PC-Compounds ::= { { id { id cid 5167480 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 15, 17, 6, 9, 7, 10, 16, 17, 23, 7, 11, 12, 11, 13, 14, 10, 24, 25, 26, 27, 28, 13, 29, 30, 18, 31, 16, 19, 20, 18, 23, 21, 32, 22, 33, 22, 34, 35 }, order { single, single, single, single, single, single, single, double, triple, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 8, lbottom 31, right 18, rtop 17, rbottom 23, parity any, type planar } }, 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 }, conformers { { x { { 29894, 10, -4 }, { -45726, 10, -4 }, { -57684, 10, -4 }, { 2749, 10, -3 }, { -2049, 10, -4 }, { -38371, 10, -4 }, { -44176, 10, -4 }, { -16495, 10, -4 }, { -59593, 10, -4 }, { -64427, 10, -4 }, { -24512, 10, -4 }, { -3616, 10, -3 }, { -22313, 10, -4 }, { -2048, 10, -4 }, { 44254, 10, -4 }, { 40967, 10, -4 }, { 21422, 10, -4 }, { 6832, 10, -4 }, { 57478, 10, -4 }, { 513, 10, -2 }, { 67514, 10, -4 }, { 64487, 10, -4 }, { 1914, 10, -4 }, { -60952, 10, -4 }, { -6511, 10, -3 }, { -6268, 10, -3 }, { -75152, 10, -4 }, { -2005, 10, -3 }, { -40602, 10, -4 }, { -16176, 10, -4 }, { 1518, 10, -4 }, { 59916, 10, -4 }, { 49048, 10, -4 }, { 77816, 10, -4 }, { 72424, 10, -4 } }, y { { -16096, 10, -4 }, { -5355, 10, -4 }, { 4953, 10, -4 }, { 9503, 10, -4 }, { -2456, 10, -3 }, { 112, 10, -4 }, { 5209, 10, -4 }, { 5993, 10, -4 }, { -2011, 10, -4 }, { -4035, 10, -4 }, { 366, 10, -4 }, { 10956, 10, -4 }, { 11328, 10, -4 }, { 6346, 10, -4 }, { -6643, 10, -4 }, { 6879, 10, -4 }, { -1727, 10, -4 }, { -3022, 10, -4 }, { -10887, 10, -4 }, { 16472, 10, -4 }, { -1191, 10, -4 }, { 12317, 10, -4 }, { -14906, 10, -4 }, { 8364, 10, -4 }, { -8523, 10, -4 }, { -14305, 10, -4 }, { -1974, 10, -4 }, { -3731, 10, -4 }, { 15055, 10, -4 }, { 15782, 10, -4 }, { 15484, 10, -4 }, { -21415, 10, -4 }, { 2705, 10, -3 }, { -4264, 10, -4 }, { 19716, 10, -4 } }, z { { 805, 10, -4 }, { 17288, 10, -4 }, { -6833, 10, -4 }, { -124, 10, -3 }, { -14549, 10, -4 }, { 7099, 10, -4 }, { -4542, 10, -4 }, { -1247, 10, -4 }, { 16245, 10, -4 }, { 2016, 10, -4 }, { 8686, 10, -4 }, { -14409, 10, -4 }, { -12752, 10, -4 }, { 412, 10, -4 }, { 2114, 10, -4 }, { 757, 10, -4 }, { -1311, 10, -4 }, { -3209, 10, -4 }, { 4189, 10, -4 }, { 1501, 10, -4 }, { 4888, 10, -4 }, { 3564, 10, -4 }, { -9471, 10, -4 }, { 1954, 10, -3 }, { 23097, 10, -4 }, { -1423, 10, -4 }, { 1317, 10, -4 }, { 17723, 10, -4 }, { -23438, 10, -4 }, { -20548, 10, -4 }, { 5151, 10, -4 }, { 5229, 10, -4 }, { 48, 10, -3 }, { 6487, 10, -4 }, { 4134, 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 "004ED97800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 722469, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40716, 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 { "10 15 18041274461591804240", "10638233 991 17275101769080873024", "106641 1 18342178907849381699", "11045977 3 17821732766474427776", "11315181 36 15864076472642388725", "12166972 35 18260551130249464412", "12236239 1 16845292722274911021", "12507560 40 18186799149952973614", "12516196 113 16660082209058428876", "12596602 18 16950559987267828688", "12730499 353 18335703824092227482", "12916748 109 17988648476063102100", "13288520 33 16732704952605692329", "13533116 47 16988565650791430502", "13583140 156 17968085409078202622", "13631057 29 17346305060470666111", "1420 363 18041000635001989424", "14341114 176 18187087256491246280", "14341114 328 17418096499141806455", "14848160 23 17749109989120988651", "14849402 71 17560233760014885352", "14856354 85 17275102873303569189", "15183329 4 11455900147683804262", "15716309 27 18410011039851797243", "17834072 8 10952052247079943536", "17844677 252 18334580113985930524", "18006028 8 12035446142737175902", "18222031 100 14345798245031212046", "18927931 339 16950288403837599475", "19377110 9 17703791379509216834", "19489759 90 16588023498487285173", "20281389 69 15051736365234094666", "20681677 155 14692849190312410957", "21033648 144 17844790655407983284", "21033648 29 18338496591700138184", "21236236 1 18130219479900028943", "21623969 137 18411704274604820398", "220451 1 16630522925693541044", "22224240 67 18272653463368092003", "23198884 109 14333413350044864231", "23402539 116 16877942746195474671", "23557571 272 17749390304789073069", "23559900 14 17022905696059138477", "23569943 247 16628578899237466902", "3004659 81 15647059274119621460", "34797466 226 17677068888116303822", "3545911 37 18409165515726438188", "4073 2 17240770614036121866", "4325135 7 18413385454265293815", "4340502 62 17894912919219660690", "474229 33 18272651246827324871", "5104073 3 18115305549187168481", "542803 24 16988842778554024216", "5758199 1 17632861931667210618", "59682541 35 18261395606196282729", "59755656 215 17240481381953244890", "59755656 520 17489585670952889735", "67856867 119 16081946956164089653" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45548, 10, -2 }, { 1781, 10, -2 }, { 156, 10, -2 }, { 122, 10, -2 }, { 285, 10, -2 }, { 38, 10, -2 }, { -1, 10, -2 }, { -193, 10, -2 }, { -529, 10, -2 }, { 131, 10, -2 }, { 47, 10, -2 }, { -175, 10, -2 }, { 2, 10, -1 }, { 98, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1004835, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2457, 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 "2012.02.08" }, value ivec { 2, 10, 3, 12, 20, 17, 7, 19, 16, 8, 1, 13, 5, 9, 14, 6, 11, 18, 4, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.28", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.18", "15 0.04", "16 0.23", "17 0.33", "18 0.11", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.49", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.56", "6 0.08", "7 0.08", "8 0.03", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 28, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 4 15 16 17 rings", "6 15 16 19 20 21 22 rings", "6 2 3 6 7 9 10 rings", "6 6 7 8 11 12 13 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }