PC-Compounds ::= { { id { id cid 1802424 }, 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, 51, 52, 53, 54 }, element { o, o, o, o, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 7, 8, 13, 18, 28, 16, 9, 10, 13, 14, 16, 41, 9, 11, 29, 10, 12, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 14, 15, 18, 42, 17, 20, 22, 24, 20, 21, 25, 43, 23, 26, 23, 44, 45, 27, 46, 47, 48, 49, 50, 51, 52, 28, 53, 54 }, order { single, single, double, single, single, double, 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, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 1, top 9, bottom 11, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 12, below 30, parity clockwise, type tetrahedral }, planar { left 14, ltop 6, lbottom 13, right 15, rtop 18, rbottom 42, parity same, 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, 51, 52, 53, 54 }, conformers { { x { { -45177, 10, -4 }, { -17738, 10, -4 }, { 6719, 10, -4 }, { 315, 10, -3 }, { -23991, 10, -4 }, { 4825, 10, -4 }, { -46602, 10, -4 }, { -3696, 10, -3 }, { -32906, 10, -4 }, { -22996, 10, -4 }, { -5516, 10, -3 }, { -36205, 10, -4 }, { -17021, 10, -4 }, { -8101, 10, -4 }, { -13513, 10, -4 }, { 9742, 10, -4 }, { 24099, 10, -4 }, { -6251, 10, -4 }, { 43465, 10, -4 }, { 29992, 10, -4 }, { 50739, 10, -4 }, { 31067, 10, -4 }, { 4454, 10, -3 }, { -11017, 10, -4 }, { 4988, 10, -3 }, { 65172, 10, -4 }, { -153, 10, -4 }, { 104, 10, -2 }, { -52003, 10, -4 }, { -41737, 10, -4 }, { -33896, 10, -4 }, { -28055, 10, -4 }, { -17883, 10, -4 }, { -16891, 10, -4 }, { -50145, 10, -4 }, { -64531, 10, -4 }, { -57529, 10, -4 }, { -30144, 10, -4 }, { -31933, 10, -4 }, { -46242, 10, -4 }, { 11084, 10, -4 }, { -24031, 10, -4 }, { 24452, 10, -4 }, { 26399, 10, -4 }, { 50062, 10, -4 }, { -21001, 10, -4 }, { 58269, 10, -4 }, { 53443, 10, -4 }, { 4287, 10, -3 }, { 6649, 10, -3 }, { 71054, 10, -4 }, { 69355, 10, -4 }, { -3, 10, -3 }, { 20637, 10, -4 } }, y { { -18641, 10, -4 }, { -622, 10, -3 }, { 30291, 10, -4 }, { -1908, 10, -3 }, { -10794, 10, -4 }, { 3715, 10, -4 }, { -20344, 10, -4 }, { -7522, 10, -4 }, { -21729, 10, -4 }, { -8816, 10, -4 }, { -9335, 10, -4 }, { -7265, 10, -4 }, { -386, 10, -3 }, { 7086, 10, -4 }, { 193, 10, -2 }, { -9249, 10, -4 }, { -11026, 10, -4 }, { 30953, 10, -4 }, { -3924, 10, -4 }, { -2241, 10, -4 }, { -14357, 10, -4 }, { -2142, 10, -3 }, { -23106, 10, -4 }, { 43744, 10, -4 }, { 5557, 10, -4 }, { -16365, 10, -4 }, { 51648, 10, -4 }, { 43001, 10, -4 }, { -29786, 10, -4 }, { 1752, 10, -4 }, { -22436, 10, -4 }, { -30936, 10, -4 }, { -17694, 10, -4 }, { -11, 10, -3 }, { 391, 10, -4 }, { -819, 10, -3 }, { -11705, 10, -4 }, { 1129, 10, -4 }, { -16578, 10, -4 }, { -6384, 10, -4 }, { 11321, 10, -4 }, { 2066, 10, -3 }, { 5707, 10, -4 }, { -28283, 10, -4 }, { -31279, 10, -4 }, { 47128, 10, -4 }, { 10755, 10, -4 }, { 229, 10, -4 }, { 13244, 10, -4 }, { -18148, 10, -4 }, { -7628, 10, -4 }, { -25025, 10, -4 }, { 62313, 10, -4 }, { 44244, 10, -4 } }, z { { -1392, 10, -3 }, { 24921, 10, -4 }, { 55, 10, -4 }, { 1035, 10, -3 }, { 301, 10, -3 }, { 6004, 10, -4 }, { 231, 10, -4 }, { -17642, 10, -4 }, { 6867, 10, -4 }, { -11501, 10, -4 }, { 6463, 10, -4 }, { -32854, 10, -4 }, { 12849, 10, -4 }, { 8538, 10, -4 }, { 7731, 10, -4 }, { 706, 10, -3 }, { 3662, 10, -4 }, { 3769, 10, -4 }, { -8383, 10, -4 }, { -5188, 10, -4 }, { -2656, 10, -4 }, { 9463, 10, -4 }, { 6266, 10, -4 }, { 3147, 10, -4 }, { -17975, 10, -4 }, { -5925, 10, -4 }, { -1301, 10, -4 }, { -3041, 10, -4 }, { 1602, 10, -4 }, { -14287, 10, -4 }, { 17745, 10, -4 }, { 3395, 10, -4 }, { -15422, 10, -4 }, { -14004, 10, -4 }, { 6321, 10, -4 }, { 914, 10, -4 }, { 16884, 