PC-Compounds ::= { { id { id cid 54056467 }, 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, 36, 37, 38, 39, 40 }, element { o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 13, 23, 16, 24, 4, 5, 9, 8, 25, 18, 10, 20, 8, 10, 12, 15, 11, 17, 14, 18, 19, 13, 26, 16, 16, 27, 20, 28, 21, 29, 30, 22, 31, 32, 22, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -36829, 10, -4 }, { -54032, 10, -4 }, { 23236, 10, -4 }, { 9379, 10, -4 }, { 27755, 10, -4 }, { -1779, 10, -3 }, { -13591, 10, -4 }, { 3, 10, -4 }, { 33107, 10, -4 }, { -22253, 10, -4 }, { 4504, 10, -3 }, { -18592, 10, -4 }, { -32141, 10, -4 }, { -35757, 10, -4 }, { 4632, 10, -4 }, { -40731, 10, -4 }, { 32581, 10, -4 }, { 41022, 10, -4 }, { 57233, 10, -4 }, { -4597, 10, -4 }, { 44801, 10, -4 }, { 56928, 10, -4 }, { -36964, 10, -4 }, { -6244, 10, -3 }, { 5753, 10, -4 }, { -12294, 10, -4 }, { -42635, 10, -4 }, { 15053, 10, -4 }, { 2317, 10, -3 }, { 47231, 10, -4 }, { 66724, 10, -4 }, { -1563, 10, -4 }, { 44846, 10, -4 }, { 66274, 10, -4 }, { -26805, 10, -4 }, { -43349, 10, -4 }, { -41015, 10, -4 }, { -72709, 10, -4 }, { -59466, 10, -4 }, { -62077, 10, -4 } }, y { { -2333, 10, -3 }, { -3536, 10, -4 }, { -1159, 10, -4 }, { -1786, 10, -4 }, { 257, 10, -3 }, { 27078, 10, -4 }, { 4651, 10, -4 }, { 7752, 10, -4 }, { -4031, 10, -4 }, { 14752, 10, -4 }, { -1973, 10, -4 }, { -8108, 10, -4 }, { -1092, 10, -3 }, { 11667, 10, -4 }, { 20444, 10, -4 }, { -1017, 10, -4 }, { -8175, 10, -4 }, { 2068, 10, -4 }, { -4111, 10, -4 }, { 29663, 10, -4 }, { -10262, 10, -4 }, { -827, 10, -3 }, { -32982, 10, -4 }, { -984, 10, -4 }, { -10932, 10, -4 }, { -16167, 10, -4 }, { 19305, 10, -4 }, { 23287, 10, -4 }, { -9725, 10, -4 }, { 4663, 10, -4 }, { -2595, 10, -4 }, { 39745, 10, -4 }, { -13492, 10, -4 }, { -9968, 10, -4 }, { -34835, 10, -4 }, { -29626, 10, -4 }, { -42324, 10, -4 }, { -3535, 10, -4 }, { -7172, 10, -4 }, { 9609, 10, -4 } }, z { { -518, 10, -3 }, { 4003, 10, -4 }, { -8803, 10, -4 }, { -6565, 10, -4 }, { -20894, 10, -4 }, { 7232, 10, -4 }, { -52, 10, -3 }, { -1939, 10, -4 }, { 235, 10, -4 }, { 416, 10, -3 }, { -66, 10, -2 }, { -3627, 10, -4 }, { -2125, 10, -4 }, { 5565, 10, -4 }, { 122, 10, -3 }, { 2475, 10, -4 }, { 13561, 10, -4 }, { -19514, 10, -4 }, { 44, 10, -4 }, { 5725, 10, -4 }, { 20038, 10, -4 }, { 13414, 10, -4 }, { 5327, 10, -4 }, { -7233, 10, -4 }, { -8925, 10, -4 }, { -7257, 10, -4 }, { 9165, 10, -4 }, { 278, 10, -4 }, { 1872, 10, -3 }, { -27972, 10, -4 }, { -5005, 10, -4 }, { 8348, 10, -4 }, { 30419, 10, -4 }, { 18698, 10, -4 }, { 8959, 10, -4 }, { 13559, 10, -4 }, { 1342, 10, -4 }, { -4475, 10, -4 }, { -15758, 10, -4 }, { -9966, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0338D61300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 921145, 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 { 458, 10, -1 } }, { 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 17560786750782587362", "10319926 262 17986664867203634642", "11370993 144 16199883764520075966", "11578080 2 17896577597004561292", "11796584 16 18187086173785363687", "12236239 1 18040437659663860108", "12553582 1 18341341049818704567", "12596602 18 18333729144147423424", "12616971 3 17676492735122132254", "12788726 201 18336275552125319857", "13140716 1 18271249434258605897", "13533116 47 17967811618399254554", "13583140 156 17842532108331810896", "13782708 43 16988011487913439894", "13862211 1 18341893000619285247", "14081887 123 18130224844060467048", "14251752 14 17676760994890668301", "14386348 63 17418096498946478222", "15183329 4 16298379124728416573", "15188451 53 18261663780276423394", "17138139 8 17896598582130152538", "17349148 13 17822294561466612346", "17857418 61 18187361034501486146", "18222031 100 18131353020421373805", "200 152 17240765060437854556", "20511986 3 17895463761406930096", "21033648 29 16558742369614654498", "21065201 7 18200886054552922110", "21133410 230 10360500577727066935", "21728266 224 18408034109138979994", "22079108 93 15051722101726741356", "23366157 5 18046629185655132389", "23536379 177 16805322176355252437", "23557571 272 17988651744216885228", "23559900 14 18271529800606467181", "2838139 119 13972577707738727875", "3004659 81 18186804681881692798", "3009799 131 18271794693563780765", "314173 85 18131920364210617769", "335352 9 18413108377767610949", "3383291 50 18201440324789920991", "339767 52 18410571790470915079", "3411729 13 18057034934026043400", "3882209 13 16837375366413930591", "439807 62 17531819077382562187", "495365 180 14346076468907927812", "5104073 3 18200039585234142899", "602551 16 18272369767887982074", "67856867 119 18188776170903062356", "8863177 126 17900274292947313891" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46225, 10, -2 }, { 1353, 10, -2 }, { 249, 10, -2 }, { 143, 10, -2 }, { 227, 10, -2 }, { 1, 10, -1 }, { -21, 10, -2 }, { -616, 10, -2 }, { 77, 10, -2 }, { -322, 10, -2 }, { 78, 10, -2 }, { 228, 10, -2 }, { -12, 10, -2 }, { -125, 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 { 1028126, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2484, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 27, 26, 30, 7, 11, 28, 15, 10, 25, 12, 8, 32, 9, 24, 17, 18, 23, 13, 6, 16, 2, 29, 14, 5, 20, 21, 3, 19, 22, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 0.31", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.36", "20 0.16", "21 -0.15", "22 -0.15", "23 0.28", "24 0.28", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.73", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.66", "5 -0.71", "6 -0.62", "8 0.1", "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 { 4, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "5 3 5 9 11 18 rings", "6 6 7 8 10 15 20 rings", "6 7 10 12 13 14 16 rings", "6 9 11 17 19 21 22 rings" } } }, count { heavy-atom 24, 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 3 } } }