PC-Compounds ::= { { id { id cid 5142209 }, 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 }, element { br, f, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19 }, aid2 { 18, 20, 9, 10, 11, 9, 11, 14, 10, 11, 15, 9, 10, 12, 13, 21, 16, 17, 22, 23, 24, 25, 26, 27, 18, 28, 19, 29, 20, 20, 30 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -44642, 10, -4 }, { -52966, 10, -4 }, { 23265, 10, -4 }, { -1912, 10, -4 }, { 44532, 10, -4 }, { 34061, 10, -4 }, { 2129, 10, -3 }, { 9974, 10, -4 }, { 22856, 10, -4 }, { 8949, 10, -4 }, { 34053, 10, -4 }, { -1343, 10, -4 }, { -14931, 10, -4 }, { 47204, 10, -4 }, { 20923, 10, -4 }, { -22014, 10, -4 }, { -20457, 10, -4 }, { -34911, 10, -4 }, { -33352, 10, -4 }, { -40579, 10, -4 }, { -1135, 10, -4 }, { 52242, 10, -4 }, { 46608, 10, -4 }, { 53147, 10, -4 }, { 1091, 10, -3 }, { 27794, 10, -4 }, { 24311, 10, -4 }, { -17561, 10, -4 }, { -14933, 10, -4 }, { -37768, 10, -4 } }, y { { 4779, 10, -4 }, { 6599, 10, -4 }, { -2633, 10, -3 }, { 13494, 10, -4 }, { 15057, 10, -4 }, { -5652, 10, -4 }, { 14504, 10, -4 }, { -6875, 10, -4 }, { -14069, 10, -4 }, { 7866, 10, -4 }, { 8498, 10, -4 }, { -14076, 10, -4 }, { -8617, 10, -4 }, { -11922, 10, -4 }, { 29101, 10, -4 }, { -5139, 10, -4 }, { -704, 10, -3 }, { 3, 10, -3 }, { -1872, 10, -4 }, { 1662, 10, -4 }, { -24932, 10, -4 }, { -7926, 10, -4 }, { -228, 10, -2 }, { -9296, 10, -4 }, { 33084, 10, -4 }, { 33208, 10, -4 }, { 32257, 10, -4 }, { -6436, 10, -4 }, { -9759, 10, -4 }, { -601, 10, -4 } }, z { { -23732, 10, -4 }, { 5799, 10, -4 }, { -1938, 10, -4 }, { 2546, 10, -4 }, { -431, 10, -4 }, { -1263, 10, -4 }, { 642, 10, -4 }, { 271, 10, -4 }, { -1088, 10, -4 }, { 1249, 10, -4 }, { -387, 10, -4 }, { 633, 10, -4 }, { 1935, 10, -4 }, { -2438, 10, -4 }, { 1122, 10, -4 }, { -9473, 10, -4 }, { 14562, 10, -4 }, { -8229, 10, -4 }, { 15807, 10, -4 }, { 4412, 10, -4 }, { -35, 10, -4 }, { -113, 10, -2 }, { -325, 10, -3 }, { 6374, 10, -4 }, { -694, 10, -4 }, { -6344, 10, -4 }, { 11042, 10, -4 }, { -19313, 10, -4 }, { 23518, 10, -4 }, { 25647, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "004E76C100000001" }, { 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 { 521255, 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 { 30447, 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 { "11471102 20 18411418423356842662", "11543360 7 15338842022763820432", "11796584 16 16805600314306359794", "12236239 1 17632579340542159379", "12403259 415 17894348865606966853", "12654215 9 18333726923317041574", "13134695 92 18411135797291973596", "13140716 1 18266740371374741298", "13583140 156 17967810565737115331", "13675066 3 18040439931326955002", "13760787 5 18342455932744003950", "14790565 3 18049172360756855484", "15196674 1 18411704326350097906", "15219456 202 18187086177974374667", "15375358 24 18114175341422592791", "15653759 3 17312823801015629803", "16945 1 18411986875216267130", "17349148 13 17561363993469304087", "17357779 13 18335699386589073316", "1813 80 17699586748677643958", "18186145 218 18261106379099007811", "19049666 15 17822569387580819027", "19862831 5 17131835391075041473", "200 152 17988921158751076043", "20645477 56 17967254213211721195", "20645477 70 18411983546463911374", "21033648 29 17894620466301292541", "21267235 1 18341344292524521562", "21639500 275 18341609360303785057", "21728266 224 15769764741720005111", "221357 26 18265317453126227197", "22289505 5 18263632992189458292", "231179 274 18113328726096024096", "23175994 123 18262810566055448687", "23402539 116 16128367160679118181", "23402655 69 18343861134374099061", "23493267 7 16950557762205341201", "23557571 272 16950570947712820175", "23559900 14 17023464123454376834", "25 1 18409448119678284442", "2748010 2 18050294966227622298", "2838139 119 18269271258696908097", "335352 9 18411422795823792190", "350125 39 17978800334548223082", "4072396 5 18263906822804818466", "474 4 18341051925162342040", "5104073 3 18410575132113805738", "602551 16 16298679394102174483", "633830 44 17987257675131543484", "7471813 234 17704064092879582048", "77492 1 17561084692004579315", "8272917 22 18343027652968208007", "9971528 1 18131069321110240696", "9981440 41 17195143269132203168" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38269, 10, -2 }, { 975, 10, -2 }, { 208, 10, -2 }, { 134, 10, -2 }, { 198, 10, -2 }, { 64, 10, -2 }, { 35, 10, -2 }, { 126, 10, -2 }, { 179, 10, -2 }, { -271, 10, -2 }, { 0, 10, 0 }, { 251, 10, -2 }, { 6, 10, -2 }, { 83, 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 { 811454, 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 { 2192, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "24", "1 -0.11", "10 0.62", "11 0.69", "12 -0.18", "13 0.03", "14 0.3", "15 0.3", "16 -0.15", "17 -0.15", "18 0.11", "19 -0.15", "2 -0.19", "20 0.19", "21 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.57", "5 -0.57", "6 -0.42", "7 -0.42", "8 0.03", "9 0.62" } }, { 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 { 14, 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 { "6", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 13 16 17 18 19 20 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 20, 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 1 } } }