PC-Compounds ::= { { id { id cid 70684849 }, 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 }, element { o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17 }, aid2 { 5, 7, 6, 15, 15, 5, 6, 9, 8, 10, 12, 18, 19, 11, 20, 14, 21, 11, 22, 23, 13, 24, 16, 17, 15, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, 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, 29, 30, 31 }, conformers { { x { { 12297, 10, -4 }, { -32293, 10, -4 }, { -39245, 10, -4 }, { -9787, 10, -4 }, { 47, 10, -4 }, { -22109, 10, -4 }, { 23624, 10, -4 }, { -2566, 10, -4 }, { -7604, 10, -4 }, { -24855, 10, -4 }, { -14986, 10, -4 }, { 34601, 10, -4 }, { 40862, 10, -4 }, { -17298, 10, -4 }, { -30433, 10, -4 }, { 5181, 10, -3 }, { 37935, 10, -4 }, { 27149, 10, -4 }, { 20859, 10, -4 }, { 496, 10, -3 }, { 1945, 10, -4 }, { -34514, 10, -4 }, { -16954, 10, -4 }, { 37751, 10, -4 }, { -15743, 10, -4 }, { 61164, 10, -4 }, { 49121, 10, -4 }, { 53716, 10, -4 }, { 35119, 10, -4 }, { 46851, 10, -4 }, { 29828, 10, -4 } }, y { { -8618, 10, -4 }, { 4032, 10, -4 }, { 25774, 10, -4 }, { -1852, 10, -4 }, { -11626, 10, -4 }, { -5543, 10, -4 }, { -11211, 10, -4 }, { -2486, 10, -3 }, { 12046, 10, -4 }, { -18692, 10, -4 }, { -28378, 10, -4 }, { -1637, 10, -4 }, { 7098, 10, -4 }, { 21057, 10, -4 }, { 1739, 10, -3 }, { 15943, 10, -4 }, { 9078, 10, -4 }, { -21381, 10, -4 }, { -10776, 10, -4 }, { -32589, 10, -4 }, { 15067, 10, -4 }, { -21416, 10, -4 }, { -38684, 10, -4 }, { -2066, 10, -4 }, { 3145, 10, -3 }, { 14074, 10, -4 }, { 26483, 10, -4 }, { 14253, 10, -4 }, { 19497, 10, -4 }, { 6819, 10, -4 }, { 2834, 10, -4 } }, z { { 9954, 10, -4 }, { -4054, 10, -4 }, { -219, 10, -3 }, { 3106, 10, -4 }, { 4775, 10, -4 }, { -2223, 10, -4 }, { 1691, 10, -4 }, { 1107, 10, -4 }, { 6739, 10, -4 }, { -5923, 10, -4 }, { -4232, 10, -4 }, { 5127, 10, -4 }, { -2984, 10, -4 }, { 4966, 10, -4 }, { -648, 10, -4 }, { 2377, 10, -4 }, { -17587, 10, -4 }, { 3773, 10, -4 }, { -8881, 10, -4 }, { 2437, 10, -4 }, { 10889, 10, -4 }, { -10062, 10, -4 }, { -704, 10, -3 }, { 15549, 10, -4 }, { 765, 10, -3 }, { -3, 10, -1 }, { 1124, 10, -4 }, { 13028, 10, -4 }, { -19457, 10, -4 }, { -23533, 10, -4 }, { -21375, 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 "043690B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 530219, 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 { 25399, 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 { "10498660 4 18413672409367319640", "11640471 11 18041000648287817982", "12173636 292 18411414007750881983", "122479 349 18187651266911173898", "12390115 104 18200609011845642185", "13583140 156 16808130200124419827", "13828863 39 14420991732246974598", "14123255 52 18337671897495874836", "14123260 362 18187657928806285604", "14142880 1 18113894983279817269", "14767858 380 18268689702780936061", "14787075 74 17751085919112422155", "14790565 3 18127417756922010777", "15342168 16 17967823712325735028", "16945 1 18270377457102980339", "17134986 127 18122626046096785654", "1741750 31 18412263917602060178", "17834072 32 18411139095584633920", "20510252 161 18342178894537445771", "20645477 56 18341901813565083570", "20671657 1 18193561056407054922", "20871999 31 18272642489467941159", "21524375 3 18191025603772503346", "21864079 5 17823719627473770292", "22620623 9 17632004351626810767", "23227448 37 18340205296993478764", "23352939 185 17841440533287081763", "23366157 5 17902511485144727555", "235170 7 17416984974717487356", "23557571 272 18129386054591423434", "23558518 356 18187368757280621794", "23559900 14 18130785613014709034", "2748010 2 17837466902796662547", "3472631 163 18411421708854538852", "394222 165 18045776780796486883", "4028521 119 18342177773861983668", "44154327 71 18265614269230090385", "458136 41 17984430633484222315", "474 4 17675927612263262784", "68521 5 18267303312564576503", "9981440 41 18335696191735084570" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33224, 10, -2 }, { 817, 10, -2 }, { 3, 10, 0 }, { 97, 10, -2 }, { 1003, 10, -2 }, { 31, 10, -2 }, { 26, 10, -2 }, { -525, 10, -2 }, { 158, 10, -2 }, { -308, 10, -2 }, { 1, 10, -1 }, { 71, 10, -2 }, { -8, 10, -2 }, { -54, 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 { 701595, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1869, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 9, 18, 27, 37, 40, 15, 2, 47, 48, 10, 13, 32, 49, 8, 39, 42, 26, 41, 35, 34, 12, 44, 7, 31, 21, 16, 4, 25, 36, 38, 33, 29, 23, 11, 28, 30, 5, 3, 20, 6, 43, 17, 24, 22, 45, 46, 19, 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 { "23", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.29", "13 -0.28", "14 -0.14", "15 0.71", "16 0.14", "17 0.14", "2 -0.23", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.57", "4 0.03", "5 0.08", "6 0.08", "7 0.42", "8 -0.15", "9 -0.18" } }, { 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 { 3, 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 1 acceptor", "1 3 acceptor", "3 13 16 17 hydrophobe", "6 2 4 6 9 14 15 rings", "6 4 5 6 8 10 11 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 1 } } }