PC-Compounds ::= { { id { id cid 10267191 }, 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 }, element { i, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 13, 13, 13, 14, 14, 14 }, aid2 { 12, 7, 13, 10, 14, 8, 21, 22, 6, 7, 9, 8, 15, 16, 11, 17, 18, 10, 19, 12, 12, 20, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 37057, 10, -4 }, { -15956, 10, -4 }, { 26148, 10, -4 }, { -42125, 10, -4 }, { -7668, 10, -4 }, { -21345, 10, -4 }, { -557, 10, -3 }, { -28899, 10, -4 }, { 3077, 10, -4 }, { 1592, 10, -3 }, { 7273, 10, -4 }, { 18018, 10, -4 }, { -18925, 10, -4 }, { 32995, 10, -4 }, { -27231, 10, -4 }, { -20508, 10, -4 }, { -3003, 10, -3 }, { -23271, 10, -4 }, { 1497, 10, -4 }, { 8738, 10, -4 }, { -41194, 10, -4 }, { -47446, 10, -4 }, { -11795, 10, -4 }, { -28976, 10, -4 }, { -18612, 10, -4 }, { 35278, 10, -4 }, { 26918, 10, -4 }, { 42376, 10, -4 } }, y { { -13978, 10, -4 }, { -19663, 10, -4 }, { 15959, 10, -4 }, { 1746, 10, -3 }, { 2658, 10, -4 }, { 7773, 10, -4 }, { -10846, 10, -4 }, { 12277, 10, -4 }, { 11551, 10, -4 }, { 6941, 10, -4 }, { -15457, 10, -4 }, { -6563, 10, -4 }, { -26105, 10, -4 }, { 17993, 10, -4 }, { 279, 10, -4 }, { 16213, 10, -4 }, { 3906, 10, -4 }, { 20071, 10, -4 }, { 22097, 10, -4 }, { -26015, 10, -4 }, { 25234, 10, -4 }, { 103, 10, -2 }, { -3423, 10, -3 }, { -30355, 10, -4 }, { -19121, 10, -4 }, { 8541, 10, -4 }, { 24272, 10, -4 }, { 23204, 10, -4 } }, z { { -8264, 10, -4 }, { -827, 10, -4 }, { -1095, 10, -4 }, { -4211, 10, -4 }, { 1914, 10, -4 }, { 5026, 10, -4 }, { -879, 10, -4 }, { -7537, 10, -4 }, { 1814, 10, -4 }, { -108, 10, -3 }, { -3773, 10, -4 }, { -3875, 10, -4 }, { 11547, 10, -4 }, { 11243, 10, -4 }, { 10433, 10, -4 }, { 12016, 10, -4 }, { -1452, 10, -3 }, { -12799, 10, -4 }, { 395, 10, -3 }, { -5937, 10, -4 }, { 2318, 10, -4 }, { 724, 10, -4 }, { 13254, 10, -4 }, { 10878, 10, -4 }, { 1997, 10, -3 }, { 16266, 10, -4 }, { 17834, 10, -4 }, { 9143, 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 "009CAA3700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 513579, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10608611 8 18340486759090308676", "11680986 33 18342460344176518210", "12532896 13 18334568041101405899", "12730499 353 17899414191539466989", "13140716 1 18413114956892753834", "13380535 21 18339376252435808804", "13380535 76 18412535522527633597", "14115302 16 18189071810549663318", "14648413 74 18413111671369216690", "14897335 6 18342729736977890444", "14911166 2 18268436732932358846", "14993402 34 18195815067944073598", "15219456 202 18342460378346371978", "15279308 100 18336550430158630380", "16945 1 18197790911761243302", "18186145 218 18338792300192829437", "18380122 1 18053392273013255674", "193761 8 18340210786045871022", "20511035 2 18413112783649767158", "20588541 1 18195257624165248998", "20715346 28 18341901843629880506", "21029758 11 18057042402862595284", "21501502 16 18411985801316246110", "21524375 3 18264210206035237367", "22182313 1 18270691977362569334", "2334 1 18268998746630421006", "23402539 116 17698159552619771934", "23402655 69 18052249606050312821", "23559900 14 18340215081878538654", "25 1 18193557766366777629", "2748010 2 18341904034015806814", "7364860 26 18131632275390336212", "74978 22 18410578366350532390", "81228 2 18043817695952254731" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28333, 10, -2 }, { 616, 10, -2 }, { 264, 10, -2 }, { 98, 10, -2 }, { 63, 10, -2 }, { 79, 10, -2 }, { 12, 10, -2 }, { -186, 10, -2 }, { -111, 10, -2 }, { 17, 10, -2 }, { 68, 10, -2 }, { -11, 10, -2 }, { 7, 10, -2 }, { 166, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 55437, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1757, 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 "2010.05.05" }, value ivec { 2, 7, 15, 4, 13, 12, 14, 10, 8, 9, 6, 1, 11, 3, 5 } } } } }, 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 -0.08", "10 0.08", "11 -0.15", "12 0.08", "13 0.28", "14 0.28", "19 0.15", "2 -0.36", "20 0.15", "21 0.36", "22 0.36", "3 -0.36", "4 -0.99", "5 -0.14", "6 0.14", "7 0.08", "8 0.27", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 5 7 9 10 11 12 rings" } } }, count { heavy-atom 14, 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 } } }