PC-Compounds ::= { { id { id cid 66489895 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20 }, aid2 { 13, 33, 12, 4, 9, 12, 6, 10, 6, 7, 21, 22, 11, 8, 23, 24, 9, 14, 16, 13, 15, 17, 25, 18, 18, 19, 26, 17, 27, 20, 28, 29, 30, 20, 31, 32 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -38926, 10, -4 }, { 5999, 10, -4 }, { 123, 10, -3 }, { -9047, 10, -4 }, { 5695, 10, -4 }, { -6952, 10, -4 }, { 14748, 10, -4 }, { 21948, 10, -4 }, { 15155, 10, -4 }, { -22446, 10, -4 }, { -17632, 10, -4 }, { -2027, 10, -4 }, { -25677, 10, -4 }, { 35737, 10, -4 }, { -32879, 10, -4 }, { 22594, 10, -4 }, { -30434, 10, -4 }, { -16181, 10, -4 }, { 42852, 10, -4 }, { 36245, 10, -4 }, { 2896, 10, -4 }, { 10926, 10, -4 }, { 9294, 10, -4 }, { 21889, 10, -4 }, { -15966, 10, -4 }, { 41014, 10, -4 }, { -43093, 10, -4 }, { 17758, 10, -4 }, { -38493, 10, -4 }, { -185, 10, -2 }, { 53463, 10, -4 }, { 41644, 10, -4 }, { -39588, 10, -4 } }, y { { -18529, 10, -4 }, { -28637, 10, -4 }, { -6291, 10, -4 }, { 3906, 10, -4 }, { 25296, 10, -4 }, { 17932, 10, -4 }, { 17691, 10, -4 }, { 7498, 10, -4 }, { -337, 10, -3 }, { -654, 10, -4 }, { 26586, 10, -4 }, { -19774, 10, -4 }, { -14874, 10, -4 }, { 9219, 10, -4 }, { 8313, 10, -4 }, { -12244, 10, -4 }, { 21853, 10, -4 }, { -2375, 10, -3 }, { 281, 10, -4 }, { -10453, 10, -4 }, { 34565, 10, -4 }, { 28272, 10, -4 }, { 12954, 10, -4 }, { 24639, 10, -4 }, { 37333, 10, -4 }, { 17688, 10, -4 }, { 4864, 10, -4 }, { -20667, 10, -4 }, { 28702, 10, -4 }, { -34257, 10, -4 }, { 1765, 10, -4 }, { -17441, 10, -4 }, { -28137, 10, -4 } }, z { { -987, 10, -4 }, { 7269, 10, -4 }, { 1788, 10, -4 }, { 299, 10, -4 }, { 3714, 10, -4 }, { -23, 10, -4 }, { 13165, 10, -4 }, { 4966, 10, -4 }, { -646, 10, -4 }, { -1286, 10, -4 }, { -3411, 10, -4 }, { 422, 10, -3 }, { 281, 10, -4 }, { 2624, 10, -4 }, { -4326, 10, -4 }, { -875, 10, -3 }, { -5652, 10, -4 }, { 3137, 10, -4 }, { -5313, 10, -4 }, { -11071, 10, -4 }, { 8912, 10, -4 }, { -5472, 10, -4 }, { 21416, 10, -4 }, { 17754, 10, -4 }, { -3997, 10, -4 }, { 6955, 10, -4 }, { -5764, 10, -4 }, { -13666, 10, -4 }, { -8082, 10, -4 }, { 4545, 10, -4 }, { -7055, 10, -4 }, { -1739, 10, -3 }, { 386, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F68E2700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 905867, 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 { 30496, 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 { "10165383 225 18046354036901394517", "10411042 1 17760087715156191314", "10498660 4 18334007276980506925", "10608611 8 18341328980886821152", "10693767 8 17986085475941429111", "10759866 29 18041284275328012946", "10967382 1 18266172829795383529", "1100329 8 17688306789973432667", "11578080 2 16341989183043159355", "11680986 33 17833835254302114083", "116883 192 18267302212910088805", "12403259 226 18268991049711617882", "12716301 132 18337375111240115088", "13140716 1 18339918229831874113", "14251745 187 18341887502533807632", "14363568 33 17110746998277515696", "14790565 3 18052550871788443449", "15196674 1 18411982477069535692", "16752209 62 18334286595651454803", "16945 1 18265609875420407433", "17357779 13 18339631365024485439", "18186145 218 18270408187382505734", "19049666 15 18342174466610363976", "19141452 34 18059298785517649039", "19591789 44 18266746775065438819", "20510252 161 18411702114199191633", "20871999 31 18409738369558193108", "20905425 154 18339923701641580798", "22182313 1 18265880531849305069", "22721475 48 18340492286607652264", "22802520 49 18272370862682376480", "2334 1 18193833967065814681", "23402539 116 18410287004696612814", "23419403 2 17560506404559329976", "23493267 7 17531818952005194145", "23526113 38 18059848425024288352", "23557571 272 18341343261916694908", "23559900 14 18270399387685690726", "25 1 18267303119042725685", "2748010 2 18265886042076003001", "2871803 45 18410846677342145359", "335352 9 18122343471808803654", "7364860 26 17906165149013407102", "81228 2 18335145344424126105", "8809292 202 18411984654486059960", "9709674 26 18342740715288585886" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39487, 10, -2 }, { 628, 10, -2 }, { 32, 10, -1 }, { 9, 10, -1 }, { 22, 10, -1 }, { 17, 10, -2 }, { -2, 10, -2 }, { 21, 10, -2 }, { 163, 10, -2 }, { -181, 10, -2 }, { -42, 10, -2 }, { 43, 10, -2 }, { -6, 10, -2 }, { 95, 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 { 89132, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2033, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2 } } } } }, 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 -0.53", "10 0.03", "11 -0.15", "12 0.62", "13 0.05", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.29", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "4 0.12", "5 0.14", "6 -0.14", "7 0.14", "8 -0.14", "9 0.12" } }, { 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, -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 { "6", "1 1 donor", "1 2 acceptor", "6 3 4 10 12 13 18 rings", "6 4 6 10 11 15 17 rings", "6 8 9 14 16 19 20 rings", "7 3 4 5 6 7 8 9 rings" } } }, count { heavy-atom 20, 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 } } }