PC-Compounds ::= { { id { id cid 265935 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { br, o, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 8, 9, 10, 12, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 11, 9, 15, 8, 10, 7, 14, 7, 8, 12, 10, 9, 11, 11, 13, 16, 14, 17, 18, 19, 20, 21 }, order { single, single, single, double, double, single, double, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 28499, 10, -4 }, { 28462, 10, -4 }, { 6022, 10, -4 }, { -1393, 10, -4 }, { -23057, 10, -4 }, { -9122, 10, -4 }, { -10953, 10, -4 }, { 4349, 10, -4 }, { 15865, 10, -4 }, { 513, 10, -4 }, { 14131, 10, -4 }, { -20413, 10, -4 }, { -33012, 10, -4 }, { -3379, 10, -3 }, { 33899, 10, -4 }, { -19597, 10, -4 }, { -41953, 10, -4 }, { -43387, 10, -4 }, { 3469, 10, -3 }, { 43994, 10, -4 }, { 28015, 10, -4 } }, y { { 21561, 10, -4 }, { -9361, 10, -4 }, { -25288, 10, -4 }, { 27521, 10, -4 }, { 12204, 10, -4 }, { -7435, 10, -4 }, { 6255, 10, -4 }, { -13171, 10, -4 }, { -3775, 10, -4 }, { 15435, 10, -4 }, { 9509, 10, -4 }, { -15604, 10, -4 }, { -9815, 10, -4 }, { 3997, 10, -4 }, { -12033, 10, -4 }, { -26419, 10, -4 }, { -15938, 10, -4 }, { 8979, 10, -4 }, { -3029, 10, -4 }, { -16024, 10, -4 }, { -19619, 10, -4 } }, z { { -1737, 10, -4 }, { -3273, 10, -4 }, { -2547, 10, -4 }, { 582, 10, -4 }, { 1278, 10, -4 }, { -639, 10, -4 }, { 166, 10, -4 }, { -1833, 10, -4 }, { -2143, 10, -4 }, { -152, 10, -4 }, { -1365, 10, -4 }, { -282, 10, -4 }, { 855, 10, -4 }, { 1593, 10, -4 }, { 9496, 10, -4 }, { -875, 10, -4 }, { 1154, 10, -4 }, { 2489, 10, -4 }, { 15676, 10, -4 }, { 8115, 10, -4 }, { 14776, 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 "00040ECF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 448567, 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 { 35562, 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 { "10130415 120 18334856112641468243", "10967382 1 18267024044942105973", "10980938 120 18338802341646700836", "11132069 177 18341326699905687818", "11471102 20 18410853304766716383", "12382932 28 18269274573524593091", "12423570 1 16548081823105473998", "13140716 1 18410857654856567376", "13380535 76 18122906688039582468", "14325111 11 18410858801813353581", "15196674 1 18410857693980628143", "15536298 74 18343023332768963868", "15775835 57 18269564999213213357", "16945 1 18267309724591507693", "17804303 29 18269272374881333922", "193761 8 17546447778171815807", "20201158 50 18337671915002746175", "20645477 70 18410007754376077711", "21267235 1 18410584997474387586", "21501502 16 18411138077835244013", "21501925 9 18410564111137812290", "2334 1 18339080513630030612", "23402539 116 18270665477219421079", "23419403 2 15903687585507145316", "23463225 33 18408884044522513832", "23552423 10 18261958560486803901", "23559900 14 18270684161065526542", "2748010 2 18411139172798729580", "335352 9 18194403290413041557", "5104073 3 18410298038493931691", "528886 8 18339922735363291537", "63268167 104 18339930423455017225", "7364860 26 18341898528157883564", "81228 2 18122918520447824704", "8809292 202 18260274053097335539" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29205, 10, -2 }, { 523, 10, -2 }, { 261, 10, -2 }, { 69, 10, -2 }, { 6, 10, -1 }, { 38, 10, -2 }, { -5, 10, -2 }, { -19, 10, -2 }, { -57, 10, -2 }, { -12, 10, -1 }, { 0, 10, 0 }, { -23, 10, -2 }, { -9, 10, -2 }, { -38, 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 { 62447, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 165, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 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 { "18", "1 -0.11", "10 0.47", "11 0.12", "12 -0.15", "13 -0.15", "14 0.16", "15 0.28", "16 0.15", "17 0.15", "18 0.15", "2 -0.36", "3 -0.57", "4 -0.57", "5 -0.62", "6 0.09", "7 0.4", "8 0.47", "9 0.09" } }, { 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 { 1, 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 { "7", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 5 6 7 12 13 14 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 15, 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 } } }