PC-Compounds ::= { { id { id cid 19931688 }, 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 }, element { o, o, o, o, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 15, 16, 16, 17 }, aid2 { 7, 12, 25, 14, 26, 15, 27, 7, 8, 9, 7, 10, 11, 12, 18, 13, 19, 15, 20, 16, 21, 14, 14, 22, 17, 17, 23, 24 }, order { double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 4211, 10, -4 }, { -26753, 10, -4 }, { -47349, 10, -4 }, { 34236, 10, -4 }, { -9775, 10, -4 }, { 15968, 10, -4 }, { 3729, 10, -4 }, { -12046, 10, -4 }, { -20114, 10, -4 }, { 19272, 10, -4 }, { 24402, 10, -4 }, { -24655, 10, -4 }, { -32723, 10, -4 }, { -34994, 10, -4 }, { 31009, 10, -4 }, { 36139, 10, -4 }, { 39442, 10, -4 }, { -411, 10, -3 }, { -18526, 10, -4 }, { 12737, 10, -4 }, { 21929, 10, -4 }, { -40686, 10, -4 }, { 42702, 10, -4 }, { 48598, 10, -4 }, { -18494, 10, -4 }, { -53216, 10, -4 }, { 273, 10, -2 } }, y { { -26879, 10, -4 }, { 21601, 10, -4 }, { 9473, 10, -4 }, { 1938, 10, -3 }, { -8133, 10, -4 }, { -676, 10, -3 }, { -14511, 10, -4 }, { 3904, 10, -4 }, { -14225, 10, -4 }, { 2705, 10, -4 }, { -879, 10, -3 }, { 9852, 10, -4 }, { -8278, 10, -4 }, { 3761, 10, -4 }, { 10142, 10, -4 }, { -1354, 10, -4 }, { 8113, 10, -4 }, { 8689, 10, -4 }, { -23577, 10, -4 }, { 427, 10, -3 }, { -16123, 10, -4 }, { -13123, 10, -4 }, { -2931, 10, -4 }, { 13876, 10, -4 }, { 24331, 10, -4 }, { 3863, 10, -4 }, { 1947, 10, -3 } }, z { { -891, 10, -4 }, { 12169, 10, -4 }, { -2007, 10, -4 }, { -1681, 10, -3 }, { -626, 10, -4 }, { 1121, 10, -4 }, { -15, 10, -3 }, { 6045, 10, -4 }, { -7737, 10, -4 }, { -8576, 10, -4 }, { 12045, 10, -4 }, { 5604, 10, -4 }, { -8177, 10, -4 }, { -1506, 10, -4 }, { -7349, 10, -4 }, { 13272, 10, -4 }, { 3575, 10, -4 }, { 11728, 10, -4 }, { -13042, 10, -4 }, { -17129, 10, -4 }, { 19679, 10, -4 }, { -13763, 10, -4 }, { 21781, 10, -4 }, { 4587, 10, -4 }, { 16519, 10, -4 }, { -7366, 10, -4 }, { -23628, 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 "0130222800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 52799, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3045, 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 { "10465860 228 18339644412940256810", "10498660 4 18202281416017640569", "10646746 165 18060132137710413872", "11471102 22 16515674542542236298", "11640471 11 18335425689919318252", "12173636 292 17988077786583875461", "12236239 1 18334006212102690114", "12403814 3 18113610180362841661", "12788726 201 17829890193818733890", "13583140 156 16950277451117327651", "13764800 53 18338527425132836107", "14123260 362 18412271648332261201", "14289901 80 15502381157306795678", "14739800 52 17983839350070081944", "15342168 16 18040724700723073141", "15775835 57 18333731346774770756", "16945 1 18059854012597457095", "17357779 13 14114943787136161789", "17357990 137 18334581243862372934", "18186145 218 18260261936867927942", "19107657 47 17385713695238349892", "19107657 9 18411145731372182356", "192875 21 18337095839286461420", "20279233 1 16487253287628924694", "20539926 19 18410017641163803156", "20671657 53 14692309300201951388", "20715895 44 17829312602638168925", "21524375 3 18409729560406273362", "21713013 43 14692566641425447845", "2255824 54 18264774246578691898", "23048698 100 17967527982473627994", "23402539 116 18059841905279516830", "23557571 272 16987990738615383983", "23559900 14 17846499249237467124", "4340502 62 17676492701527324387", "4409770 3 16029293122516677318", "474 4 18259705579514953267", "5281201 14 15554455093218955952", "537710 114 18342173358693716761", "57096353 35 18200864154367162239", "6333272 397 18409171008446505307", "7364860 26 17915738669850388526", "77492 1 18261666060534915562", "9981440 41 17398103246312677560" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32637, 10, -2 }, { 789, 10, -2 }, { 195, 10, -2 }, { 12, 10, -1 }, { 121, 10, -2 }, { 26, 10, -2 }, { -5, 10, -2 }, { -353, 10, -2 }, { -17, 10, -2 }, { 29, 10, -2 }, { -9, 10, -2 }, { -83, 10, -2 }, { -36, 10, -2 }, { -151, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 713381, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 177, 10, 0 } } } } }, 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 { 1, 15, 8, 19, 10, 21, 24, 4, 7, 16, 2, 12, 17, 3, 6, 20, 13, 23, 11, 25, 27, 18, 28, 9, 5, 26, 22, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 0.08", "15 0.08", "16 -0.15", "17 -0.15", "18 0.15", "19 0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.45", "26 0.45", "27 0.45", "3 -0.53", "4 -0.53", "5 0.09", "6 0.09", "7 0.4", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "6 5 8 9 12 13 14 rings", "6 6 10 11 15 16 17 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 51 } } }