PC-Compounds ::= { { id { id cid 53236916 }, 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 }, element { o, o, o, o, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 5, value -1 }, { aid 8, value -1 }, { aid 12, value 1 }, { aid 13, value 1 }, { aid 14, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 15, 15, 15, 15, 16, 16, 17, 18, 21, 21, 22, 22 }, aid2 { 19, 20, 24, 12, 13, 12, 13, 14, 14, 19, 24, 28, 20, 24, 29, 17, 18, 23, 16, 19, 20, 25, 17, 18, 21, 22, 23, 26, 23, 27 }, order { double, double, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, 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 }, conformers { { x { { -14056, 10, -4 }, { -14067, 10, -4 }, { -47946, 10, -4 }, { 1043, 10, -3 }, { -11821, 10, -4 }, { 10442, 10, -4 }, { -11823, 10, -4 }, { 50728, 10, -4 }, { 42535, 10, -4 }, { -30844, 10, -4 }, { -30856, 10, -4 }, { 11175, 10, -4 }, { -713, 10, -3 }, { 40993, 10, -4 }, { -11961, 10, -4 }, { 1934, 10, -4 }, { 12912, 10, -4 }, { 3899, 10, -4 }, { -18884, 10, -4 }, { -18899, 10, -4 }, { 25854, 10, -4 }, { 1684, 10, -3 }, { 27818, 10, -4 }, { -37273, 10, -4 }, { -12184, 10, -4 }, { 34278, 10, -4 }, { 18148, 10, -4 }, { -35472, 10, -4 }, { -3549, 10, -3 } }, y { { 8671, 10, -4 }, { 8685, 10, -4 }, { -10897, 10, -4 }, { 3261, 10, -3 }, { -22751, 10, -4 }, { 32592, 10, -4 }, { -22755, 10, -4 }, { -3925, 10, -4 }, { -24291, 10, -4 }, { -1037, 10, -4 }, { -1021, 10, -4 }, { 26594, 10, -4 }, { -1893, 10, -3 }, { -1184, 10, -3 }, { 9456, 10, -4 }, { 3867, 10, -4 }, { 12474, 10, -4 }, { -9941, 10, -4 }, { 5786, 10, -4 }, { 5806, 10, -4 }, { 727, 10, -3 }, { -15145, 10, -4 }, { -654, 10, -3 }, { -4736, 10, -4 }, { 20422, 10, -4 }, { 14159, 10, -4 }, { -25949, 10, -4 }, { -3622, 10, -4 }, { -3597, 10, -4 } }, z { { 23933, 10, -4 }, { -23924, 10, -4 }, { 6, 10, -4 }, { -10969, 10, -4 }, { 10968, 10, -4 }, { 10983, 10, -4 }, { -10984, 10, -4 }, { 6, 10, -4 }, { 6, 10, -4 }, { 1173, 10, -3 }, { -11718, 10, -4 }, { 2, 10, -4 }, { -9, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { -12, 10, -4 }, { -11, 10, -4 }, { -11, 10, -4 }, { 1297, 10, -3 }, { -1296, 10, -3 }, { -7, 10, -4 }, { -7, 10, -4 }, { -4, 10, -4 }, { 6, 10, -4 }, { 11, 10, -4 }, { -3, 10, -4 }, { -5, 10, -4 }, { 20401, 10, -4 }, { -20388, 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 "032C54B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 844712, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 86568, 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 { "10863032 1 18053666064662589403", "11680986 33 18266458900376350258", "12236239 1 17775283846440728513", "12403259 226 18334008410930799247", "12507560 14 18343586234950055335", "12553582 1 18341050718983393886", "13027679 85 18410012126357405268", "13140716 1 18122621918648850282", "13965767 371 16479419061244164241", "14142880 1 18056479448213514321", "14223421 5 17829901175680208058", "15209289 33 17917711266761687114", "15375462 478 17703793595828249417", "16945 1 18263661674112741051", "1813 80 18201731617375340900", "200 152 18201433662635495183", "21029758 11 18411979139700624696", "21029758 27 18408327670280151892", "2334 1 17761775469588050956", "23402539 116 18201433619553953502", "23419403 2 17271123650017359280", "23559900 14 18267862955055089441", "2748010 2 18265884766259797668", "3286 77 18408887360501088565", "350125 39 17977110376723241424", "7364860 26 18269554017224684016", "9981440 41 17333356300149059656" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41618, 10, -2 }, { 67, 10, -1 }, { 282, 10, -2 }, { 14, 10, -1 }, { 269, 10, -2 }, { 143, 10, -2 }, { 0, 10, 0 }, { -363, 10, -2 }, { 0, 10, 0 }, { 16, 10, -1 }, { 0, 10, 0 }, { -122, 10, -2 }, { 5, 10, -1 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 911273, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2218, 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 "2011.04.04" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "28", "1 -0.57", "10 -0.49", "11 -0.49", "12 0.91", "13 0.91", "14 0.91", "15 0.27", "16 -0.14", "17 0.13", "18 0.13", "19 0.57", "2 -0.57", "20 0.57", "21 -0.15", "22 -0.15", "23 0.13", "24 0.69", "26 0.15", "27 0.15", "28 0.37", "29 0.37", "3 -0.57", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.52", "8 -0.52", "9 -0.52" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 46, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "17", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 15 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 8 anion", "1 9 acceptor", "6 10 11 15 19 20 24 rings", "6 16 17 18 21 22 23 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 10 } } }