }, { -13023, 10, -4 }, { -13124, 10, -4 }, { 46, 10, -4 }, { -15919, 10, -4 }, { 30546, 10, -4 }, { -17973, 10, -4 }, { -36064, 10, -4 }, { -23848, 10, -4 }, { 22715, 10, -4 }, { -1525, 10, -4 }, { -38833, 10, -4 }, { -3829, 10, -3 }, { -29075, 10, -4 } }, z { { -1498, 10, -4 }, { -2435, 10, -4 }, { 411, 10, -3 }, { -5658, 10, -4 }, { -6181, 10, -4 }, { 151, 10, -4 }, { -1491, 10, -4 }, { 10389, 10, -4 }, { -7442, 10, -4 }, { -3967, 10, -4 }, { -4205, 10, -4 }, { 148, 10, -4 }, { -1751, 10, -4 }, { -93, 10, -4 }, { -2255, 10, -4 }, { 651, 10, -4 }, { -3341, 10, -4 }, { 221, 10, -3 }, { 1731, 10, -4 }, { 3565, 10, -4 }, { 4023, 10, -4 }, { 3783, 10, -4 }, { 538, 10, -4 }, { 9021, 10, -4 }, { 7895, 10, -4 }, { -9121, 10, -4 }, { -9175, 10, -4 }, { 8041, 10, -4 }, { 14596, 10, -4 }, { 19065, 10, -4 }, { -15706, 10, -4 }, { -11615, 10, -4 }, { -683, 10, -3 }, { 6024, 10, -4 }, { -7598, 10, -4 }, { -3423, 10, -4 }, { 5361, 10, -4 }, { -11553, 10, -4 }, { -1165, 10, -4 }, { -13216, 10, -4 }, { 2439, 10, -4 }, { 1586, 10, -4 }, { 3113, 10, -4 }, { 13705, 10, -4 }, { 5622, 10, -4 }, { 5194, 10, -4 }, { -909, 10, -3 }, { 6256, 10, -4 }, { 18773, 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 "0364B6FC00000001" }, { 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 { 6717, 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 { 5077, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10493431 412 18411136930815186405", "1100329 8 18410292549199003704", "11578080 2 16914517029577861290", "12107183 9 18335129853041943050", "12236239 1 17775000159208110157", "12633257 1 18261096479405249050", "13140716 1 18338789105301176352", "13631057 29 18059285566003548231", "14787075 74 18201714055216987889", "14790565 3 18410294709267191636", "15196674 1 18340768152715640565", "20028762 73 18200305520751170975", "21033648 29 18262498339050394397", "21197605 99 18341335599658784471", "21236236 1 18339077215095576071", "22182313 1 18057628601311005790", "23558518 356 17972039407536810010", "23559900 14 18268142235293280520", "335352 9 18411419493373522422", "338550 245 18188495807742184278", "350125 39 18121502624765932836", "3680242 22 18263076635306410866", "4073 2 18333735744631384587", "4340502 62 18412830170232344605", "474229 33 18411697699384300359", "5104073 3 18264755727633851368", "59755656 215 18411986832535580902" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46723, 10, -2 }, { 1336, 10, -2 }, { 369, 10, -2 }, { 78, 10, -2 }, { 589, 10, -2 }, { 246, 10, -2 }, { 6, 10, -2 }, { -71, 10, -1 }, { 16, 10, -1 }, { 262, 10, -2 }, { 58, 10, -2 }, { 41, 10, -2 }, { 5, 10, -2 }, { 12, 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 { 97364, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2655, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 34, 29, 36, 2, 3, 41, 28, 31, 33, 15, 25, 18, 11, 19, 9, 14, 24, 35, 22, 8, 6, 32, 7, 37, 12, 17, 40, 10, 4, 26, 23, 30, 13, 38, 5, 21, 39, 27, 20, 16 } } } } }, 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 { "31", "1 -0.57", "10 0.11", "11 0.11", "12 0.09", "13 0.47", "14 0.09", "15 0.47", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.51", "21 -0.15", "22 -0.15", "23 -0.29", "24 -0.3", "3 -0.81", "33 0.4", "4 -0.87", "40 0.4", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.87", "6 0.27", "7 0.37", "8 0.27", "9 0.27" } }, { 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 { 9, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 24 hydrophobe", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "6 10 11 12 13 14 15 rings", "6 12 14 18 19 21 22 rings" } } }, count { heavy-atom 24, 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 21 } } }