PC-Compounds ::= { { id { id cid 52395059 }, 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 }, element { o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 26, 27, 27, 28, 28, 28, 29 }, aid2 { 13, 26, 29, 25, 9, 10, 31, 8, 13, 32, 9, 11, 21, 25, 44, 9, 12, 30, 11, 14, 16, 33, 34, 35, 15, 17, 36, 19, 20, 18, 37, 18, 38, 39, 22, 40, 23, 41, 22, 23, 42, 43, 25, 26, 27, 28, 29, 45, 46, 47, 48, 49 }, order { double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 30, 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 }, conformers { { x { { 12784, 10, -4 }, { -84393, 10, -4 }, { -51944, 10, -4 }, { 53485, 10, -4 }, { 22254, 10, -4 }, { 48116, 10, -4 }, { -396, 10, -2 }, { 36096, 10, -4 }, { 4575, 10, -3 }, { 61367, 10, -4 }, { 57831, 10, -4 }, { 38784, 10, -4 }, { 11762, 10, -4 }, { 70995, 10, -4 }, { -1689, 10, -4 }, { 64174, 10, -4 }, { 77207, 10, -4 }, { 73871, 10, -4 }, { -11927, 10, -4 }, { -4089, 10, -4 }, { -2696, 10, -3 }, { -24562, 10, -4 }, { -16723, 10, -4 }, { -6317, 10, -3 }, { -51003, 10, -4 }, { -75445, 10, -4 }, { -64673, 10, -4 }, { -8054, 10, -3 }, { -77759, 10, -4 }, { 36779, 10, -4 }, { 53439, 10, -4 }, { 2071, 10, -3 }, { 37651, 10, -4 }, { 31839, 10, -4 }, { 48987, 10, -4 }, { 73567, 10, -4 }, { 61653, 10, -4 }, { 84774, 10, -4 }, { 78873, 10, -4 }, { -10232, 10, -4 }, { 3472, 10, -4 }, { -31949, 10, -4 }, { -18476, 10, -4 }, { -40394, 10, -4 }, { -57322, 10, -4 }, { -74926, 10, -4 }, { -9109, 10, -3 }, { -79676, 10, -4 }, { -83588, 10, -4 } }, y { { -31967, 10, -4 }, { 15449, 10, -4 }, { -7951, 10, -4 }, { -5526, 10, -4 }, { -12634, 10, -4 }, { 3711, 10, -4 }, { 3151, 10, -4 }, { -17223, 10, -4 }, { -625, 10, -3 }, { 5645, 10, -4 }, { 11236, 10, -4 }, { -25786, 10, -4 }, { -20571, 10, -4 }, { 11169, 10, -4 }, { -14346, 10, -4 }, { 23041, 10, -4 }, { 22919, 10, -4 }, { 28766, 10, -4 }, { -18483, 10, -4 }, { -4377, 10, -4 }, { -2676, 10, -4 }, { -12648, 10, -4 }, { 1459, 10, -4 }, { 8054, 10, -4 }, { 303, 10, -4 }, { 694, 10, -3 }, { 17876, 10, -4 }, { -1348, 10, -4 }, { 22066, 10, -4 }, { -24049, 10, -4 }, { -12039, 10, -4 }, { -3127, 10, -4 }, { -19834, 10, -4 }, { -3423, 10, -3 }, { -2977, 10, -3 }, { 6612, 10, -4 }, { 27661, 10, -4 }, { 27582, 10, -4 }, { 37899, 10, -4 }, { -26206, 10, -4 }, { -1094, 10, -4 }, { -1638, 10, -3 }, { 9164, 10, -4 }, { 1029, 10, -3 }, { 21603, 10, -4 }, { 578, 10, -4 }, { 755, 10, -4 }, { -11982, 10, -4 }, { 29289, 10, -4 } }, z { { -3991, 10, -4 }, { -198, 10, -4 }, { -12375, 10, -4 }, { -9235, 10, -4 }, { 4583, 10, -4 }, { 10255, 10, -4 }, { 4276, 10, -4 }, { 398, 10, -3 }, { 2015, 10, -4 }, { -8184, 10, -4 }, { 4065, 10, -4 }, { 16526, 10, -4 }, { 474, 10, -4 }, { -16639, 10, -4 }, { 1472, 10, -4 }, { 829, 10, -3 }, { -12275, 10, -4 }, { -36, 10, -4 }, { -7052, 10, -4 }, { 10929, 10, -4 }, { 3334, 10, -4 }, { -6122, 10, -4 }, { 11859, 10, -4 }, { 232, 10, -4 }, { -3354, 10, -4 }, { -5875, 10, -4 }, { 10312, 10, -4 }, { -16909, 10, -4 }, { 9643, 10, -4 }, { -4601, 10, -4 }, { -16974, 10, -4 }, { 7762, 10, -4 }, { 25662, 10, -4 }, { 17166, 10, -4 }, { 16371, 10, -4 }, { -26133, 10, -4 }, { 17782, 10, -4 }, { -18537, 10, -4 }, { 3084, 10, -4 }, { -1451, 10, -3 }, { 17997, 10, -4 }, { -13072, 10, -4 }, { 19326, 10, -4 }, { 11464, 10, -4 }, { 17297, 10, -4 }, { -26103, 10, -4 }, { -18947, 10, -4 }, { -14471, 10, -4 }, { 15168, 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 "031F7C3300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 597643, 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 { 55929, 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 16008752407021016711", "10319688 67 15936414455062009057", "10533779 47 15719663270140550464", "10554248 39 18198326382524981287", "10753850 27 10303818670456560614", "10906281 52 17988087695316494603", "10981352 41 8286204951031759120", "11386260 185 15841545310604978344", "11421887 103 18191576657301096316", "11578821 258 18334854971225790237", "11991303 11 16056871472728052141", "1200032 147 18259984890640615042", "12124843 1 17774449412174941356", "12539765 74 18130230350726005879", "12838863 1 11671515452624909540", "13530399 1 18270405980524892081", "13782708 43 10951758673644603427", "14142895 15 18411698803633994103", "14216079 64 9871751286454084624", "14251757 52 18410291406516046768", "14359421 15 13686036275879330924", "14428016 204 18114186349481879628", "14537116 161 17561079190120117400", "14565420 104 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}, value fval { 1229937, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3029, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 54, 43, 62, 12, 33, 38, 29, 55, 46, 44, 51, 35, 48, 18, 41, 9, 64, 58, 7, 42, 17, 56, 50, 4, 66, 49, 65, 2, 63, 39, 67, 14, 3, 31, 26, 37, 45, 15, 52, 28, 24, 53, 59, 8, 47, 60, 40, 68, 61, 22, 23, 6, 20, 21, 10, 19, 34, 25, 11, 5, 16, 36, 27, 57, 32, 13, 30 } } } } }, 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 -0.15", "11 0.23", "13 0.54", "14 -0.15", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.09", "25 0.72", "26 -0.04", "27 -0.15", "28 0.18", "29 -0.01", "3 -0.57", "31 0.27", "32 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.03", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "49 0.15", "5 -0.73", "6 -0.57", "7 -0.55", "8 0.48", "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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 7 donor", "3 4 6 9 cation", "5 2 24 26 27 29 rings", "5 4 6 9 10 11 rings", "6 10 11 14 16 17 18 rings", "6 15 19 20 21 22 23 rings" } } }, count { heavy-atom 29, 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 7 } } }