10, -4 }, { -36396, 10, -4 }, { -36735, 10, -4 }, { -37153, 10, -4 }, { 3578, 10, -4 }, { 10171, 10, -4 }, { -10082, 10, -4 }, { 16465, 10, -4 }, { 10828, 10, -4 }, { 5547, 10, -4 }, { -13236, 10, -4 }, { -26851, 10, -4 }, { -21414, 10, -4 }, { -16646, 10, -4 }, { -2935, 10, -4 }, { -677, 10, -4 }, { -3027, 10, -4 }, { -6254, 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 "001B80B800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 764711, 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 { 40601, 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 { "11045515 52 18334292067671898501", "11101153 10 18411141355697514396", "11477941 20 18341338816937156908", "12160290 23 17840567220554395689", "12166972 35 17821736052440888102", "12553582 1 18412537717388258579", "12788726 201 18192703449958112507", "13004483 165 18412538795282176794", "13383661 66 15962854763162685567", "13540713 5 17753334171858055746", "13590594 115 18409457973109248289", "13642711 20 17905899428382907940", "13690498 29 17912945902295687206", "13911987 19 18188505677999426470", "14251757 17 16950556705411135630", "14251757 5 18191855748306109309", "14294032 229 18052829039423675496", "14508225 48 18412258437002419632", "14556957 393 18335154072272588388", "15131766 46 15579558043646073012", "15439362 3 18121780805719440649", "15775530 1 17320147832414931178", "16087824 20 18193842536344021097", "16992727 255 17971461906778198189", "1813 80 18131353041801186911", "20101258 96 18411145705444298913", "21304303 282 17471256610370386477", "2132832 1 18187363195592729116", "21344244 246 17908979156003989518", "23402539 116 18341616988435228402", "23419403 2 17535492609775104443", "23536364 44 18262510408071208309", "23558518 356 17900827041678160802", "23559900 14 18265614475230233066", "24771750 20 17468211371231027676", "26353 1 18270945921356449637", "3388396 114 18263939872700254052", "5080951 261 17700391612589736722", "5081480 168 18336539530091056093", "531348 171 17980770333738277614", "532947 4 17978239583892636864", "5969126 39 18341046338084954100", "6669772 16 17691130756861675812", "6700243 42 17771939093578067564", "7164475 11 18265896865604799866", "7471813 234 18410294726968839220" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54279, 10, -2 }, { 1129, 10, -2 }, { 514, 10, -2 }, { 184, 10, -2 }, { 881, 10, -2 }, { 1087, 10, -2 }, { -12, 10, -1 }, { -1192, 10, -2 }, { -433, 10, -2 }, { -99, 10, -2 }, { 43, 10, -2 }, { -187, 10, -2 }, { -83, 10, -2 }, { -121, 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 { 1161423, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3008, 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, 22, 76, 69, 58, 91, 57, 75, 99, 28, 87, 78, 41, 81, 13, 50, 94, 73, 93, 59, 80, 82, 52, 42, 96, 37, 83, 89, 54, 62, 77, 25, 85, 79, 66, 72, 86, 97, 67, 43, 49, 56, 88, 95, 34, 2, 64, 63, 19, 36, 35, 24, 23, 90, 11, 92, 51, 45, 70, 29, 31, 14, 74, 61, 98, 6, 17, 60, 21, 20, 68, 9, 71, 32, 16, 26, 7, 55, 18, 84, 44, 5, 38, 15, 30, 39, 4, 65, 47, 40, 12, 48, 46, 27, 33, 53, 3, 8, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.56", "10 0.3", "13 0.62", "14 0.12", "15 -0.11", "16 0.54", "17 0.09", "18 0.09", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 0.14", "27 -0.15", "28 -0.01", "3 -0.28", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.66", "53 0.15", "54 0.15", "6 -0.54", "7 0.28", "8 0.28", "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 { 72, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 3 18 24 27 28 rings", "6 1 5 7 8 9 10 rings", "6 17 19 20 21 22 23 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }