PC-Compounds ::= { { id { id cid 25337150 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 16, 9, 11, 27, 8, 16, 30, 14, 21, 7, 8, 13, 11, 12, 15, 10, 23, 24, 14, 25, 26, 16, 28, 17, 29, 19, 18, 31, 18, 32, 33, 20, 34, 22, 35, 22, 36, 37 }, order { double, double, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 441, 10, -3 }, { 43003, 10, -4 }, { -7397, 10, -4 }, { 37167, 10, -4 }, { -26253, 10, -4 }, { 17127, 10, -4 }, { 14869, 10, -4 }, { 28405, 10, -4 }, { -19727, 10, -4 }, { -29619, 10, -4 }, { 3574, 10, -4 }, { 23404, 10, -4 }, { 8622, 10, -4 }, { -33782, 10, -4 }, { 31145, 10, -4 }, { 35371, 10, -4 }, { 11341, 10, -4 }, { 22578, 10, -4 }, { -44853, 10, -4 }, { -48427, 10, -4 }, { -30033, 10, -4 }, { -40926, 10, -4 }, { -17409, 10, -4 }, { -23999, 10, -4 }, { -38491, 10, -4 }, { -25144, 10, -4 }, { -6945, 10, -4 }, { 22001, 10, -4 }, { -195, 10, -4 }, { 45239, 10, -4 }, { 39892, 10, -4 }, { 4651, 10, -4 }, { 24648, 10, -4 }, { -50629, 10, -4 }, { -57037, 10, -4 }, { -23851, 10, -4 }, { -43524, 10, -4 } }, y { { -22462, 10, -4 }, { -18468, 10, -4 }, { -17794, 10, -4 }, { 2158, 10, -4 }, { 7654, 10, -4 }, { 4503, 10, -4 }, { -9936, 10, -4 }, { 10223, 10, -4 }, { -24529, 10, -4 }, { -15372, 10, -4 }, { -17372, 10, -4 }, { -17376, 10, -4 }, { 1286, 10, -3 }, { -3516, 10, -4 }, { 23885, 10, -4 }, { -11384, 10, -4 }, { 26525, 10, -4 }, { 32027, 10, -4 }, { -4586, 10, -4 }, { 6521, 10, -4 }, { 18245, 10, -4 }, { 18194, 10, -4 }, { -3313, 10, -3 }, { -28307, 10, -4 }, { -21111, 10, -4 }, { -11662, 10, -4 }, { -13124, 10, -4 }, { -28053, 10, -4 }, { 8872, 10, -4 }, { 6591, 10, -4 }, { 28252, 10, -4 }, { 32867, 10, -4 }, { 42643, 10, -4 }, { -13744, 10, -4 }, { 608, 10, -3 }, { 27098, 10, -4 }, { 26972, 10, -4 } }, z { { 1934, 10, -3 }, { -17772, 10, -4 }, { -218, 10, -4 }, { -9447, 10, -4 }, { 3154, 10, -4 }, { 4126, 10, -4 }, { 2446, 10, -4 }, { -1974, 10, -4 }, { 3183, 10, -4 }, { 10353, 10, -4 }, { 8187, 10, -4 }, { -4748, 10, -4 }, { 11483, 10, -4 }, { 1999, 10, -4 }, { -78, 10, -3 }, { -1124, 10, -3 }, { 12691, 10, -4 }, { 6573, 10, -4 }, { -6264, 10, -4 }, { -13829, 10, -4 }, { -435, 10, -3 }, { -12911, 10, -4 }, { 9561, 10, -4 }, { -617, 10, -3 }, { 13297, 10, -4 }, { 19664, 10, -4 }, { -9233, 10, -4 }, { -6159, 10, -4 }, { 16434, 10, -4 }, { -1374, 10, -3 }, { -5527, 10, -4 }, { 18439, 10, -4 }, { 7541, 10, -4 }, { -6924, 10, -4 }, { -2043, 10, -3 }, { -3275, 10, -4 }, { -18716, 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 "01829D3E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 562804, 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 { 40622, 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 18186793712767112885", "10764073 3 17696709387113959160", "11370993 70 18263070162690552933", "12553582 1 18124599686775321513", "13134695 92 17346600772672735600", "13294875 104 18261656117727862986", "14251757 17 18412549807736533800", "14508225 48 18127711344132783166", "14931854 50 18338518525807579429", "15210252 30 17967818193446344844", "15238133 3 18044081359256347291", "15322687 12 18046615712653941701", "18186145 218 18409739455868310411", "20465049 17 18338243639800979217", "20775438 99 17412420931989246775", "21634736 98 18271808986502583604", "221357 26 18341896273157498621", "22393880 68 18336254670458245013", "23503958 25 18041005067877750451", "23536364 44 18051145691642864430", "23557571 272 17898291855880200563", "23559900 14 18341608222105842112", "238 59 18199452407032866981", "3524813 1 18334293154377745677", "4028521 119 18334292085173585927", "46194498 28 18272936050482889631", "5262128 65 17988929925021972277", "5281201 14 18342464771881911047", "6287921 2 18046921647126375357", "7399639 24 17478892048642138762", "7808743 9 17750521869367382260", "9709674 26 18339637944993549317" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42607, 10, -2 }, { 886, 10, -2 }, { 344, 10, -2 }, { 141, 10, -2 }, { 615, 10, -2 }, { 98, 10, -2 }, { 4, 10, -2 }, { 142, 10, -2 }, { 467, 10, -2 }, { -167, 10, -2 }, { -69, 10, -2 }, { -24, 10, -2 }, { -27, 10, -2 }, { 22, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 925363, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2297, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 12, 6, 35, 25, 48, 45, 44, 52, 57, 29, 43, 22, 15, 49, 23, 54, 42, 18, 55, 30, 38, 32, 14, 47, 51, 31, 36, 7, 33, 26, 24, 8, 9, 16, 21, 50, 20, 3, 11, 41, 40, 39, 4, 37, 2, 56, 10, 19, 28, 5, 13, 46, 53, 17, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 0.14", "11 0.62", "12 -0.14", "13 -0.15", "14 0.17", "15 -0.15", "16 0.62", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.16", "22 -0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.73", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.55", "5 -0.62", "6 0.03", "7 -0.01", "8 0.12", "9 0.3" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 4 6 7 8 12 16 rings", "6 5 14 19 20 21 22 rings", "6 6 8 13 15 17 18 rings" } } }, count { heavy-atom 22, 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 8 } } }