PC-Compounds ::= { { id { id cid 52781029 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 12, 15, 24, 28, 10, 12, 34, 15, 21, 44, 7, 8, 29, 30, 9, 13, 11, 31, 32, 12, 14, 15, 16, 33, 19, 20, 17, 35, 18, 36, 37, 38, 39, 18, 40, 41, 22, 42, 23, 43, 24, 45, 46, 25, 47, 25, 48, 26, 49, 27, 50, 28, 51, 52 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 4, top 16, bottom 15, below 33, parity counterclockwise, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -21155, 10, -4 }, { 13317, 10, -4 }, { 50984, 10, -4 }, { -7749, 10, -4 }, { 27793, 10, -4 }, { -33061, 10, -4 }, { -37618, 10, -4 }, { -25075, 10, -4 }, { -31222, 10, -4 }, { 4272, 10, -4 }, { -1269, 10, -3 }, { -19646, 10, -4 }, { -48465, 10, -4 }, { -3567, 10, -3 }, { 15335, 10, -4 }, { 2258, 10, -4 }, { -52915, 10, -4 }, { -46518, 10, -4 }, { -553, 10, -4 }, { -13384, 10, -4 }, { 39947, 10, -4 }, { 10892, 10, -4 }, { -1941, 10, -4 }, { 47144, 10, -4 }, { 10198, 10, -4 }, { 5087, 10, -3 }, { 57421, 10, -4 }, { 5723, 10, -3 }, { -4194, 10, -3 }, { -27261, 10, -4 }, { -22267, 10, -4 }, { -31446, 10, -4 }, { 6795, 10, -4 }, { -7472, 10, -4 }, { -53543, 10, -4 }, { -30815, 10, -4 }, { -4779, 10, -4 }, { 11737, 10, -4 }, { -152, 10, -3 }, { -6136, 10, -3 }, { -49987, 10, -4 }, { 104, 10, -4 }, { -2274, 10, -3 }, { 28569, 10, -4 }, { 46375, 10, -4 }, { 37806, 10, -4 }, { 20337, 10, -4 }, { -2478, 10, -4 }, { 19098, 10, -4 }, { 49087, 10, -4 }, { 61735, 10, -4 }, { 60911, 10, -4 } }, y { { -16571, 10, -4 }, { -2006, 10, -3 }, { -151, 10, -4 }, { -14232, 10, -4 }, { -16687, 10, -4 }, { 11415, 10, -4 }, { 4048, 10, -4 }, { 24226, 10, -4 }, { -762, 10, -3 }, { -19616, 10, -4 }, { 21694, 10, -4 }, { -13142, 10, -4 }, { 9026, 10, -4 }, { -14312, 10, -4 }, { -18723, 10, -4 }, { -33981, 10, -4 }, { 2334, 10, -4 }, { -9335, 10, -4 }, { 18946, 10, -4 }, { 22103, 10, -4 }, { -15913, 10, -4 }, { 16608, 10, -4 }, { 19765, 10, -4 }, { -2907, 10, -4 }, { 17018, 10, -4 }, { 7265, 10, -4 }, { 16888, 10, -4 }, { 11911, 10, -4 }, { 14243, 10, -4 }, { 5242, 10, -4 }, { 29071, 10, -4 }, { 31485, 10, -4 }, { -13381, 10, -4 }, { -10927, 10, -4 }, { 18108, 10, -4 }, { -23439, 10, -4 }, { -34779, 10, -4 }, { -3835, 10, -3 }, { -40236, 10, -4 }, { 6208, 10, -4 }, { -14549, 10, -4 }, { 18561, 10, -4 }, { 24312, 10, -4 }, { -16014, 10, -4 }, { -24158, 10, -4 }, { -17335, 10, -4 }, { 14459, 10, -4 }, { 20087, 10, -4 }, { 15184, 10, -4 }, { 7713, 10, -4 }, { 26279, 10, -4 }, { 15542, 10, -4 } }, z { { 19712, 10, -4 }, { -15751, 10, -4 }, { 9158, 10, -4 }, { 929, 10, -4 }, { 207, 10, -3 }, { 16871, 10, -4 }, { 4699, 10, -4 }, { 13807, 10, -4 }, { 52, 10, -3 }, { 673, 10, -3 }, { 5559, 10, -4 }, { 8016, 10, -4 }, { -2523, 10, -4 }, { -10882, 10, -4 }, { -3699, 10, -4 }, { 113, 10, -2 }, { -13924, 10, -4 }, { -18103, 10, -4 }, { 11859, 10, -4 }, { -8366, 10, -4 }, { -5694, 10, -4 }, { 4235, 10, -4 }, { -1599, 10, -3 }, { -3583, 10, -4 }, { -969, 10, -3 }, { -12061, 