PC-Compounds ::= { { id { id cid 52570082 }, 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 }, element { cl, cl, s, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 14, 16, 7, 8, 6, 8, 21, 7, 10, 11, 9, 13, 21, 14, 22, 15, 23, 13, 16, 17, 24, 15, 25, 18, 19, 26, 20, 27, 20, 28, 29 }, order { single, single, single, single, single, double, triple, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 8, lbottom 21, right 13, rtop 24, rbottom 12, parity opposite, type planar } }, 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 }, conformers { { x { { -65403, 10, -4 }, { 3145, 10, -3 }, { -15359, 10, -4 }, { -14658, 10, -4 }, { 18728, 10, -4 }, { -28013, 10, -4 }, { -30409, 10, -4 }, { -7176, 10, -4 }, { 6923, 10, -4 }, { -39027, 10, -4 }, { -43401, 10, -4 }, { 30031, 10, -4 }, { 15382, 10, -4 }, { -51988, 10, -4 }, { -54123, 10, -4 }, { 38101, 10, -4 }, { 35819, 10, -4 }, { 5196, 10, -3 }, { 49679, 10, -4 }, { 57749, 10, -4 }, { 13734, 10, -4 }, { -37314, 10, -4 }, { -45143, 10, -4 }, { 11317, 10, -4 }, { -64211, 10, -4 }, { 29688, 10, -4 }, { 58398, 10, -4 }, { 54188, 10, -4 }, { 6854, 10, -3 } }, y { { -18901, 10, -4 }, { 5283, 10, -4 }, { 17784, 10, -4 }, { -7903, 10, -4 }, { 2402, 10, -3 }, { -4337, 10, -4 }, { 9375, 10, -4 }, { 2875, 10, -4 }, { 3123, 10, -4 }, { -13171, 10, -4 }, { 14539, 10, -4 }, { -6518, 10, -4 }, { -6987, 10, -4 }, { -8098, 10, -4 }, { 5581, 10, -4 }, { -1189, 10, -4 }, { -11635, 10, -4 }, { -978, 10, -4 }, { -11423, 10, -4 }, { -6095, 10, -4 }, { 14655, 10, -4 }, { -23856, 10, -4 }, { 25206, 10, -4 }, { -16027, 10, -4 }, { 9523, 10, -4 }, { -15836, 10, -4 }, { 3138, 10, -4 }, { -15406, 10, -4 }, { -593, 10, -3 } }, z { { 618, 10, -4 }, { 25328, 10, -4 }, { 365, 10, -4 }, { -1858, 10, -4 }, { -12891, 10, -4 }, { -658, 10, -4 }, { 666, 10, -4 }, { -1449, 10, -4 }, { -2377, 10, -4 }, { -667, 10, -4 }, { 1978, 10, -4 }, { 686, 10, -4 }, { 1822, 10, -4 }, { 635, 10, -4 }, { 1939, 10, -4 }, { 10738, 10, -4 }, { -10927, 10, -4 }, { 9176, 10, -4 }, { -1249, 10, -3 }, { -2438, 10, -4 }, { -8196, 10, -4 }, { -1689, 10, -4 }, { 3, 10, -1 }, { 6292, 10, -4 }, { 2952, 10, -4 }, { -18867, 10, -4 }, { 16909, 10, -4 }, { -21532, 10, -4 }, { -3656, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032227E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 551718, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25443, 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 { "10 15 18059560422245687138", "11045977 3 17846774109537313265", "11069576 57 16226873463926332514", "11545043 162 18131349687589847921", "12166972 35 18342178890200391001", "12236239 1 17531246132264243106", "12403259 415 17988636380907786633", "12507560 40 17846212246147456952", "12516196 113 18342458148936715472", "12553582 1 17968088707528501366", "12623949 98 17560252323158749414", "12730499 353 17703789224269310998", "12788726 201 17677328290792479857", "13288520 33 18411421705107495807", "13583140 156 17275095111686021021", "13675066 3 18131348613890156623", "13782708 43 18059574625302140798", "13862211 1 18187081745589419122", "1420 363 18202003222253486703", "14251764 75 14834411441184830178", "14341114 176 17131833174903585018", "14573314 32 17988925522638295804", "15183329 4 12107775285855377476", "15788980 27 17632856421424421989", "15880784 105 17203604921836268423", "17138139 8 16951685994248265451", "17349148 13 18333731321157863313", "17844677 252 17275107214856375705", "17857418 61 17967248711200359491", "1813 80 18040154002785968780", "18222031 100 18260827102828944188", "18681886 176 18408887369149064732", "193927 3 18334305292150567851", "20028762 73 18411138073578122591", "20612939 158 17749397008742515605", "21033648 29 17703210833069626280", "21033650 10 17170977846263071572", "21267235 1 18336273409664509011", "2297311 6 18272097067038690893", "23402539 116 18410007724347950613", "23522609 53 17751951079775673620", "23557571 272 18202285775367215577", "23559900 14 18413668019567780369", "23569943 247 18048319946581158578", "239999 70 18202566160023697774", "3004659 81 18186802508854853845", "314194 84 17385442089943414392", "335352 9 18409449168742490541", "3383291 50 18263364841077941867", "3411729 13 18189614033387228016", "34797466 226 17632306713430544724", "351380 3 17894909628926363715", "4214541 1 18409732846562559597", "5104073 3 18337118968518885345", "59755656 215 18342457011082034439", "67856867 119 18263927798819015189", "7495541 125 16443641167497888340", "9841814 1 17894904161802637696", "9981440 41 17397270911051092000" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4298, 10, -1 }, { 1492, 10, -2 }, { 182, 10, -2 }, { 128, 10, -2 }, { 686, 10, -2 }, { 4, 10, -1 }, { -57, 10, -2 }, { -64, 10, -1 }, { -127, 10, -2 }, { 129, 10, -2 }, { 44, 10, -2 }, { -212, 10, -2 }, { 32, 10, -2 }, { 69, 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 { 914523, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2417, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 8, 4, 10, 13, 19, 17, 12, 6, 3, 9, 18, 7, 16, 11, 2, 15, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.03", "13 -0.18", "14 0.18", "15 -0.15", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.49", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.08", "4 -0.57", "5 -0.56", "6 0.23", "7 0.04", "8 0.33", "9 0.11" } }, { 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 { "5", "1 4 acceptor", "1 5 acceptor", "5 3 4 6 7 8 rings", "6 12 16 17 18 19 20 rings", "6 6 7 10 11 14 15 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }