PC-Compounds ::= { { id { id cid 54696637 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24 }, aid2 { 10, 21, 11, 15, 37, 21, 6, 8, 11, 7, 13, 10, 14, 12, 25, 26, 10, 11, 15, 19, 20, 16, 27, 17, 28, 18, 17, 29, 30, 21, 33, 22, 31, 23, 32, 24, 34, 24, 35, 36 }, order { single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -31904, 10, -4 }, { -154, 10, -3 }, { -26151, 10, -4 }, { -53116, 10, -4 }, { 5936, 10, -4 }, { 336, 10, -3 }, { -9257, 10, -4 }, { 19126, 10, -4 }, { -1714, 10, -3 }, { -19447, 10, -4 }, { -3694, 10, -4 }, { 29455, 10, -4 }, { 13126, 10, -4 }, { -11868, 10, -4 }, { -27965, 10, -4 }, { 1041, 10, -3 }, { -2085, 10, -4 }, { -39832, 10, -4 }, { 40691, 10, -4 }, { 27814, 10, -4 }, { -42263, 10, -4 }, { 50287, 10, -4 }, { 37409, 10, -4 }, { 48647, 10, -4 }, { 219, 10, -2 }, { 1871, 10, -3 }, { 22889, 10, -4 }, { -21555, 10, -4 }, { 18037, 10, -4 }, { -4246, 10, -4 }, { 42301, 10, -4 }, { 19187, 10, -4 }, { -47959, 10, -4 }, { 59067, 10, -4 }, { 36144, 10, -4 }, { 56127, 10, -4 }, { -17142, 10, -4 } }, y { { 85, 10, -2 }, { -2419, 10, -3 }, { -31331, 10, -4 }, { 3339, 10, -4 }, { -2379, 10, -4 }, { 11205, 10, -4 }, { 14645, 10, -4 }, { -5852, 10, -4 }, { -8546, 10, -4 }, { 4214, 10, -4 }, { -12476, 10, -4 }, { -6801, 10, -4 }, { 21247, 10, -4 }, { 27972, 10, -4 }, { -18045, 10, -4 }, { 34437, 10, -4 }, { 37802, 10, -4 }, { -14236, 10, -4 }, { 1458, 10, -4 }, { -15942, 10, -4 }, { -205, 10, -4 }, { 575, 10, -4 }, { -16825, 10, -4 }, { -8567, 10, -4 }, { 1193, 10, -4 }, { -15597, 10, -4 }, { 19482, 10, -4 }, { 30934, 10, -4 }, { 42079, 10, -4 }, { 48059, 10, -4 }, { 8461, 10, -4 }, { -22523, 10, -4 }, { -21288, 10, -4 }, { 6962, 10, -4 }, { -23958, 10, -4 }, { -9268, 10, -4 }, { -32639, 10, -4 } }, z { { 5725, 10, -4 }, { -11496, 10, -4 }, { -4451, 10, -4 }, { 11973, 10, -4 }, { -9592, 10, -4 }, { -59, 10, -2 }, { -828, 10, -4 }, { -14874, 10, -4 }, { -2883, 10, -4 }, { 541, 10, -4 }, { -834, 10, -3 }, { -4019, 10, -4 }, { -7205, 10, -4 }, { 2827, 10, -4 }, { -1099, 10, -4 }, { -3543, 10, -4 }, { 1474, 10, -4 }, { 3778, 10, -4 }, { -4341, 10, -4 }, { 6386, 10, -4 }, { 7503, 10, -4 }, { 5745, 10, -4 }, { 16471, 10, -4 }, { 1615, 10, -3 }, { -22808, 10, -4 }, { -19905, 10, -4 }, { -1148, 10, -3 }, { 6783, 10, -4 }, { -4724, 10, -4 }, { 4311, 10, -4 }, { -12488, 10, -4 }, { 6788, 10, -4 }, { 5133, 10, -4 }, { 5463, 10, -4 }, { 24563, 10, -4 }, { 23993, 10, -4 }, { -7785, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03429ABD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 810488, 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 { 35568, 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 { "10162869 55 18272937112579241825", "10319926 262 18125147240041288890", "10906281 52 18269278954676786309", "10967382 1 18269573709755082077", "1100329 8 18337676441560607642", "11265709 11 18335140882042944952", "11578080 2 17677872677960311964", "11796584 16 16805324388189524851", "12035758 1 18337395916605671697", "12422481 6 18050868627829967745", "12553582 1 18410860949122922094", "12633257 1 18339372937095583263", "12788726 201 18262531298955821848", "13004483 165 18261945241824906760", "13140716 1 18341056332120508417", "13540713 5 18055080023889191799", "13583140 156 18040998501115763643", "13965767 371 17479484256165722241", "14022347 108 18194148289646541422", "14081887 123 18341322297959679530", "14178342 30 18051985718321003152", "14223421 5 18196370308621199974", "14341114 328 18335701659227951554", "14420673 8 17401195678648241234", "14466204 15 18265056834716531233", "14787075 74 18041282166451461496", "14790565 3 17616821375874547468", "15042514 8 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18336277734374556857", "392239 28 18190160430514741416", "4058900 60 17468206977358606125", "4409770 3 18043797707085042045", "5104073 3 18195827360805048763", "6004065 56 18201145591190664637", "653340 110 17911531891561138753", "7064713 232 18060427880341732641", "7097593 13 18193833966738533174", "7471813 234 17770199867756627911", "90316 7 18337953389631264744", "9777508 108 17693102859498762081" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46545, 10, -2 }, { 88, 10, -1 }, { 362, 10, -2 }, { 123, 10, -2 }, { 158, 10, -2 }, { 297, 10, -2 }, { 12, 10, -2 }, { -445, 10, -2 }, { 455, 10, -2 }, { -99, 10, -2 }, { -19, 10, -2 }, { 77, 10, -2 }, { -44, 10, -2 }, { -112, 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 { 1042829, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2437, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 3, 6, 5, 7, 4, 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 { "35", "1 -0.23", "10 0.05", "11 0.62", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.71", "22 -0.15", "23 -0.15", "24 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "4 -0.57", "5 -0.48", "6 0.12", "7 0.03", "8 0.44", "9 0.01" } }, { 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 { 2, 10, 0 } }, { 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 { "7", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 1 9 10 15 18 21 rings", "6 12 19 20 22 23 24 rings", "6 5 6 7 9 10 11 rings", "6 6 7 13 14 16 17 rings" } } }, count { heavy-atom 24, 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 } } }