PC-Compounds ::= { { id { id cid 189875 }, 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 { o, o, o, n, n, 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 }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 17, 17, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 18, 6, 6, 15, 18, 22, 13, 17, 20, 8, 9, 25, 26, 10, 23, 24, 11, 27, 28, 12, 13, 12, 29, 30, 31, 14, 15, 16, 19, 20, 32, 18, 33, 34, 21, 35, 21, 36, 37, 38, 39 }, order { double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -157, 10, -2 }, { -20512, 10, -4 }, { -647, 10, -4 }, { -19533, 10, -4 }, { 6111, 10, -4 }, { -11367, 10, -4 }, { 34512, 10, -4 }, { 20376, 10, -4 }, { 44838, 10, -4 }, { 1983, 10, -3 }, { 44551, 10, -4 }, { 30657, 10, -4 }, { 6765, 10, -4 }, { -4845, 10, -4 }, { -1694, 10, -3 }, { -3174, 10, -4 }, { -6987, 10, -4 }, { -1429, 10, -3 }, { -26785, 10, -4 }, { -13203, 10, -4 }, { -24958, 10, -4 }, { -28699, 10, -4 }, { 17205, 10, -4 }, { 13756, 10, -4 }, { 34926, 10, -4 }, { 3696, 10, -3 }, { 54871, 10, -4 }, { 42779, 10, -4 }, { 4991, 10, -3 }, { 49895, 10, -4 }, { 29906, 10, -4 }, { 5961, 10, -4 }, { -5829, 10, -4 }, { -12631, 10, -4 }, { -36301, 10, -4 }, { -3302, 10, -3 }, { -27381, 10, -4 }, { -39, 10, -1 }, { -26807, 10, -4 } }, y { { 41732, 10, -4 }, { -4412, 10, -3 }, { -40032, 10, -4 }, { 19416, 10, -4 }, { 20943, 10, -4 }, { -36132, 10, -4 }, { -4835, 10, -4 }, { -378, 10, -3 }, { -7114, 10, -4 }, { 4725, 10, -4 }, { 4168, 10, -4 }, { 8465, 10, -4 }, { 9448, 10, -4 }, { 565, 10, -4 }, { 5434, 10, -4 }, { -13199, 10, -4 }, { 25486, 10, -4 }, { 2971, 10, -3 }, { -4021, 10, -4 }, { -22263, 10, -4 }, { -17686, 10, -4 }, { 23089, 10, -4 }, { -14023, 10, -4 }, { 216, 10, -4 }, { -13, 10, -1 }, { 4394, 10, -4 }, { -7881, 10, -4 }, { -16685, 10, -4 }, { 12897, 10, -4 }, { 889, 10, -4 }, { 14743, 10, -4 }, { -16683, 10, -4 }, { 34231, 10, -4 }, { 1808, 10, -3 }, { -946, 10, -4 }, { -24419, 10, -4 }, { 33566, 10, -4 }, { 21828, 10, -4 }, { 16929, 10, -4 } }, z { { 415, 10, -4 }, { 833, 10, -4 }, { 9235, 10, -4 }, { -5094, 10, -4 }, { 11113, 10, -4 }, { 4005, 10, -4 }, { -17489, 10, -4 }, { -1169, 10, -3 }, { -6478, 10, -4 }, { 641, 10, -4 }, { 3871, 10, -4 }, { 7613, 10, -4 }, { 5286, 10, -4 }, { 2509, 10, -4 }, { -29, 10, -2 }, { 491, 10, -3 }, { 15303, 10, -4 }, { 2813, 10, -4 }, { -6426, 10, -4 }, { 1598, 10, -4 }, { -4176, 10, -4 }, { -15892, 10, -4 }, { -9563, 10, -4 }, { -19466, 10, -4 }, { -24788, 10, -4 }, { -22903, 10, -4 }, { -10816, 10, -4 }, { -1516, 10, -4 }, { -44, 10, -4 }, { 1286, 10, -3 }, { 16449, 10, -4 }, { 9694, 10, -4 }, { 218, 10, -2 }, { 21078, 10, -4 }, { -10693, 10, -4 }, { -6979, 10, -4 }, { -1876, 10, -3 }, { -12417, 10, -4 }, { -2474, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0002E5B300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 798965, 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 { 4069, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10693767 8 17986645200364309887", "11582403 64 16620886784271041704", "11640471 11 17603304830488808244", "121448 382 18270112397153599800", "12173636 292 18265616481075185084", "12553582 1 18050022269942986242", "12714826 92 18261966252741621594", "12730499 353 17618800058886607281", "12788726 201 18261958543586860602", "13140716 1 18196937892485410466", "133893 2 17250051320692054881", "14181834 199 17323224923131801549", "14251757 5 18337689597509561854", "14790565 3 18411144610871729489", "15415430 2 18413672413282140950", "15463212 79 18187087217936773908", "16752209 62 18334847312279962890", "167882 2 17326898370053233764", "16945 1 18334574676308809636", "18785283 64 17111867967815415289", "19591789 44 18196663886662575219", "20510252 161 18412824676895424120", "20600515 1 18269287922356944821", "20645477 70 16752956066582567415", "21330990 113 18192739802946577337", "21452121 199 17830733523378211070", "21665056 4 18266468607071147174", "23419403 2 17487036006804487241", "23557571 272 18342177821259806260", "23558518 356 18130516223680499568", "23559900 14 17474660032776663643", "25147074 1 17193177982682840405", "2748010 2 17912346929897373416", "3084891 72 18411410705163818979", "5282940 2 17618225000923616134", "81228 2 18271541860958842256", "8809292 202 18342740723762514548", "9709674 26 18272936016539563886", "9981440 41 18120363268309990088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4202, 10, -1 }, { 587, 10, -2 }, { 488, 10, -2 }, { 126, 10, -2 }, { 757, 10, -2 }, { 36, 10, -1 }, { 27, 10, -2 }, { -103, 10, -2 }, { 208, 10, -2 }, { -515, 10, -2 }, { -137, 10, -2 }, { 26, 10, -2 }, { -41, 10, -2 }, { 77, 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 { 908451, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2278, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 -0.12", "11 0.14", "12 -0.29", "13 0.35", "14 0.09", "15 0.12", "16 -0.15", "17 0.31", "18 0.57", "19 -0.15", "2 -0.52", "20 0.13", "21 -0.15", "22 0.3", "3 -0.52", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "4 -0.48", "5 -0.7", "6 0.91", "8 0.14" } }, { 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 { 32, 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 2 anion", "1 3 acceptor", "1 5 acceptor", "6 14 15 16 19 20 21 rings", "6 7 8 9 10 11 12 rings", "7 4 5 13 14 15 17 18 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 1 } } }