10, -4 }, { -4012, 10, -4 }, { 8811, 10, -4 }, { 22699, 10, -4 }, { 23762, 10, -4 }, { 23247, 10, -4 }, { 8582, 10, -4 }, { 15387, 10, -4 }, { -8681, 10, -4 }, { 618, 10, -4 }, { -14242, 10, -4 }, { 1963, 10, -3 }, { 14634, 10, -4 }, { 3128, 10, -4 }, { -19547, 10, -4 }, { -26976, 10, -4 }, { 22699, 10, -4 }, { -13427, 10, -4 }, { 12178, 10, -4 }, { -243, 10, -3 }, { -16335, 10, -4 }, { 9145, 10, -4 }, { -26832, 10, -4 }, { -15633, 10, -4 }, { -2271, 10, -3 }, { -716, 10, -3 }, { 18295, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03255FE500000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 606532, 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 { 40597, 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 { "10906281 52 18336840731240341149", "11112241 14 17702088356689782880", "11513181 2 18059023782734959270", "11578080 2 17971179332062863397", "12422481 6 18191333535626730816", "12467345 10 16916776443999036942", "12596602 18 16056880269021364264", "13402501 40 18410854378360964184", "13761468 95 15887743103911728134", "14787075 74 18343582923799568392", "14840074 17 18041290910630823524", "17357779 13 18411416211079628007", "17857418 61 18410854378287728236", "20511986 3 18341604863905965381", "20715895 44 17894906300342391012", "21304303 282 15431700010246365581", "21304303 64 17967814934135301117", "21623110 236 18411426089620654880", "23559900 14 18270391836094799192", "350125 39 18116442625237478299", "392239 28 18270120098404267920", "463206 1 17984413303428787839", "6036956 94 18261966257148443900" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54866, 10, -2 }, { 1178, 10, -2 }, { 326, 10, -2 }, { 165, 10, -2 }, { 1085, 10, -2 }, { 85, 10, -2 }, { 3, 10, -2 }, { -222, 10, -2 }, { 256, 10, -2 }, { 26, 10, -2 }, { -6, 10, -1 }, { -115, 10, -2 }, { -5, 10, -2 }, { -55, 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 { 1171529, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 304, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 13, 92, 49, 76, 14, 80, 78, 93, 27, 12, 43, 60, 40, 87, 65, 38, 91, 5, 32, 50, 86, 41, 85, 29, 18, 53, 8, 55, 75, 36, 88, 71, 94, 74, 90, 46, 69, 64, 2, 15, 25, 56, 10, 17, 67, 59, 73, 79, 57, 45, 47, 63, 28, 42, 31, 20, 11, 84, 30, 24, 6, 48, 61, 82, 22, 33, 35, 68, 51, 37, 62, 44, 66, 72, 39, 16, 3, 81, 52, 89, 77, 7, 70, 23, 19, 1, 21, 58, 34, 83, 9, 26, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "10 0.36", "11 -0.14", "12 0.54", "13 -0.15", "14 -0.15", "15 0.57", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.48", "22 -0.15", "23 -0.15", "24 -0.04", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.01", "3 -0.28", "34 0.37", "35 0.15", "36 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "6 0.14", "7 -0.14", "8 0.14", "9 0.09" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 3 24 26 27 28 rings", "6 11 19 20 22 23 25 rings", "6 7 9 13 14 17 18 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }