PC-Compounds ::= { { id { id cid 68400587 }, 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 }, element { f, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 16, 4, 5, 17, 6, 8, 7, 9, 11, 18, 19, 12, 13, 10, 17, 10, 20, 21, 22, 23, 24, 14, 25, 15, 26, 16, 27, 16, 28 }, order { single, single, double, triple, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { -56047, 10, -4 }, { 6444, 10, -4 }, { 52237, 10, -4 }, { 19884, 10, -4 }, { -768, 10, -4 }, { 27608, 10, -4 }, { -15112, 10, -4 }, { 26421, 10, -4 }, { 48, 10, -2 }, { 18661, 10, -4 }, { 33737, 10, -4 }, { -23116, 10, -4 }, { -20939, 10, -4 }, { -36943, 10, -4 }, { -34766, 10, -4 }, { -42768, 10, -4 }, { 40666, 10, -4 }, { 35377, 10, -4 }, { 20914, 10, -4 }, { -1284, 10, -4 }, { 23262, 10, -4 }, { 25995, 10, -4 }, { 38907, 10, -4 }, { 40994, 10, -4 }, { -18771, 10, -4 }, { -14868, 10, -4 }, { -43177, 10, -4 }, { -39307, 10, -4 } }, y { { 3471, 10, -4 }, { 6841, 10, -4 }, { -81, 10, -2 }, { 5395, 10, -4 }, { -3768, 10, -4 }, { 17275, 10, -4 }, { -1898, 10, -4 }, { -6097, 10, -4 }, { -1569, 10, -3 }, { -16796, 10, -4 }, { 25174, 10, -4 }, { -10297, 10, -4 }, { 8313, 10, -4 }, { -8483, 10, -4 }, { 10129, 10, -4 }, { 1731, 10, -4 }, { -7201, 10, -4 }, { 14253, 10, -4 }, { 23934, 10, -4 }, { -24005, 10, -4 }, { -26052, 10, -4 }, { 28576, 10, -4 }, { 34016, 10, -4 }, { 19308, 10, -4 }, { -18282, 10, -4 }, { 14939, 10, -4 }, { -1501, 10, -3 }, { 18073, 10, -4 } }, z { { -348, 10, -4 }, { -3666, 10, -4 }, { 469, 10, -4 }, { -3567, 10, -4 }, { 602, 10, -4 }, { -8334, 10, -4 }, { 361, 10, -4 }, { 579, 10, -4 }, { 494, 10, -3 }, { 4899, 10, -4 }, { 3183, 10, -4 }, { -7384, 10, -4 }, { 7868, 10, -4 }, { -7626, 10, -4 }, { 7627, 10, -4 }, { -12, 10, -3 }, { 518, 10, -4 }, { -15455, 10, -4 }, { -13931, 10, -4 }, { 8351, 10, -4 }, { 827, 10, -3 }, { 10149, 10, -4 }, { -685, 10, -4 }, { 8886, 10, -4 }, { -13353, 10, -4 }, { 13994, 10, -4 }, { -13664, 10, -4 }, { 13475, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0413B5CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 413873, 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 { 25372, 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 18260831492718063406", "12236239 1 18343581824388030855", "12403259 415 17894342285205665573", "13140716 1 18188207723380608362", "13760787 5 18342455959220585501", "13862211 1 18261108514199355794", "15196674 1 18338516447196141343", "15342168 16 17824269408445564957", "15536298 74 18341612650644522092", "15848702 151 18271811155730262718", "16945 1 18187079529824079282", "17802600 8 18408321060125282932", "17834072 33 18341330076161497647", "18186145 218 18114174263417495590", "19050596 39 18413390942821885315", "19422 9 18343864445941752679", "200 152 18412541003333197159", "20279233 1 16370733591090139067", "20612939 158 18334017211514188660", "20645477 70 18410575084673992519", "21033648 29 17095510803832219405", "21267235 1 18412553097887438059", "2255824 54 18334577940948425082", "22854114 111 18335704957061383529", "23402539 116 17704062976525220845", "23402655 69 18336824187284760413", "23557571 272 16486979449167350816", "23558518 356 17753050789504577810", "23559900 14 18202279243122579746", "26918003 58 18040721355318004763", "2748010 2 17971770001945936066", "29717793 49 18060416898442523365", "474 4 18188773975668202628", "5104073 3 18337111262830299435", "57096353 35 18271239547122344087", "633830 44 18335416902200095887", "67856867 119 18200586029412486976", "7364860 26 18413953888759907620", "77492 1 18343300358043452823", "84936 182 18200029689413851408", "9971528 1 18342175536611179966", "9981440 41 17548126084272932440", "9999458 23 17749111106208358302" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33262, 10, -2 }, { 973, 10, -2 }, { 186, 10, -2 }, { 84, 10, -2 }, { 347, 10, -2 }, { 67, 10, -2 }, { 2, 10, -2 }, { 98, 10, -2 }, { 24, 10, -2 }, { -191, 10, -2 }, { -13, 10, -2 }, { 21, 10, -2 }, { 5, 10, -2 }, { -76, 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 { 7189, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1835, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.19", "10 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.19", "17 0.48", "2 -0.62", "20 0.15", "21 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.56", "4 0.17", "5 0.31", "6 0.14", "8 0.07", "9 -0.15" } }, { 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 { 2, 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 { "5", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "6 2 4 5 8 9 10 rings", "6 7 12 13 14 15 16 rings" } } }, count { heavy-atom 17, 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 2 } } }