PC-Compounds ::= { { id { id cid 92921 }, 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, 55 }, element { f, o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 10, 12, 47, 13, 48, 22, 27, 55, 28, 8, 11, 12, 18, 9, 15, 29, 10, 16, 30, 13, 14, 13, 31, 32, 17, 22, 33, 20, 21, 23, 17, 34, 35, 19, 36, 37, 25, 38, 39, 40, 20, 41, 42, 24, 43, 44, 45, 27, 26, 46, 28, 49, 50, 51, 28, 52, 53, 54 }, order { single, single, single, 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, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 12, bottom 11, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 15, bottom 9, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 16, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 13, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 7, bottom 17, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 10, bottom 11, below 33, parity any, type tetrahedral }, tetrahedral { center 14, above 10, top 20, bottom 21, below 23, parity clockwise, 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, 53, 54, 55 }, conformers { { x { { -13824, 10, -4 }, { 30364, 10, -4 }, { -8571, 10, -4 }, { 52857, 10, -4 }, { 57031, 10, -4 }, { -62749, 10, -4 }, { 18205, 10, -4 }, { 9135, 10, -4 }, { -4691, 10, -4 }, { -12145, 10, -4 }, { 11168, 10, -4 }, { 31322, 10, -4 }, { -3037, 10, -4 }, { -26699, 10, -4 }, { 17984, 10, -4 }, { -12911, 10, -4 }, { 31658, 10, -4 }, { 20693, 10, -4 }, { -26852, 10, -4 }, { -33849, 10, -4 }, { -26305, 10, -4 }, { 43586, 10, -4 }, { -34653, 10, -4 }, { -4539, 10, -3 }, { 42277, 10, -4 }, { -46136, 10, -4 }, { 43802, 10, -4 }, { -52271, 10, -4 }, { 7347, 10, -4 }, { -3372, 10, -4 }, { 10456, 10, -4 }, { 16895, 10, -4 }, { -2295, 10, -4 }, { 14849, 10, -4 }, { 17924, 10, -4 }, { -785, 10, -3 }, { -13697, 10, -4 }, { 26372, 10, -4 }, { 11444, 10, -4 }, { 26323, 10, -4 }, { -26245, 10, -4 }, { -32437, 10, -4 }, { -22058, 10, -4 }, { -36398, 10, -4 }, { -20376, 10, -4 }, { -31043, 10, -4 }, { 37916, 10, -4 }, { -9952, 10, -4 }, { -50024, 10, -4 }, { 51902, 10, -4 }, { 41414, 10, -4 }, { -51307, 10, -4 }, { 39436, 10, -4 }, { 38267, 10, -4 }, { 61814, 10, -4 } }, y { { 2796, 10, -4 }, { 992, 10, -4 }, { 27263, 10, -4 }, { -2084, 10, -4 }, { 24152, 10, -4 }, { 1971, 10, -4 }, { 1135, 10, -4 }, { -10613, 10, -4 }, { -10411, 10, -4 }, { 2959, 10, -4 }, { 14062, 10, -4 }, { -2519, 10, -4 }, { 15296, 10, -4 }, { 3345, 10, -4 }, { -22936, 10, -4 }, { -22715, 10, -4 }, { -17665, 10, -4 }, { 1525, 10, -4 }, { -22517, 10, -4 }, { -9622, 10, -4 }, { 4252, 10, -4 }, { 4336, 10, -4 }, { 1551, 10, -3 }, { -9981, 10, -4 }, { -25577, 10, -4 }, { 15224, 10, -4 }, { 1944, 10, -3 }, { 238, 10, -3 }, { -9782, 10, -4 }, { -11002, 10, -4 }, { 14658, 10, -4 }, { 22914, 10, -4 }, { 16862, 10, -4 }, { -31177, 10, -4 }, { -26318, 10, -4 }, { -31903, 10, -4 }, { -23169, 10, -4 }, { 10424, 10, -4 }, { 184, 10, -3 }, { -7168, 10, -4 }, { -23661, 10, -4 }, { -31222, 10, -4 }, { 13771, 10, -4 }, { 3558, 10, -4 }, { -3707, 10, -4 }, { 25325, 10, -4 }, { -2941, 10, -4 }, { 2581, 10, -3 }, { -19352, 10, -4 }, { -21761, 10, -4 }, { -36332, 10, -4 }, { 24352, 10, -4 }, { 23902, 10, -4 }, { 22807, 10, -4 }, { 22039, 10, -4 } }, z { { -12436, 10, -4 }, { -18681, 10, -4 }, { -123, 10, -3 }, { 5365, 10, -4 }, { -2007, 10, -4 }, { -13981, 10, -4 }, { 2639, 10, -4 }, { -1789, 10, -4 }, { 49, 10, -2 }, { 1276, 10, -4 }, { -1693, 10, -4 }, { -4928, 10, -4 }, { 4217, 10, -4 }, { 7523, 10, -4 }, { 186, 10, -4 }, { 731, 10, -4 }, { -3668, 10, -4 }, { 18001, 10, -4 }, { 686, 10, -3 }, { 3427, 10, -4 }, { 2296, 10, -3 }, { 451, 10, -4 }, { 2977, 10, -4 }, { -3426, 10, -4 }, { -5649, 10, -4 }, { -3857, 10, -4 }, { -541, 10, -4 }, { -7624, 10, -4 }, { -12643, 10, -4 }, { 1575, 10, -3 }, { -12633, 10, -4 }, { 128, 10, -3 }, { 15015, 10, -4 }, { -6302, 10, -4 }, { 10601, 10, -4 }, { 3915, 10, -4 }, { -10211, 10, -4 }, { 20884, 10, -4 }, { 23811, 10, -4 }, { 21553, 10, -4 }, { 17741, 10, -4 }, { 3203, 10, -4 }, { 26357, 10, -4 }, { 27225, 10, -4 }, { 27555, 10, -4 }, { 5931, 10, -4 }, { -23383, 10, -4 }, { -10747, 10, -4 }, { -633, 10, -3 }, { -884, 10, -3 }, { -4459, 10, -4 }, { -6578, 10, -4 }, { 8416, 10, -4 }, { -9331, 10, -4 }, { 6193, 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 "00016AF900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 872419, 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 { 61005, 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 { "10366900 7 17561084738832358770", "10498660 4 18409453591429618264", "10863032 1 18340776978536051122", "10906281 52 18271540736167890833", "11578080 2 17169248400519787852", "12011746 2 18413386540501557855", "12236239 1 17531242885395652482", "12403260 363 18198059184008440794", "12403814 3 17458061577578517359", "12553582 1 18266200403263819336", "12788726 201 17346604032315621057", "12969540 114 18115012044566029383", "13140716 1 18266752452695790824", "13224815 77 18201443562223759290", "13533116 47 18059853939683265907", "14528608 73 18342176682776753916", "14790565 3 17979927012467210337", "15196674 1 18411421687279046379", "15238133 3 15285353985965192511", "15375358 24 18408044008932946434", "15788980 27 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18337113376471575966", "9709674 26 18341058410790182430" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53961, 10, -2 }, { 115, 10, -1 }, { 259, 10, -2 }, { 124, 10, -2 }, { 84, 10, -2 }, { 26, 10, -2 }, { 33, 10, -2 }, { -228, 10, -2 }, { -286, 10, -2 }, { -159, 10, -2 }, { -11, 10, -2 }, { 55, 10, -2 }, { -1, 10, -1 }, { 35, 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 { 1178702, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2937, 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 "2010.05.05" }, value ivec { 1, 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 { "29", "1 -0.34", "10 0.34", "12 0.48", "13 0.28", "14 0.28", "15 0.14", "17 -0.28", "19 0.14", "2 -0.68", "20 -0.28", "22 0.45", "23 -0.29", "24 -0.14", "25 -0.3", "26 -0.14", "27 0.34", "28 0.54", "3 -0.68", "4 -0.57", "46 0.15", "47 0.4", "48 0.4", "49 0.15", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "55 0.4", "6 -0.57" } }, { 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "5 7 8 12 15 17 rings", "6 14 20 23 24 26 28 rings", "6 7 8 9 10 11 13 rings", "6 9 10 14 16 19 20 rings" } } }, count { heavy-atom 28, atom-chiral 7, atom-chiral-def 6, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }