PC-Compounds ::= { { id { id cid 60387102 }, 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 }, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 20, 20, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 9, 16, 17, 24, 19, 21, 6, 19, 41, 21, 42, 8, 9, 10, 12, 26, 27, 11, 14, 28, 15, 29, 30, 31, 32, 17, 18, 19, 15, 33, 34, 21, 35, 36, 20, 22, 37, 23, 38, 23, 39, 40, 25, 43, 44, 45, 46, 47 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, 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, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 30065, 10, -4 }, { -31934, 10, -4 }, { -24304, 10, -4 }, { 4983, 10, -4 }, { -17106, 10, -4 }, { -4214, 10, -4 }, { 50676, 10, -4 }, { 46897, 10, -4 }, { 42144, 10, -4 }, { 62893, 10, -4 }, { 45829, 10, -4 }, { 36655, 10, -4 }, { -40286, 10, -4 }, { 66579, 10, -4 }, { 58047, 10, -4 }, { 19596, 10, -4 }, { -42419, 10, -4 }, { -51152, 10, -4 }, { -26521, 10, -4 }, { -55418, 10, -4 }, { 6173, 10, -4 }, { -64152, 10, -4 }, { -66286, 10, -4 }, { -30686, 10, -4 }, { -16059, 10, -4 }, { 42931, 10, -4 }, { 55778, 10, -4 }, { 69642, 10, -4 }, { 39628, 10, -4 }, { 40528, 10, -4 }, { 34284, 10, -4 }, { 27319, 10, -4 }, { 76096, 10, -4 }, { 60952, 10, -4 }, { 20261, 10, -4 }, { 19766, 10, -4 }, { -49709, 10, -4 }, { -57247, 10, -4 }, { -72614, 10, -4 }, { -76408, 10, -4 }, { -19117, 10, -4 }, { -2913, 10, -4 }, { -34653, 10, -4 }, { -36316, 10, -4 }, { -14767, 10, -4 }, { -10314, 10, -4 }, { -1181, 10, -3 } }, y { { 991, 10, -4 }, { -14051, 10, -4 }, { 22894, 10, -4 }, { -8802, 10, -4 }, { 7239, 10, -4 }, { 11973, 10, -4 }, { -69, 10, -2 }, { -21098, 10, -4 }, { 3539, 10, -4 }, { -4133, 10, -4 }, { 16746, 10, -4 }, { -26343, 10, -4 }, { 7824, 10, -4 }, { 9074, 10, -4 }, { 19514, 10, -4 }, { 10151, 10, -4 }, { -5635, 10, -4 }, { 16281, 10, -4 }, { 13365, 10, -4 }, { -10638, 10, -4 }, { 3191, 10, -4 }, { 11279, 10, -4 }, { -218, 10, -3 }, { -25285, 10, -4 }, { -28997, 10, -4 }, { -22039, 10, -4 }, { -27535, 10, -4 }, { -12155, 10, -4 }, { 25183, 10, -4 }, { -25798, 10, -4 }, { -36806, 10, -4 }, { -2064, 10, -3 }, { 11231, 10, -4 }, { 29799, 10, -4 }, { 14642, 10, -4 }, { 17995, 10, -4 }, { 2681, 10, -3 }, { -21076, 10, -4 }, { 17866, 10, -4 }, { -6069, 10, -4 }, { -355, 10, -4 }, { 21886, 10, -4 }, { -23009, 10, -4 }, { -33683, 10, -4 }, { -37762, 10, -4 }, { -20689, 10, -4 }, { -31177, 10, -4 } }, z { { -9674, 10, -4 }, { -3515, 10, -4 }, { 995, 10, -3 }, { -10211, 10, -4 }, { -5525, 10, -4 }, { -5389, 10, -4 }, { -41, 10, -4 }, { -2706, 10, -4 }, { -3615, 10, -4 }, { 6094, 10, -4 }, { -1056, 10, -4 }, { 7315, 10, -4 }, { 1694, 10, -4 }, { 8653, 10, -4 }, { 5079, 10, -4 }, { -7274, 10, -4 }, { -1281, 10, -4 }, { 3923, 10, -4 }, { 2521, 10, -4 }, { -2026, 10, -4 }, { -7845, 10, -4 }, { 3177, 10, -4 }, { 202, 10, -4 }, { 518, 10, -3 }, { 6371, 10, -4 }, { -12892, 10, -4 }, { -2414, 10, -4 }, { 8957, 10, -4 }, { -3934, 10, -4 }, { 17547, 10, -4 }, { 5138, 10, -4 }, { 6958, 10, -4 }, { 13421, 10, -4 }, { 7015, 10, -4 }, { 2727, 10, -4 }, { -14928, 10, -4 }, { 6201, 10, -4 }, { -4425, 10, -4 }, { 4895, 10, -4 }, { -402, 10, -4 }, { -11948, 10, -4 }, { -3638, 10, -4 }, { 15153, 10, -4 }, { 966, 10, -4 }, { 12783, 10, -4 }, { 10593, 10, -4 }, { -348, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03996F1E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 74397, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 47217, 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 { "10 15 17989201582088858552", "11045977 3 18272652380714554080", "12596602 18 18273495659051623816", "12616971 3 16878226458401747526", "12838862 33 18337378389028311085", "13533116 47 18410294671002434210", "13668630 136 13479130173289607200", "14251764 18 18410011061041693398", "14341114 176 18413111649678323244", "14394314 77 18410295775115478433", "14840074 17 17313103046762135779", "14844126 61 18266742574830854627", "15001296 14 18186518817285031354", "15183329 4 18259706696370155879", "17857418 61 18335419062842731270", "1813 80 16805326574306844598", "20511986 3 18409438185524605735", "21130935 74 18272092669272222287", "21859007 373 17678167197000626813", "22061861 79 13767922421241715768", "23559900 14 18341325712601689369", "3383291 50 18114468971954097155", "3633792 109 18261098648695802837", "3663271 9 18272653424212135833", "404807 14 17190676580233007015", "4073 2 18261678185554601162", "4340502 62 18410008836939710806", "5104073 3 18340779147821330267", "67856867 119 18338801246372810909", "7226269 152 18272090483566151697", "9981440 41 18408895035956508003" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48105, 10, -2 }, { 193, 10, -1 }, { 276, 10, -2 }, { 89, 10, -2 }, { 298, 10, -2 }, { 162, 10, -2 }, { 0, 10, 0 }, { -309, 10, -2 }, { -348, 10, -2 }, { 27, 10, -2 }, { -68, 10, -2 }, { 39, 10, -2 }, { -3, 10, -2 }, { -17, 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 { 100681, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2708, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 59, 3, 12, 22, 40, 19, 45, 9, 39, 36, 47, 46, 28, 15, 44, 14, 27, 54, 43, 51, 55, 49, 29, 52, 24, 33, 25, 42, 16, 32, 30, 38, 37, 31, 17, 53, 23, 13, 18, 41, 35, 26, 7, 11, 50, 34, 21, 8, 1, 58, 57, 10, 5, 20, 4, 48, 6, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 -0.15", "11 -0.15", "13 0.09", "14 -0.15", "15 -0.15", "16 0.34", "17 0.08", "18 -0.15", "19 0.54", "2 -0.36", "20 -0.15", "21 0.57", "22 -0.15", "23 -0.15", "24 0.28", "28 0.15", "29 0.15", "3 -0.57", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "42 0.37", "5 -0.43", "6 -0.43", "7 -0.14", "8 0.14", "9 0.08" } }, { 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 { "9", "1 1 acceptor", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 13 17 18 20 22 23 rings", "6 7 9 10 11 14 15 rings" } } }, count { heavy-atom 25, 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 4 } } }