PC-Compounds ::= { { id { id cid 1122153 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, element { o, o, o, o, 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, h, 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, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 10, 18, 21, 19, 22, 20, 23, 6, 7, 10, 8, 24, 25, 9, 26, 27, 11, 28, 29, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 15, 38, 15, 16, 17, 39, 19, 40, 18, 41, 20, 20, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 10, lbottom 38, right 15, rtop 14, rbottom 39, parity any, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 28717, 10, -4 }, { -29433, 10, -4 }, { -44758, 10, -4 }, { -50275, 10, -4 }, { 3764, 10, -3 }, { 36039, 10, -4 }, { 51321, 10, -4 }, { 36547, 10, -4 }, { 55365, 10, -4 }, { 27187, 10, -4 }, { 3467, 10, -3 }, { 69572, 10, -4 }, { 13447, 10, -4 }, { -10941, 10, -4 }, { 3014, 10, -4 }, { -21411, 10, -4 }, { -13681, 10, -4 }, { -26892, 10, -4 }, { -34623, 10, -4 }, { -37362, 10, -4 }, { -18164, 10, -4 }, { -49915, 10, -4 }, { -56064, 10, -4 }, { 26612, 10, -4 }, { 43948, 10, -4 }, { 52203, 10, -4 }, { 58102, 10, -4 }, { 28878, 10, -4 }, { 46184, 10, -4 }, { 48451, 10, -4 }, { 5449, 10, -3 }, { 35185, 10, -4 }, { 24932, 10, -4 }, { 42463, 10, -4 }, { 76789, 10, -4 }, { 70691, 10, -4 }, { 72056, 10, -4 }, { 12288, 10, -4 }, { 4565, 10, -4 }, { -19385, 10, -4 }, { -5366, 10, -4 }, { -12371, 10, -4 }, { -11999, 10, -4 }, { -22047, 10, -4 }, { -42103, 10, -4 }, { -54002, 10, -4 }, { -57961, 10, -4 }, { -50515, 10, -4 }, { -56273, 10, -4 }, { -6634, 10, -3 } }, y { { -21904, 10, -4 }, { 24336, 10, -4 }, { -20929, 10, -4 }, { 6117, 10, -4 }, { -1023, 10, -4 }, { 13207, 10, -4 }, { -6021, 10, -4 }, { 21818, 10, -4 }, { -10674, 10, -4 }, { -9875, 10, -4 }, { 36634, 10, -4 }, { -16115, 10, -4 }, { -404, 10, -3 }, { -7056, 10, -4 }, { -1173, 10, -3 }, { -1626, 10, -3 }, { 6573, 10, -4 }, { 10998, 10, -4 }, { -11835, 10, -4 }, { 1793, 10, -4 }, { 33069, 10, -4 }, { -24259, 10, -4 }, { 7174, 10, -4 }, { 14848, 10, -4 }, { 16263, 10, -4 }, { -14438, 10, -4 }, { 1792, 10, -4 }, { 18613, 10, -4 }, { 20412, 10, -4 }, { -18454, 10, -4 }, { -2377, 10, -4 }, { 42441, 10, -4 }, { 38481, 10, -4 }, { 40293, 10, -4 }, { -8458, 10, -4 }, { -24721, 10, -4 }, { -19332, 10, -4 }, { 6244, 10, -4 }, { -22137, 10, -4 }, { -2691, 10, -3 }, { 13474, 10, -4 }, { 32639, 10, -4 }, { 3132, 10, -3 }, { 43276, 10, -4 }, { -28752, 10, -4 }, { -15383, 10, -4 }, { -31545, 10, -4 }, { 14353, 10, -4 }, { -2595, 10, -4 }, { 10742, 10, -4 } }, z { { 6613, 10, -4 }, { -2741, 10, -4 }, { 415, 10, -4 }, { -1857, 10, -4 }, { 1664, 10, -4 }, { -127, 10, -3 }, { 1235, 10, -4 }, { 11294, 10, -4 }, { -12703, 10, -4 }, { 4444, 10, -4 }, { 8351, 10, -4 }, { -13196, 10, -4 }, { 4394, 10, -4 }, { 208, 10, -4 }, { 938, 10, -4 }, { 66, 10, -3 }, { -934, 10, -4 }, { -1626, 10, -4 }, { -3, 10, -3 }, { -1174, 10, -4 }, { -3134, 10, -4 }, { 13288, 10, -4 }, { -14842, 10, -4 }, { -6595, 10, -4 }, { -8228, 10, -4 }, { 8209, 10, -4 }, { 486, 10, -3 }, { 18436, 10, -4 }, { 16336, 10, -4 }, { -16162, 10, -4 }, { -19816, 10, -4 }, { 17613, 10, -4 }, { 3705, 10, -4 }, { 1593, 10, -4 }, { -1018, 10, -3 }, { -6526, 10, -4 }, { -23357, 10, -4 }, { 7521, 10, -4 }, { -1813, 10, -4 }, { 1554, 10, -4 }, { -1563, 10, -4 }, { 6154, 10, -4 }, { -12018, 10, -4 }, { -3954, 10, -4 }, { 19502, 10, -4 }, { 1822, 10, -3 }, { 11975, 10, -4 }, { -20965, 10, -4 }, { -19775, 10, -4 }, { -13729, 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 "00111F6900000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 807211, 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 { 35532, 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 { "10366900 7 18040439897442224090", "10498660 4 18335692871318902761", "10670039 82 18261959518850262164", "12107183 9 17396409521068070034", "12166972 35 17458634457327561294", "12236239 1 17313386703587715422", "12390115 104 18055640508447580321", "12596602 18 14273747226345803052", "13668630 136 16343702102158795158", "14790565 3 18194961847617927121", "15183329 4 18337397024754492310", "15196674 1 18337669818842434465", "17844677 252 18343026613612314234", "18681886 176 18273208704097998658", "18927931 339 18411141329426616055", "21267235 1 18336837454201789531", "21279426 13 18409440402091909429", "221357 26 18342174436841342788", "22224240 67 11098150998031559262", "2297311 6 18409456885938968951", "23557571 272 18271529680294518644", "23559900 14 18411131433320364202", "350125 39 18409449185173195120", "3545911 37 18260829276409619071", "4214541 1 18410009897105594946", "46194498 28 18201165425190849676", "5104073 3 18335135414707515315", "5281201 14 18272654567232377984", "59755656 215 18335983065000213718", "90127 26 18335421317479236939", "9709674 26 18268709403342618223" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44487, 10, -2 }, { 1487, 10, -2 }, { 342, 10, -2 }, { 107, 10, -2 }, { 807, 10, -2 }, { 301, 10, -2 }, { -12, 10, -2 }, { -502, 10, -2 }, { -385, 10, -2 }, { 65, 10, -2 }, { 7, 10, -1 }, { 26, 10, -2 }, { -11, 10, -2 }, { 295, 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 { 89208, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2641, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 28, 14, 32, 48, 52, 20, 44, 54, 33, 36, 29, 40, 31, 17, 13, 39, 5, 27, 10, 45, 19, 42, 26, 49, 7, 38, 18, 53, 9, 41, 47, 30, 46, 43, 23, 55, 8, 35, 37, 25, 2, 12, 21, 34, 4, 1, 15, 22, 24, 50, 11, 16, 3, 51 } } } } }, 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 -0.57", "10 0.62", "13 -0.14", "14 0.03", "15 -0.18", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 0.08", "21 0.28", "22 0.28", "23 0.28", "3 -0.36", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "5 -0.66", "6 0.3", "7 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 { 1, 10, 1 } }, { 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 { "7", "1 1 acceptor", "1 11 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 14 16 17 18 19 20 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }