PC-Compounds ::= { { id { id cid 21474 }, 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, n, n, 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, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 16, 17, 17, 17 }, aid2 { 15, 17, 15, 5, 8, 9, 9, 12, 6, 7, 18, 10, 11, 19, 20, 21, 12, 15, 22, 13, 23, 14, 24, 25, 16, 26, 16, 27, 28, 29, 30, 31 }, order { single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 18, parity any, type tetrahedral } }, 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 { { 33017, 10, -4 }, { 22517, 10, -4 }, { 5087, 10, -4 }, { 12213, 10, -4 }, { -4118, 10, -4 }, { -16518, 10, -4 }, { -5942, 10, -4 }, { 17411, 10, -4 }, { 2146, 10, -4 }, { -16451, 10, -4 }, { -28182, 10, -4 }, { 21764, 10, -4 }, { -28047, 10, -4 }, { -39778, 10, -4 }, { 24162, 10, -4 }, { -39709, 10, -4 }, { 40428, 10, -4 }, { 845, 10, -4 }, { -1012, 10, -3 }, { -12555, 10, -4 }, { 3732, 10, -4 }, { -7184, 10, -4 }, { -7433, 10, -4 }, { -28558, 10, -4 }, { 3128, 10, -3 }, { -27993, 10, -4 }, { -48855, 10, -4 }, { -48736, 10, -4 }, { 46664, 10, -4 }, { 33593, 10, -4 }, { 46889, 10, -4 } }, y { { -11356, 10, -4 }, { -1146, 10, -3 }, { 9611, 10, -4 }, { 2463, 10, -3 }, { 2765, 10, -4 }, { -1899, 10, -4 }, { 11234, 10, -4 }, { 5428, 10, -4 }, { 20991, 10, -4 }, { -13874, 10, -4 }, { 5717, 10, -4 }, { 14974, 10, -4 }, { -18236, 10, -4 }, { 1355, 10, -4 }, { -6203, 10, -4 }, { -10622, 10, -4 }, { -23054, 10, -4 }, { -6324, 10, -4 }, { 21137, 10, -4 }, { 6167, 10, -4 }, { 12813, 10, -4 }, { 26372, 10, -4 }, { -19904, 10, -4 }, { 15133, 10, -4 }, { 15453, 10, -4 }, { -27557, 10, -4 }, { 7293, 10, -4 }, { -14014, 10, -4 }, { -20982, 10, -4 }, { -31354, 10, -4 }, { -25745, 10, -4 } }, z { { 6256, 10, -4 }, { -14229, 10, -4 }, { -1464, 10, -4 }, { 12672, 10, -4 }, { -10898, 10, -4 }, { -4048, 10, -4 }, { -23718, 10, -4 }, { 1808, 10, -4 }, { 5042, 10, -4 }, { 3104, 10, -4 }, { -479, 10, -3 }, { 10698, 10, -4 }, { 9513, 10, -4 }, { 1621, 10, -4 }, { -2965, 10, -4 }, { 8772, 10, -4 }, { 2624, 10, -4 }, { -14352, 10, -4 }, { -2162, 10, -3 }, { -3083, 10, -3 }, { -28626, 10, -4 }, { 4059, 10, -4 }, { 3785, 10, -4 }, { -10175, 10, -4 }, { 15802, 10, -4 }, { 15088, 10, -4 }, { 1069, 10, -4 }, { 1377, 10, -3 }, { -6122, 10, -4 }, { 614, 10, -4 }, { 11019, 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 "000053E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 395121, 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 { 20297, 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 18052540173166307641", "1100329 8 16538202114071449489", "11471102 22 18272364334268874160", "11640471 11 15984253174830387849", "12202030 40 18187917408759594735", "12506688 2 18336550434522481146", "12507560 14 18131353012042351059", "12507560 18 18267299829414366313", "12633257 1 18272945911812216379", "12714826 92 18041552521320233302", "12824470 246 17969784073260627914", "13533116 47 18267868457742216995", "14115302 16 18114468842555762766", "15501101 241 18336264655740288757", "16752209 62 16588844821051836279", "16945 1 17561089111262091973", "17357990 137 15912778309138889993", "17804303 29 18335146379838350187", "17841504 4 18342738554561443617", "19049666 15 18410567371292497833", "19784866 135 17604704461150441139", "21061003 4 18272644611155469958", "228727 97 14562529544264899948", "23175994 123 18271243807397682894", "23557571 272 17313653928000101484", "23559900 14 18261108590680176324", "3286 77 18411697703558026215", "3797600 57 16267718387994310003", "81228 2 17769388123348454856" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32815, 10, -2 }, { 661, 10, -2 }, { 235, 10, -2 }, { 144, 10, -2 }, { 106, 10, -2 }, { 5, 10, -2 }, { -65, 10, -2 }, { 442, 10, -2 }, { 151, 10, -2 }, { -147, 10, -2 }, { 68, 10, -2 }, { -11, 10, -2 }, { -61, 10, -2 }, { 116, 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 { 698472, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1847, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 14, 41, 10, 23, 12, 7, 36, 37, 5, 35, 38, 39, 19, 28, 16, 22, 29, 18, 31, 40, 11, 32, 17, 20, 25, 3, 26, 24, 2, 13, 42, 4, 6, 21, 33, 15, 34, 27, 30, 8 } } } } }, 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 -0.43", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.81", "16 -0.15", "17 0.28", "2 -0.57", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 0.05", "4 -0.57", "5 0.4", "6 -0.14", "8 -0.24", "9 0.04" } }, { 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 { "4", "1 2 acceptor", "3 3 4 9 cation", "5 3 4 8 9 12 rings", "6 6 10 11 13 14 16 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }