PC-Compounds ::= { { id { id cid 52221734 }, 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 }, element { o, n, n, n, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 12, 6, 12, 28, 8, 11, 35, 8, 13, 14, 15, 36, 7, 8, 26, 9, 10, 27, 29, 30, 31, 32, 33, 34, 13, 18, 14, 19, 17, 16, 22, 17, 23, 37, 20, 38, 21, 39, 21, 40, 41, 24, 42, 25, 43, 25, 44, 45 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 2, top 8, bottom 7, below 26, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 4942, 10, -4 }, { 528, 10, -4 }, { -29861, 10, -4 }, { -25585, 10, -4 }, { 30852, 10, -4 }, { -12843, 10, -4 }, { -16069, 10, -4 }, { -22725, 10, -4 }, { -30037, 10, -4 }, { -5772, 10, -4 }, { -37858, 10, -4 }, { 8894, 10, -4 }, { -35007, 10, -4 }, { 21797, 10, -4 }, { 42319, 10, -4 }, { 40423, 10, -4 }, { 27432, 10, -4 }, { -47061, 10, -4 }, { -41637, 10, -4 }, { -53567, 10, -4 }, { -50918, 10, -4 }, { 54104, 10, -4 }, { 50783, 10, -4 }, { 6424, 10, -3 }, { 62626, 10, -4 }, { -13105, 10, -4 }, { -15882, 10, -4 }, { 3697, 10, -4 }, { -37861, 10, -4 }, { -3209, 10, -3 }, { -30932, 10, -4 }, { 4237, 10, -4 }, { -8378, 10, -4 }, { -5274, 10, -4 }, { -29362, 10, -4 }, { 29367, 10, -4 }, { 22932, 10, -4 }, { -49099, 10, -4 }, { -39649, 10, -4 }, { -60823, 10, -4 }, { -56135, 10, -4 }, { 55369, 10, -4 }, { 49659, 10, -4 }, { 73522, 10, -4 }, { 7065, 10, -3 } }, y { { 4966, 10, -4 }, { 12927, 10, -4 }, { 1249, 10, -4 }, { 287, 10, -4 }, { -3823, 10, -4 }, { 17692, 10, -4 }, { 30354, 10, -4 }, { 635, 10, -3 }, { 3581, 10, -3 }, { 41496, 10, -4 }, { -8774, 10, -4 }, { 6718, 10, -4 }, { -9179, 10, -4 }, { 2329, 10, -4 }, { -6856, 10, -4 }, { -245, 10, -3 }, { 3322, 10, -4 }, { -17261, 10, -4 }, { -18545, 10, -4 }, { -26521, 10, -4 }, { -27169, 10, -4 }, { -13098, 10, -4 }, { -4355, 10, -4 }, { -14884, 10, -4 }, { -10586, 10, -4 }, { 20583, 10, -4 }, { 27748, 10, -4 }, { 1359, 10, -3 }, { 28587, 10, -4 }, { 44925, 10, -4 }, { 38233, 10, -4 }, { 384, 10, -2 }, { 50439, 10, -4 }, { 44315, 10, -4 }, { 4297, 10, -4 }, { -5861, 10, -4 }, { 7682, 10, -4 }, { -16739, 10, -4 }, { -19127, 10, -4 }, { -33341, 10, -4 }, { -34474, 10, -4 }, { -16445, 10, -4 }, { -1054, 10, -4 }, { -197, 10, -2 }, { -12084, 10, -4 } }, z { { -20919, 10, -4 }, { 407, 10, -4 }, { -10833, 10, -4 }, { 10957, 10, -4 }, { -13056, 10, -4 }, { -2315, 10, -4 }, { 6083, 10, -4 }, { -346, 10, -4 }, { 2782, 10, -4 }, { 3796, 10, -4 }, { -5972, 10, -4 }, { -9117, 10, -4 }, { 7649, 10, -4 }, { -4834, 10, -4 }, { -6066, 10, -4 }, { 7049, 10, -4 }, { 7679, 10, -4 }, { -12133, 10, -4 }, { 15758, 10, -4 }, { -3912, 10, -4 }, { 9788, 10, -4 }, { -10309, 10, -4 }, { 16408, 10, -4 }, { -851, 10, -4 }, { 12308, 10, -4 }, { -12914, 10, -4 }, { 16752, 10, -4 }, { 10024, 10, -4 }, { 5311, 10, -4 }, { 8502, 10, -4 }, { -7863, 10, -4 }, { 6968, 10, -4 }, { 9561, 10, -4 }, { -6777, 10, -4 }, { -20464, 10, -4 }, { -22845, 10, -4 }, { 16494, 10, -4 }, { -22768, 10, -4 }, { 26411, 10, -4 }, { -8278, 10, -4 }, { 15919, 10, -4 }, { -2055, 10, -3 }, { 26695, 10, -4 }, { -3819, 10, -4 }, { 19483, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031CD72600000001" }, { 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 { 422008, 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 { 5602, 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 { "10074138 170 18198636445215412321", "11370993 144 16916236437845397524", "11545043 162 18201435823336094856", "11809386 21 18261669281517755794", "12166972 35 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99 17181924979209613371", "20832881 197 18262521519948064427", "21033648 29 17130121154080167168", "21304303 282 17903056860329435589", "21315759 148 18271524200902698754", "2132832 1 18259710007827326164", "21344244 78 17129886026343292323", "2303208 19 17632303320574906790", "23559900 14 17605549067149571279", "255183 313 18124330320045245633", "3004659 81 17894629292000058775", "312425 54 17560814216186510483", "32027 91 18048876592382061443", "4015057 19 14996576104831396996", "4073 2 18270117886722846490", "46194498 28 12758306902638634062", "463206 1 18189618422437668603", "5104073 3 18343580716613867720", "563151 74 15697449806416706929", "5718773 13 18266734874033796007", "57527585 103 16734420147431756955", "5924683 9 18338796719355266345", "59755656 520 18048310047071450445", "613672 6 18341332270911268463", "77188 2 18339360889591830061", "7970288 3 18338800125497233067", "960060 61 15430031076407720118" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48869, 10, -2 }, { 1498, 10, -2 }, { 368, 10, -2 }, { 147, 10, -2 }, { 1429, 10, -2 }, { 414, 10, -2 }, { -5, 10, -2 }, { -1492, 10, -2 }, { 233, 10, -2 }, { -601, 10, -2 }, { 74, 10, -2 }, { 33, 10, -2 }, { -48, 10, -2 }, { 19, 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 { 1076903, 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 { 2635, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 3, 16, 15, 13, 18, 14, 17, 6, 20, 5, 9, 19, 4, 7, 11, 21, 8, 10, 2 } } } } }, 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 { "33", "1 -0.57", "11 -0.15", "12 0.71", "13 0.23", "14 -0.24", "15 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.73", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.37", "3 0.03", "35 0.27", "36 0.27", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 0.03", "6 0.48", "8 0.01" } }, { 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 { 5, 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 { "11", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 5 cation", "1 5 donor", "3 3 4 8 cation", "3 7 9 10 hydrophobe", "5 3 4 8 11 13 rings", "5 5 14 15 16 17 rings", "6 11 13 18 19 20 21 rings", "6 15 16 22 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }