PC-Compounds ::= { { id { id cid 123961 }, 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 }, element { o, o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12 }, aid2 { 7, 19, 8, 20, 9, 24, 11, 25, 12, 10, 21, 22, 8, 9, 13, 10, 14, 11, 15, 12, 16, 17, 18, 23 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 10, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 7, bottom 11, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 8, bottom 12, below 16, 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 }, conformers { { x { { 6234, 10, -4 }, { -562, 10, -3 }, { 20188, 10, -4 }, { 43359, 10, -4 }, { -40929, 10, -4 }, { -22488, 10, -4 }, { 6229, 10, -4 }, { -6702, 10, -4 }, { 19355, 10, -4 }, { -19712, 10, -4 }, { 31631, 10, -4 }, { -31544, 10, -4 }, { 5794, 10, -4 }, { -7301, 10, -4 }, { 19921, 10, -4 }, { -19535, 10, -4 }, { 31819, 10, -4 }, { 31958, 10, -4 }, { 6547, 10, -4 }, { 396, 10, -4 }, { -23196, 10, -4 }, { -31456, 10, -4 }, { -31511, 10, -4 }, { 28592, 10, -4 }, { 50977, 10, -4 } }, y { { 1489, 10, -3 }, { -10593, 10, -4 }, { -1244, 10, -3 }, { -2171, 10, -4 }, { -5631, 10, -4 }, { 11316, 10, -4 }, { 4796, 10, -4 }, { -3437, 10, -4 }, { -3174, 10, -4 }, { 4771, 10, -4 }, { 5894, 10, -4 }, { -4218, 10, -4 }, { 9944, 10, -4 }, { -11013, 10, -4 }, { -8908, 10, -4 }, { 12213, 10, -4 }, { 11375, 10, -4 }, { 12995, 10, -4 }, { 10359, 10, -4 }, { -18091, 10, -4 }, { 4387, 10, -4 }, { 16138, 10, -4 }, { -9377, 10, -4 }, { -1725, 10, -3 }, { 3844, 10, -4 } }, z { { -9345, 10, -4 }, { -1329, 10, -3 }, { 10838, 10, -4 }, { 266, 10, -4 }, { 3932, 10, -4 }, { 11728, 10, -4 }, { 848, 10, -4 }, { -889, 10, -4 }, { -2, 10, -4 }, { -1016, 10, -4 }, { 788, 10, -4 }, { -3858, 10, -4 }, { 10519, 10, -4 }, { 7036, 10, -4 }, { -9323, 10, -4 }, { -9055, 10, -4 }, { 10267, 10, -4 }, { -7526, 10, -4 }, { -17947, 10, -4 }, { -1185, 10, -3 }, { 19167, 10, -4 }, { 11328, 10, -4 }, { -13611, 10, -4 }, { 9935, 10, -4 }, { 847, 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 "0001E43900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 227337, 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 { 55841, 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 { "10219947 1 18409167714085068582", "11062470 55 8574714598161106210", "12932764 1 18130207320519903200", "14325111 11 17917715664639022709", "14993402 34 18411696595113345349", "15219456 202 15769228145337979349", "190213 19 18411416211380113444", "19422 9 18340209600766629754", "20201158 50 16443345360194062856", "20279233 1 15574716876151887770", "20281407 28 15864070974820356368", "20645464 45 15267347331693045437", "20645477 70 17823402825963957171", "20711985 327 18186809075559455180", "22485316 2 17167855365972866155", "23235685 24 17489867141613189263", "23402539 116 16774072969103810085", "29004967 10 17458064841801323096", "3248919 1 15791740658827676109", "5084963 1 18409165524058091753" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21263, 10, -2 }, { 648, 10, -2 }, { 114, 10, -2 }, { 96, 10, -2 }, { 81, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { -67, 10, -2 }, { 91, 10, -2 }, { -3, 10, -2 }, { -2, 10, -2 }, { -13, 10, -2 }, { -3, 10, -2 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 402712, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1293, 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 "2012.02.08" }, value ivec { 3, 36, 28, 10, 26, 39, 37, 20, 5, 4, 29, 14, 43, 35, 41, 8, 19, 25, 6, 1, 33, 46, 42, 30, 45, 23, 38, 34, 9, 7, 32, 22, 11, 27, 13, 18, 44, 24, 2, 40, 16, 15, 17, 21, 31, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "10 0.33", "11 0.28", "12 0.45", "19 0.4", "2 -0.68", "20 0.4", "21 0.36", "22 0.36", "23 0.06", "24 0.4", "25 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.99", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 5, 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 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor" } } }, count { heavy-atom 12, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }