PC-Compounds ::= { { id { id cid 54687283 }, 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 }, element { o, o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26 }, aid2 { 9, 41, 10, 15, 6, 10, 11, 12, 15, 35, 7, 13, 9, 16, 9, 10, 15, 20, 27, 28, 14, 29, 30, 18, 33, 17, 31, 32, 19, 34, 21, 22, 19, 36, 37, 26, 38, 23, 39, 24, 40, 25, 42, 25, 43, 44, 45, 46 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 5955, 10, -4 }, { 5453, 10, -4 }, { -7138, 10, -4 }, { 22299, 10, -4 }, { -1789, 10, -3 }, { 28306, 10, -4 }, { 2259, 10, -3 }, { 4904, 10, -4 }, { 10536, 10, -4 }, { 10872, 10, -4 }, { 28327, 10, -4 }, { -30873, 10, -4 }, { 39826, 10, -4 }, { -40107, 10, -4 }, { -7246, 10, -4 }, { 28536, 10, -4 }, { -42935, 10, -4 }, { 45589, 10, -4 }, { 39946, 10, -4 }, { 40725, 10, -4 }, { -34645, 10, -4 }, { -53841, 10, -4 }, { -37262, 10, -4 }, { -56458, 10, -4 }, { -48169, 10, -4 }, { 42697, 10, -4 }, { 30371, 10, -4 }, { 21186, 10, -4 }, { -2954, 10, -3 }, { -35187, 10, -4 }, { -49572, 10, -4 }, { -35741, 10, -4 }, { 4461, 10, -3 }, { 24394, 10, -4 }, { -16802, 10, -4 }, { 54444, 10, -4 }, { 44381, 10, -4 }, { 48846, 10, -4 }, { -26125, 10, -4 }, { -60359, 10, -4 }, { -1852, 10, -4 }, { -30808, 10, -4 }, { -64947, 10, -4 }, { -50206, 10, -4 }, { 5197, 10, -3 }, { 35166, 10, -4 } }, y { { 24032, 10, -4 }, { -22467, 10, -4 }, { -9286, 10, -4 }, { -935, 10, -3 }, { 5951, 10, -4 }, { 3547, 10, -4 }, { 14487, 10, -4 }, { 366, 10, -4 }, { 12535, 10, -4 }, { -11469, 10, -4 }, { -20703, 10, -4 }, { 5751, 10, -4 }, { 5571, 10, -4 }, { -4894, 10, -4 }, { -1611, 10, -4 }, { 27187, 10, -4 }, { -2784, 10, -4 }, { 18218, 10, -4 }, { 29032, 10, -4 }, { -24828, 10, -4 }, { -8578, 10, -4 }, { 4959, 10, -4 }, { -6629, 10, -4 }, { 691, 10, -3 }, { 1115, 10, -4 }, { -37063, 10, -4 }, { -18101, 10, -4 }, { -29011, 10, -4 }, { 394, 10, -3 }, { 15747, 10, -4 }, { -496, 10, -3 }, { -14865, 10, -4 }, { -2372, 10, -4 }, { 35901, 10, -4 }, { 11863, 10, -4 }, { 19599, 10, -4 }, { 38902, 10, -4 }, { -17722, 10, -4 }, { -14653, 10, -4 }, { 9541, 10, -4 }, { 21858, 10, -4 }, { -11141, 10, -4 }, { 12944, 10, -4 }, { 2634, 10, -4 }, { -39492, 10, -4 }, { -44822, 10, -4 } }, z { { -1547, 10, -3 }, { -4808, 10, -4 }, { -28227, 10, -4 }, { 4236, 10, -4 }, { -14231, 10, -4 }, { 5556, 10, -4 }, { -1126, 10, -4 }, { -10519, 10, -4 }, { -937, 10, -3 }, { -348, 10, -3 }, { 11204, 10, -4 }, { -20585, 10, -4 }, { 1339, 10, -3 }, { -1471, 10, -3 }, { -18682, 10, -4 }, { 187, 10, -4 }, { -39, 10, -4 }, { 14585, 10, -4 }, { 7981, 10, -4 }, { 3988, 10, -4 }, { 9568, 10, -4 }, { 3916, 10, -4 }, { 23129, 10, -4 }, { 17477, 10, -4 }, { 27084, 10, -4 }, { -1053, 10, -4 }, { 21644, 10, -4 }, { 11616, 10, -4 }, { -31307, 10, -4 }, { -1936, 10, -3 }, { -20262, 10, -4 }, { -1614, 10, -3 }, { 19021, 10, -4 }, { -4835, 10, -4 }, { -6037, 10, -4 }, { 2072, 10, -3 }, { 8885, 10, -4 }, { 2781, 10, -4 }, { 663, 10, -3 }, { -3474, 10, -4 }, { -20828, 10, -4 }, { 30609, 10, -4 }, { 20558, 10, -4 }, { 37643, 10, -4 }, { -6126, 10, -4 }, { -236, 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 "0342763300000002" }, { 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 { 705639, 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 { 40621, 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 { "10498660 4 15554178016821279041", "10670039 82 16200160914718343321", "10794284 68 17697349251626884080", "10928967 22 14635166663210655169", "10981352 41 17386866061467167379", "11049842 53 16271933696731968342", "11370993 144 18333731286998656521", "11552529 35 17985819574205331975", "11595378 159 17346594192714298697", "12390115 104 17834674177801535596", "12422481 6 17915739777925037921", "12596602 18 17988074629592891683", "12633257 1 17823139085086221953", "12717326 68 17319595864819915139", "13140716 1 17901918028465351016", "13257819 101 12102975930870581650", "13726171 33 15141258559234637799", "13965767 371 17917443011979377485", "14020679 6 17757545253499041693", "14347329 18 15267072479091857288", "14739800 52 16485821771035005218", "14950920 106 18341343210403760355", "15475509 8 17560255622083606654", "15475509 84 18129101104570277696", "16992787 43 18412834578087310198", "17913733 40 18338506560492877168", "1813 80 17915743072808909406", "20600515 1 16153972587345622909", "20603629 256 18411976966341710311", "20739085 24 18341334413962298732", "21033648 29 17821725027322921499", "21033650 10 15338556162425131550", "21756936 100 17772754003313780744", "22182313 1 17967799531976207190", "22849341 161 18059576815803760254", "23559900 14 17385726859339610007", "341906 21 16056876944616216505", "38570 142 17987810734070642140", "602551 16 15864055568699007320", "6371380 46 17607235464489050797", "6823239 73 17022912228508930838", "7808743 9 16343707677005128721", "9849439 229 16701754752687845273" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5075, 10, -1 }, { 1199, 10, -2 }, { 306, 10, -2 }, { 239, 10, -2 }, { 1037, 10, -2 }, { 94, 10, -2 }, { -15, 10, -2 }, { -44, 10, -2 }, { 761, 10, -2 }, { -691, 10, -2 }, { 21, 10, -2 }, { 317, 10, -2 }, { -13, 10, -2 }, { 32, 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 { 1092852, 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 { 2767, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 22, 10, 19, 35, 25, 12, 46, 67, 44, 61, 58, 33, 21, 8, 14, 36, 70, 57, 1, 18, 63, 27, 7, 24, 26, 40, 66, 52, 45, 68, 59, 62, 69, 23, 73, 11, 74, 16, 60, 30, 4, 29, 55, 32, 13, 3, 48, 49, 38, 20, 71, 50, 64, 6, 47, 15, 34, 41, 9, 65, 5, 42, 17, 56, 53, 28, 72, 31, 37, 51, 39, 43, 54 } } } } }, 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 { "40", "1 -0.53", "10 0.62", "11 0.44", "12 0.3", "13 -0.15", "14 0.14", "15 0.62", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.29", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.3", "3 -0.57", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.45", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.73", "6 0.12", "7 0.03", "8 0.03", "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 { 7, 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 { "8", "1 1 donor", "1 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 5 donor", "6 17 21 22 23 24 25 rings", "6 4 6 7 8 9 10 rings", "6 6 7 13 16 18 19 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 7 } } }