PC-Compounds ::= { { id { id cid 24793989 }, 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 }, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24 }, aid2 { 6, 10, 13, 22, 14, 23, 24, 41, 9, 19, 7, 8, 11, 12, 9, 18, 10, 15, 14, 25, 13, 26, 16, 16, 17, 27, 28, 19, 29, 21, 30, 21, 24, 31, 32, 35, 36, 37, 38, 39, 40, 33, 34 }, order { single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, triple, single, single, single, single, single, 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 }, conformers { { x { { 4606, 10, -4 }, { -33405, 10, -4 }, { -44488, 10, -4 }, { 28469, 10, -4 }, { 37505, 10, -4 }, { 1935, 10, -4 }, { -12025, 10, -4 }, { 13556, 10, -4 }, { 24084, 10, -4 }, { 1813, 10, -3 }, { -21601, 10, -4 }, { -15991, 10, -4 }, { -29531, 10, -4 }, { -35141, 10, -4 }, { 25449, 10, -4 }, { -39107, 10, -4 }, { 39245, 10, -4 }, { 14501, 10, -4 }, { 44563, 10, -4 }, { 16304, 10, -4 }, { 15315, 10, -4 }, { -23097, 10, -4 }, { -5815, 10, -3 }, { 28874, 10, -4 }, { -18736, 10, -4 }, { -8382, 10, -4 }, { 20783, 10, -4 }, { -49467, 10, -4 }, { 45781, 10, -4 }, { 55325, 10, -4 }, { 16325, 10, -4 }, { 7466, 10, -4 }, { 2949, 10, -3 }, { 37882, 10, -4 }, { -17649, 10, -4 }, { -16436, 10, -4 }, { -27973, 10, -4 }, { -61266, 10, -4 }, { -6016, 10, -3 }, { -64191, 10, -4 }, { 36609, 10, -4 } }, y { { -21936, 10, -4 }, { 23392, 10, -4 }, { -20963, 10, -4 }, { 43118, 10, -4 }, { -9702, 10, -4 }, { -8887, 10, -4 }, { -5436, 10, -4 }, { -1875, 10, -4 }, { -11207, 10, -4 }, { -23345, 10, -4 }, { -1499, 10, -3 }, { 7461, 10, -4 }, { 10806, 10, -4 }, { -11644, 10, -4 }, { -34941, 10, -4 }, { 1253, 10, -4 }, { -33536, 10, -4 }, { 11961, 10, -4 }, { -21071, 10, -4 }, { 37946, 10, -4 }, { 23642, 10, -4 }, { 32663, 10, -4 }, { -16863, 10, -4 }, { 44155, 10, -4 }, { -25085, 10, -4 }, { 14531, 10, -4 }, { -44394, 10, -4 }, { 4465, 10, -4 }, { -42066, 10, -4 }, { -199, 10, -2 }, { 39291, 10, -4 }, { 43076, 10, -4 }, { 54748, 10, -4 }, { 39062, 10, -4 }, { 2955, 10, -3 }, { 34552, 10, -4 }, { 42173, 10, -4 }, { -14067, 10, -4 }, { -8952, 10, -4 }, { -25516, 10, -4 }, { 47219, 10, -4 } }, z { { 3142, 10, -4 }, { 758, 10, -3 }, { -6137, 10, -4 }, { 8965, 10, -4 }, { -1789, 10, -4 }, { 349, 10, -4 }, { 477, 10, -4 }, { -2007, 10, -4 }, { -571, 10, -4 }, { 2579, 10, -4 }, { -2932, 10, -4 }, { 401, 10, -3 }, { 4134, 10, -4 }, { -2809, 10, -4 }, { 4741, 10, -4 }, { 725, 10, -4 }, { 3519, 10, -4 }, { -5209, 10, -4 }, { 335, 10, -4 }, { -11152, 10, -4 }, { -7888, 10, -4 }, { 10951, 10, -4 }, { -58, 10, -2 }, { -5213, 10, -4 }, { -58, 10, -2 }, { 7042, 10, -4 }, { 7197, 10, -4 }, { 1011, 10, -4 }, { 5033, 10, -4 }, { -636, 10, -4 }, { -22021, 10, -4 }, { -7182, 10, -4 }, { -7897, 10, -4 }, { -8805, 10, -4 }, { 19929, 10, -4 }, { 2465, 10, -4 }, { 13336, 10, -4 }, { 4321, 10, -4 }, { -13103, 10, -4 }, { -8723, 10, -4 }, { 12355, 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 "017A538500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 65183, 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 { 45797, 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 { "10090160 65 18048589619292499077", "10411042 1 18264485101259830558", "1100329 8 18339648815677647073", "11014199 57 18410858716024608525", "12107183 9 17330553142509656499", "13004483 165 17685494252156272376", "13009979 54 18129670694436941635", "13140716 1 18048322429256169890", "13540713 5 18272941544368195617", "13583140 156 17751374889371092449", "138480 1 18408604747268588036", "13911987 19 17614007712992051813", "13955234 65 18336266863501457995", "13965767 371 16686284374117662665", "14114211 68 17828225485958565405", "14400156 413 18191574450172137677", "14790565 3 16966625230981460795", "14955137 171 18048908228123895355", "15442244 35 18266462014096069603", "17492 89 18410292523577276187", "17980427 23 17987511516352040301", "18681886 176 18412539903901418370", "19319366 153 17979915239697361191", "20600515 1 17913493437141548660", "21033648 29 17625528000474542281", "21267235 1 18339649932005458695", "22113638 7 18050855412089256457", "2255824 54 18337393841582228814", "23366157 5 18260830440256039912", "23558518 356 18411422787323210091", "23559900 14 18409719669423729307", "25147074 1 18201730561324835345", "3091708 16 9646941823851654892", "350125 39 18411422795786660705", "352729 6 17470459889863648244", "4409770 3 17395849869607379172", "474 4 18191865832450982532", "5104073 3 18268988687437830171", "67856867 119 18339357573702055909", "6992083 37 18051705347350899633", "70251023 43 18408322186029220123", "7471813 234 18271231794653809071", "84936 182 18269562804596156272", "9981440 41 17903918099496842424" } }, { 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 }, { 905, 10, -2 }, { 59, 10, -1 }, { 87, 10, -2 }, { 7, 10, 0 }, { 676, 10, -2 }, { -2, 10, -2 }, { -596, 10, -2 }, { 42, 10, -2 }, { -629, 10, -2 }, { -18, 10, -2 }, { 15, 10, -2 }, { 54, 10, -2 }, { -195, 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 { 1011993, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2521, 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, 5, 3, 6, 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 { "31", "1 -0.28", "10 0.14", "11 -0.15", "12 -0.15", "13 0.08", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.02", "19 0.16", "2 -0.36", "20 0.2", "21 -0.2", "22 0.28", "23 0.28", "24 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "4 -0.68", "41 0.4", "5 -0.57", "6 0.09", "7 0.05", "8 0.02", "9 0.26" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "5 1 6 8 9 10 rings", "6 5 9 10 15 17 19 rings", "6 7 11 12 13 14 16 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 1 } } }