PC-Compounds ::= { { id { id cid 60401090 }, 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 }, element { s, o, o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 12, 13, 14, 16, 14, 17, 20, 15, 13, 15, 29, 8, 9, 10, 23, 9, 24, 25, 26, 27, 11, 12, 13, 14, 28, 17, 19, 30, 31, 18, 21, 32, 33, 34, 35, 21, 22, 36, 37, 38, 39 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, 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, 38, 39 }, conformers { { x { { 12134, 10, -4 }, { 5938, 10, -4 }, { 25144, 10, -4 }, { -31334, 10, -4 }, { -15816, 10, -4 }, { -5896, 10, -4 }, { 4456, 10, -3 }, { 54634, 10, -4 }, { 48258, 10, -4 }, { 30728, 10, -4 }, { 18435, 10, -4 }, { 28754, 10, -4 }, { 7532, 10, -4 }, { 17151, 10, -4 }, { -16714, 10, -4 }, { 3553, 10, -4 }, { -30316, 10, -4 }, { -42779, 10, -4 }, { -9195, 10, -4 }, { -44593, 10, -4 }, { -52051, 10, -4 }, { -48127, 10, -4 }, { 48346, 10, -4 }, { 65025, 10, -4 }, { 5185, 10, -3 }, { 41321, 10, -4 }, { 5437, 10, -3 }, { 36235, 10, -4 }, { -8345, 10, -4 }, { 11985, 10, -4 }, { 2557, 10, -4 }, { -44965, 10, -4 }, { -17671, 10, -4 }, { -843, 10, -3 }, { -11309, 10, -4 }, { -62821, 10, -4 }, { -58938, 10, -4 }, { -43275, 10, -4 }, { -44932, 10, -4 } }, y { { -26109, 10, -4 }, { 1778, 10, -3 }, { 20087, 10, -4 }, { 3383, 10, -4 }, { -28169, 10, -4 }, { -706, 10, -3 }, { -2177, 10, -4 }, { -467, 10, -3 }, { 8846, 10, -4 }, { -8587, 10, -4 }, { -1396, 10, -4 }, { -2212, 10, -3 }, { -9709, 10, -4 }, { 12873, 10, -4 }, { -16059, 10, -4 }, { 31867, 10, -4 }, { -10063, 10, -4 }, { -15717, 10, -4 }, { 35193, 10, -4 }, { 6347, 10, -4 }, { -5061, 10, -4 }, { 2052, 10, -3 }, { -1405, 10, -4 }, { -5648, 10, -4 }, { -10663, 10, -4 }, { 11817, 10, -4 }, { 16938, 10, -4 }, { -299, 10, -2 }, { 2744, 10, -4 }, { 37263, 10, -4 }, { 34716, 10, -4 }, { -26199, 10, -4 }, { 29739, 10, -4 }, { 32161, 10, -4 }, { 45912, 10, -4 }, { -5652, 10, -4 }, { 21788, 10, -4 }, { 24726, 10, -4 }, { 26286, 10, -4 } }, z { { 392, 10, -4 }, { 1905, 10, -4 }, { -10573, 10, -4 }, { -1198, 10, -4 }, { 2235, 10, -4 }, { -1209, 10, -4 }, { -3509, 10, -4 }, { 733, 10, -3 }, { 5979, 10, -4 }, { -2287, 10, -4 }, { -2701, 10, -4 }, { -643, 10, -4 }, { -136, 10, -3 }, { -4316, 10, -4 }, { 521, 10, -4 }, { 1009, 10, -4 }, { 479, 10, -4 }, { 1869, 10, -4 }, { 8466, 10, -4 }, { -875, 10, -4 }, { 987, 10, -4 }, { -2502, 10, -4 }, { -13646, 10, -4 }, { 4422, 10, -4 }, { 15914, 10, -4 }, { 13751, 10, -4 }, { 2163, 10, -4 }, { -5, 10, -4 }, { -2391, 10, -4 }, { 5459, 10, -4 }, { -9521, 10, -4 }, { 3334, 10, -4 }, { 4196, 10, -4 }, { 18959, 10, -4 }, { 8021, 10, -4 }, { 1636, 10, -4 }, { -3646, 10, -4 }, { -11365, 10, -4 }, { 6233, 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 "0399A5C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 377023, 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 { 30447, 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 { "10675989 125 16677516851630169533", "10688039 33 18040152898689359701", "10906281 52 18262536856959656460", "1100329 8 18337672039593669162", "11646440 116 18342184383637116443", "116883 192 18126294034198973022", "12293681 4 18259993686026794467", "12403259 226 18193274328801132411", "12403260 363 18265892639288402519", "12507557 5 18412547630647070171", "12788726 201 18337674118489657792", "12838862 33 18266441141162159721", "12954195 1 17985004608892875734", "13140716 1 18265892635030092050", "13402501 40 18409445869622063973", "138480 1 14663865630007893585", "14466204 15 18408880750293199578", "14765038 42 18057621879697938513", "14790565 3 18264776648024346028", "14866123 147 17041200135026721939", "15042514 8 16822766739969078698", "15081414 286 18342188734375715562", "15196674 1 18410293566990208255", "15238133 3 18260838085266094318", "1601671 61 18409728456900196238", "19784866 9 18334293180216179610", "21033648 29 17703214191855481627", "21267235 1 18410022051858196599", "21279426 13 18267022756525868054", "21421861 104 17751067025725250066", "22113638 7 18341329002029153669", "221357 26 18410291420070647133", "23402539 116 18272081699640489663", "23559900 14 18341613655751739678", "335352 9 18408886234945539110", "34934 24 18412258441624687886", "350125 39 18265337403106943515", "3524813 1 18114173138600203669", "3680242 22 18261111820701233578", "5104073 3 18263649631056319571", "58260988 647 14418961866368260432", "59755656 215 18339929212902455214", "653340 110 18197495134438546520", "7226269 152 18408316679622384760", "9981440 41 17114092829393611137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42814, 10, -2 }, { 1092, 10, -2 }, { 358, 10, -2 }, { 75, 10, -2 }, { 287, 10, -2 }, { 206, 10, -2 }, { -1, 10, -2 }, { -25, 10, -2 }, { -78, 10, -2 }, { 89, 10, -2 }, { -4, 10, -1 }, { -31, 10, -2 }, { 2, 10, -1 }, { 3, 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 { 898867, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2444, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 23, 60, 59, 26, 56, 8, 54, 50, 55, 19, 35, 30, 20, 61, 48, 57, 6, 32, 36, 47, 3, 43, 41, 51, 16, 53, 37, 9, 46, 44, 12, 52, 62, 39, 38, 10, 49, 18, 27, 2, 28, 21, 4, 33, 13, 45, 5, 29, 7, 25, 11, 15, 63, 22, 24, 42, 31, 34, 58, 17, 40, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 -0.09", "11 -0.09", "12 -0.11", "13 0.1", "14 0.81", "15 0.71", "16 0.28", "17 0.05", "18 -0.15", "2 -0.43", "20 -0.04", "21 -0.15", "22 0.18", "23 0.1", "24 0.1", "25 0.1", "26 0.1", "27 0.1", "28 0.15", "29 0.37", "3 -0.57", "32 0.15", "36 0.15", "4 -0.28", "5 -0.57", "6 -0.49", "7 -0.01", "8 -0.2", "9 -0.2" } }, { 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 { 76, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 1 10 11 12 13 rings", "5 4 17 18 20 21 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 11 } } }