PC-Compounds ::= { { id { id cid 70637464 }, 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 }, element { o, o, o, o, o, o, 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, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21 }, aid2 { 12, 32, 12, 18, 33, 18, 22, 34, 22, 8, 9, 12, 23, 10, 11, 14, 15, 13, 18, 17, 24, 16, 25, 19, 26, 20, 27, 17, 22, 28, 21, 29, 21, 30, 31 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 23, parity any, 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 }, conformers { { x { { 732, 10, -3 }, { 24006, 10, -4 }, { -9981, 10, -4 }, { 6617, 10, -4 }, { -47467, 10, -4 }, { -50073, 10, -4 }, { 11499, 10, -4 }, { -268, 10, -3 }, { 21604, 10, -4 }, { -9692, 10, -4 }, { -8899, 10, -4 }, { 15147, 10, -4 }, { -22923, 10, -4 }, { 19619, 10, -4 }, { 32783, 10, -4 }, { -29142, 10, -4 }, { -22129, 10, -4 }, { -3449, 10, -4 }, { 28813, 10, -4 }, { 41978, 10, -4 }, { 39991, 10, -4 }, { -42943, 10, -4 }, { 1299, 10, -3 }, { -3663, 10, -4 }, { -2834, 10, -3 }, { 11186, 10, -4 }, { 34472, 10, -4 }, { -26579, 10, -4 }, { 27296, 10, -4 }, { 50687, 10, -4 }, { 47156, 10, -4 }, { 9599, 10, -4 }, { -5707, 10, -4 }, { -5678, 10, -3 } }, y { { 23538, 10, -4 }, { 26985, 10, -4 }, { -21763, 10, -4 }, { -24896, 10, -4 }, { 10971, 10, -4 }, { -1, 10, 0 }, { 5708, 10, -4 }, { 4001, 10, -4 }, { 318, 10, -4 }, { -7754, 10, -4 }, { 1441, 10, -3 }, { 19852, 10, -4 }, { -9098, 10, -4 }, { 2537, 10, -4 }, { -68, 10, -2 }, { 1309, 10, -4 }, { 13064, 10, -4 }, { -18765, 10, -4 }, { -2361, 10, -4 }, { -11698, 10, -4 }, { -9478, 10, -4 }, { -78, 10, -4 }, { -166, 10, -4 }, { 23651, 10, -4 }, { -18298, 10, -4 }, { 8189, 10, -4 }, { -8586, 10, -4 }, { 21406, 10, -4 }, { -595, 10, -4 }, { -17234, 10, -4 }, { -13282, 10, -4 }, { 32497, 10, -4 }, { -29181, 10, -4 }, { 9934, 10, -4 } }, z { { 2336, 10, -3 }, { 8372, 10, -4 }, { 25256, 10, -4 }, { 10046, 10, -4 }, { -1552, 10, -3 }, { -7148, 10, -4 }, { 8193, 10, -4 }, { 3806, 10, -4 }, { -2015, 10, -4 }, { 6496, 10, -4 }, { -3089, 10, -4 }, { 12868, 10, -4 }, { 229, 10, -3 }, { -15643, 10, -4 }, { 2334, 10, -4 }, { -4606, 10, -4 }, { -7295, 10, -4 }, { 13704, 10, -4 }, { -2492, 10, -3 }, { -6942, 10, -4 }, { -20569, 10, -4 }, { -8979, 10, -4 }, { 17379, 10, -4 }, { -539, 10, -3 }, { 4384, 10, -4 }, { -19446, 10, -4 }, { 12919, 10, -4 }, { -12645, 10, -4 }, { -35529, 10, -4 }, { -3555, 10, -4 }, { -27791, 10, -4 }, { 26642, 10, -4 }, { 30045, 10, -4 }, { -18425, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435D79800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 707154, 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 { 55999, 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 { "10610426 29 15769489833431778315", "10906281 52 18272375325576008064", "11370993 70 17894636954606850022", "11578080 2 17903106608365665616", "11640471 11 15647334211876558788", "11961588 58 17241612895207893126", "12363563 72 17916881131482726054", "13149001 5 18339930419112551042", "13544653 18 15554446262655146279", "13911987 19 17986694721531820188", "14115302 16 17967535675087258566", "15848702 151 17704070698828959117", "16945 1 18411421670030339257", "17780758 139 13251440926282988014", "1813 80 16486989370584307876", "18186145 218 18409445903960638193", "18915476 22 17843974877444998384", "20645476 183 16877664586495978635", "20645477 70 17989200495029193989", "20671657 53 17489311862518812021", "20832881 197 18342177709268585017", "21069387 34 17203619184921329878", "22182313 1 18118412979553271923", "231179 274 14707211002330316294", "23419403 2 18053691309889531458", "23493267 7 16515409573056259833", "23526113 38 18271528684014950472", "23557571 272 17825394243305772352", "23559900 14 18334583451923949702", "238 59 17916021459123534132", "2637199 183 16443353039521884430", "2748010 2 18118974834232075355", "298252 57 16950292788571966632", "3286 77 18201717362152090413", "463206 1 18272934873324935518", "4990 188 18342731923506368159", "5262128 65 17989212542243920208", "633830 44 18337657690414025069", "81228 2 17609500780316838571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41753, 10, -2 }, { 765, 10, -2 }, { 229, 10, -2 }, { 214, 10, -2 }, { 457, 10, -2 }, { 88, 10, -2 }, { -14, 10, -2 }, { -195, 10, -2 }, { 56, 10, -1 }, { -75, 10, -2 }, { -159, 10, -2 }, { -67, 10, -2 }, { -36, 10, -2 }, { 144, 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 { 908997, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2255, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 6, 4, 15, 8, 5, 9, 7, 14, 3, 10, 2, 12, 11, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.65", "10 0.09", "11 -0.15", "12 0.66", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.09", "17 -0.15", "18 0.63", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.63", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.5", "33 0.5", "34 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 0.35", "8 -0.14", "9 -0.14" } }, { 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 { 5, 10, 0 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 1 2 12 anion", "3 3 4 18 anion", "3 5 6 22 anion", "6 8 10 11 13 16 17 rings", "6 9 14 15 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }