PC-Compounds ::= { { id { id cid 6710614 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { f, o, o, o, o, o, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 10, 11, 50, 15, 52, 21, 26, 57, 28, 8, 11, 13, 18, 9, 12, 29, 10, 17, 30, 15, 16, 14, 21, 14, 31, 32, 15, 33, 34, 22, 35, 36, 20, 23, 24, 19, 37, 38, 39, 40, 41, 20, 42, 43, 25, 26, 44, 45, 46, 47, 48, 49, 27, 51, 28, 53, 54, 55, 28, 56 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 13, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 12, below 29, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 30, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 15, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 7, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 22, bottom 12, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 13, bottom 10, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 20, bottom 23, below 24, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -12839, 10, -4 }, { 3633, 10, -3 }, { -5092, 10, -4 }, { 39668, 10, -4 }, { 64749, 10, -4 }, { -60891, 10, -4 }, { 18189, 10, -4 }, { 10917, 10, -4 }, { -3728, 10, -4 }, { -12334, 10, -4 }, { 30431, 10, -4 }, { 13152, 10, -4 }, { 9153, 10, -4 }, { 24391, 10, -4 }, { -5191, 10, -4 }, { -27362, 10, -4 }, { -10257, 10, -4 }, { 22583, 10, -4 }, { -24628, 10, -4 }, { -3261, 10, -3 }, { 4161, 10, -3 }, { 34175, 10, -4 }, { -2921, 10, -3 }, { -35679, 10, -4 }, { -43343, 10, -4 }, { 55191, 10, -4 }, { -4636, 10, -3 }, { -51014, 10, -4 }, { 16094, 10, -4 }, { -3209, 10, -4 }, { 15815, 10, -4 }, { 423, 10, -3 }, { 8371, 10, -4 }, { 13972, 10, -4 }, { 19829, 10, -4 }, { -10584, 10, -4 }, { -4408, 10, -4 }, { -10211, 10, -4 }, { 28186, 10, -4 }, { 14107, 10, -4 }, { 28951, 10, -4 }, { -24885, 10, -4 }, { -28887, 10, -4 }, { 28978, 10, -4 }, { 42217, 10, -4 }, { 38694, 10, -4 }, { -281, 10, -2 }, { -39279, 10, -4 }, { -22104, 10, -4 }, { 41013, 10, -4 }, { -32886, 10, -4 }, { -896, 10, -4 }, { -4671, 10, -3 }, { 54625, 10, -4 }, { 58649, 10, -4 }, { -51899, 10, -4 }, { 65806, 10, -4 } }, y { { 4511, 10, -4 }, { -7713, 10, -4 }, { -28045, 10, -4 }, { 9153, 10, -4 }, { 388, 10, -4 }, { 13386, 10, -4 }, { -7355, 10, -4 }, { 4439, 10, -4 }, { 1519, 10, -4 }, { -4767, 10, -4 }, { -165, 10, -4 }, { 16616, 10, -4 }, { -13957, 10, -4 }, { 12813, 10, -4 }, { -17126, 10, -4 }, { -7091, 10, -4 }, { 1421, 10, -3 }, { -18002, 10, -4 }, { 11834, 10, -4 }, { 607, 10, -3 }, { 2631, 10, -4 }, { 24216, 10, -4 }, { -18082, 10, -4 }, { -11483, 10, -4 }, { 12595, 10, -4 }, { -3024, 10, -4 }, { -5022, 10, -4 }, { 745, 10, -3 }, { 6765, 10, -4 }, { -5816, 10, -4 }, { 25376, 10, -4 }, { 19327, 10, -4 }, { -7471, 10, -4 }, { -23185, 10, -4 }, { 10602, 10, -4 }, { -2043, 10, -3 }, { 17758, 10, -4 }, { 2231, 10, -3 }, { -26045, 10, -4 }, { -22501, 10, -4 }, { -13868, 10, -4 }, { 5038, 10, -4 }, { 21321, 10, -4 }, { 32596, 10, -4 }, { 21038, 10, -4 }, { 28041, 10, -4 }, { -28162, 10, -4 }, { -17696, 10, -4 }, { -17143, 10, -4 }, { -1676, 10, -4 }, { -20761, 10, -4 }, { -35586, 10, -4 }, { 21956, 10, -4 }, { -13933, 10, -4 }, { 1, 10, -1 }, { -8806, 10, -4 }, { 10054, 10, -4 } }, z { { 10919, 10, -4 }, { 17333, 10, -4 }, { -2352, 10, -4 }, { -1312, 10, -3 }, { -9119, 10, -4 }, { 10938, 10, -4 }, { 356, 10, -4 }, { -6523, 10, -4 }, { -10636, 10, -4 }, { 724, 10, -4 }, { 6878, 10, -4 }, { 2762, 10, -4 }, { 11177, 10, -4 }, { 12523, 10, -4 }, { 6706, 10, -4 }, { -3681, 10, -4 }, { -16478, 10, -4 }, { -9913, 10, -4 }, { -20919, 10, -4 }, { -9515, 10, -4 }, { -2873, 10, -4 }, { 15184, 10, -4 }, { -14397, 10, -4 }, { 8297, 10, -4 }, { -4784, 10, -4 }, { 697, 10, -4 }, { 13076, 10, -4 }, { 6742, 10, -4 }, { -15932, 10, -4 }, { -18795, 10, -4 }, { -3273, 10, -4 }, { 8473, 10, -4 }, { 19971, 10, -4 }, { 14671, 10, -4 }, { 22269, 10, -4 }, { 1565, 10, -3 }, { -25052, 10, -4 }, { -9086, 10, -4 }, { -502, 10, -3 }, { -15127, 10, -4 }, { -17792, 10, -4 }, { -29511, 10, -4 }, { -24406, 10, -4 }, { 19958, 10, -4 }, { 21893, 10, -4 }, { 5982, 10, -4 }, { -10248, 10, -4 }, { -18765, 10, -4 }, { -22665, 10, -4 }, { 23338, 10, -4 }, { 13238, 10, -4 }, { 2128, 10, -4 }, { -9114, 10, -4 }, { 1131, 10, -4 }, { 10255, 10, -4 }, { 21589, 10, -4 }, { -8942, 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 "0066655600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 946232, 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 { 61108, 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 { "10165383 225 18408611344032107087", "10366900 7 18260535741153977237", "10863032 1 17560796701324993391", "11089746 13 17561360673507173881", "11405975 8 17988920110726256410", "11578080 2 18124601036007170536", "11595378 159 16298654032347035124", "11796584 16 14549015477202904908", "12011746 2 18272094881337979126", "12166972 35 14333116499138092097", "12236239 1 18408046220978260434", "12403259 415 18334286583056969476", "12403814 3 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10, -2 }, { -1, 10, -1 }, { -9, 10, -2 }, { -35, 10, -2 }, { -34, 10, -2 }, { 49, 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 { 1174198, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2945, 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 "2012.02.08" }, value ivec { 1, 8, 13, 12, 3, 2, 10, 15, 5, 11, 4, 9, 6, 7, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.34", "10 0.34", "11 0.34", "15 0.28", "16 0.28", "19 0.14", "2 -0.68", "20 -0.28", "21 0.45", "24 -0.29", "25 -0.14", "26 0.34", "27 -0.14", "28 0.54", "3 -0.68", "4 -0.57", "5 -0.68", "50 0.4", "51 0.15", "52 0.4", "53 0.15", "56 0.15", "57 0.4", "6 -0.57" } }, { 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 { 34, 10, -1 } }, { 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "5 7 8 11 12 14 rings", "6 16 20 24 25 27 28 rings", "6 7 8 9 10 13 15 rings", "6 9 10 16 17 19 20 rings" } } }, count { heavy-atom 28, atom-chiral 8, atom-chiral-def 6, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }