PC-Compounds ::= { { id { id cid 54713096 }, 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 }, element { o, o, o, n, n, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 13, 15, 42, 17, 6, 13, 36, 17, 18, 37, 7, 8, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 12, 30, 31, 12, 32, 33, 34, 35, 14, 15, 17, 16, 18, 19, 20, 21, 38, 22, 39, 22, 40, 41 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 8585, 10, -4 }, { -8959, 10, -4 }, { -8845, 10, -4 }, { 14933, 10, -4 }, { -27481, 10, -4 }, { 29069, 10, -4 }, { 36373, 10, -4 }, { 3441, 10, -3 }, { 5154, 10, -3 }, { 388, 10, -2 }, { 5603, 10, -3 }, { 53337, 10, -4 }, { 6035, 10, -4 }, { -7753, 10, -4 }, { -14192, 10, -4 }, { -27993, 10, -4 }, { -14617, 10, -4 }, { -34321, 10, -4 }, { -35103, 10, -4 }, { -47389, 10, -4 }, { -48164, 10, -4 }, { -54298, 10, -4 }, { 29966, 10, -4 }, { 32277, 10, -4 }, { 34093, 10, -4 }, { 42812, 10, -4 }, { 2666, 10, -3 }, { 55622, 10, -4 }, { 55839, 10, -4 }, { 32092, 10, -4 }, { 38017, 10, -4 }, { 51349, 10, -4 }, { 66836, 10, -4 }, { 5979, 10, -3 }, { 56438, 10, -4 }, { 11693, 10, -4 }, { -32312, 10, -4 }, { -30651, 10, -4 }, { -52246, 10, -4 }, { -53539, 10, -4 }, { -64446, 10, -4 }, { 46, 10, -4 } }, y { { 18447, 10, -4 }, { -15239, 10, -4 }, { 29108, 10, -4 }, { 359, 10, -4 }, { 16082, 10, -4 }, { 376, 10, -4 }, { 10136, 10, -4 }, { -13977, 10, -4 }, { 8509, 10, -4 }, { -19653, 10, -4 }, { -1789, 10, -4 }, { -16339, 10, -4 }, { 9422, 10, -4 }, { 731, 10, -3 }, { -435, 10, -3 }, { -6349, 10, -4 }, { 18433, 10, -4 }, { 4048, 10, -4 }, { -18278, 10, -4 }, { 2674, 10, -4 }, { -19697, 10, -4 }, { -9233, 10, -4 }, { 4292, 10, -4 }, { 9543, 10, -4 }, { 20329, 10, -4 }, { -14496, 10, -4 }, { -20538, 10, -4 }, { 6197, 10, -4 }, { 18168, 10, -4 }, { -16484, 10, -4 }, { -30586, 10, -4 }, { 431, 10, -4 }, { -65, 10, -3 }, { -19207, 10, -4 }, { -2259, 10, -3 }, { -6297, 10, -4 }, { 23468, 10, -4 }, { -26667, 10, -4 }, { 10795, 10, -4 }, { -28993, 10, -4 }, { -10359, 10, -4 }, { -13082, 10, -4 } }, z { { -17033, 10, -4 }, { -13181, 10, -4 }, { 5107, 10, -4 }, { -3765, 10, -4 }, { 7367, 10, -4 }, { -6939, 10, -4 }, { 2342, 10, -4 }, { -734, 10, -3 }, { 2822, 10, -4 }, { 6151, 10, -4 }, { 13178, 10, -4 }, { 9496, 10, -4 }, { -9134, 10, -4 }, { -4351, 10, -4 }, { -653, 10, -3 }, { -1695, 10, -4 }, { 3062, 10, -4 }, { 5199, 10, -4 }, { -3711, 10, -4 }, { 999, 10, -3 }, { 1062, 10, -4 }, { 7903, 10, -4 }, { -17164, 10, -4 }, { 12515, 10, -4 }, { -1065, 10, -4 }, { -14383, 10, -4 }, { -11529, 10, -4 }, { -7081, 10, -4 }, { 5772, 10, -4 }, { 14215, 10, -4 }, { 5581, 10, -4 }, { 2285, 10, -3 }, { 14713, 10, -4 }, { 1099, 10, -4 }, { 17965, 10, -4 }, { 32, 10, -2 }, { 12402, 10, -4 }, { -9005, 10, -4 }, { 15338, 10, -4 }, { -575, 10, -4 }, { 116, 10, -2 }, { -16123, 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 "0342DB0800000002" }, { 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 { 548222, 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 { 40623, 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 { "10319926 262 18057605370112170606", "10670039 82 9655586205343724570", "11796584 16 17168140187261987179", "12107183 9 17835524817105577826", "12236239 1 18260268563902082769", "12363563 72 16081372921427493710", "12596602 18 18273496779901256634", "12633257 1 17131827707188839930", "12670546 177 8142087563262520402", "12839892 36 18201722838499481295", "12892183 10 18272650100244915638", "13533116 47 18260269689468415992", "13544653 18 18261114092612299661", "13551218 46 18410012108950988115", "13583140 156 17703209733974657992", "14178342 30 18266747878640055372", "1420 369 18186520994965156490", "14341114 176 18343301453592390416", "14341114 328 18272371992575202176", "14420673 8 17838059200383469558", "14849402 71 18268701883741444656", "15183329 4 8358265860525561106", "15342168 16 13470398989844100600", "17349148 13 17603871087524589666", "17492 89 18339641114833037642", "17857418 61 18408038524349633507", "17870717 6 13262397743756580747", "17959699 21 10015864275612231970", "1813 80 17821734926974716916", "18222031 100 17967540060391189092", "19377110 9 18410569622272001600", "19784866 240 17458347437548213759", "19862831 5 8502653705741217556", "200 152 16515682234564945332", "20645477 70 15864078684761289406", "20871999 31 10809351048316709265", "21033648 29 15913054183499131593", "21065198 48 18411139121728717744", "21065199 12 18201435823209526570", "21673915 165 18409728452547486114", "21857420 4 13413599528907397730", "22079108 93 13758071922248512999", "23366157 5 17905613551181282365", "23559900 14 17844834515170587380", "23845131 108 17335639509407344337", "2838139 119 11311786054793265851", "3009799 131 18342725331143162085", "3472631 163 10375865290494286738", "4058900 60 9942989753757745005", "5104073 3 18270954640788615002", "56616090 284 13695586650387362175", "57724786 102 14405177400986556082" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42518, 10, -2 }, { 13, 10, 0 }, { 234, 10, -2 }, { 117, 10, -2 }, { 54, 10, -1 }, { 39, 10, -2 }, { -1, 10, -1 }, { -596, 10, -2 }, { 548, 10, -2 }, { -38, 10, -2 }, { 6, 10, -2 }, { 38, 10, -2 }, { 4, 10, -2 }, { -82, 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 { 90801, 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 { 2318, 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, 6, 15, 7, 13, 1, 19, 9, 17, 3, 11, 10, 14, 5, 4, 18, 16, 8, 12 } } } } }, 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 { "23", "1 -0.57", "13 0.62", "14 0.03", "15 0.05", "16 0.03", "17 0.62", "18 0.12", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.57", "36 0.37", "37 0.37", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.45", "5 -0.55", "6 0.3" } }, { 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 16 18 19 20 21 22 rings", "6 5 14 15 16 17 18 rings", "7 6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 22, 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 36 } } }