PC-Compounds ::= { { id { id cid 10476437 }, 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, 58, 59, 60 }, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 10, 11, 28, 14, 53, 23, 26, 28, 8, 11, 12, 18, 9, 15, 30, 10, 17, 31, 13, 14, 16, 23, 14, 32, 33, 19, 21, 22, 34, 16, 35, 36, 37, 38, 20, 39, 40, 41, 42, 43, 20, 25, 44, 45, 24, 46, 47, 48, 49, 50, 27, 26, 51, 52, 26, 54, 55, 56, 57, 29, 58, 59, 60 }, order { single, single, single, single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 15, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 13, bottom 9, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 7, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 21, bottom 19, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 12, bottom 10, below 34, parity counterclockwise, 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, 58, 59, 60 }, conformers { { x { { -12621, 10, -4 }, { 31153, 10, -4 }, { -6951, 10, -4 }, { 50898, 10, -4 }, { -64668, 10, -4 }, { 52446, 10, -4 }, { 16368, 10, -4 }, { 8392, 10, -4 }, { -6293, 10, -4 }, { -13309, 10, -4 }, { 30377, 10, -4 }, { 9699, 10, -4 }, { -28755, 10, -4 }, { -5355, 10, -4 }, { 17275, 10, -4 }, { 3164, 10, -3 }, { -13453, 10, -4 }, { 17079, 10, -4 }, { -35205, 10, -4 }, { -28236, 10, -4 }, { -3524, 10, -3 }, { -31686, 10, -4 }, { 41708, 10, -4 }, { -50401, 10, -4 }, { -46621, 10, -4 }, { -54566, 10, -4 }, { 41301, 10, -4 }, { 42819, 10, -4 }, { 42206, 10, -4 }, { 8251, 10, -4 }, { -6773, 10, -4 }, { 10662, 10, -4 }, { 14688, 10, -4 }, { -936, 10, -3 }, { 15322, 10, -4 }, { 1573, 10, -3 }, { 375, 10, -2 }, { 35961, 10, -4 }, { -8828, 10, -4 }, { -12354, 10, -4 }, { 23275, 10, -4 }, { 21369, 10, -4 }, { 7304, 10, -4 }, { -29347, 10, -4 }, { -32906, 10, -4 }, { -31382, 10, -4 }, { -3247, 10, -3 }, { -42128, 10, -4 }, { -25468, 10, -4 }, { -3011, 10, -3 }, { -54122, 10, -4 }, { -55061, 10, -4 }, { -2254, 10, -4 }, { -50813, 10, -4 }, { 37212, 10, -4 }, { 35576, 10, -4 }, { 51548, 10, -4 }, { 40898, 10, -4 }, { 33994, 10, -4 }, { 51575, 10, -4 } }, y { { -7489, 10, -4 }, { -7827, 10, -4 }, { 26804, 10, -4 }, { 10241, 10, -4 }, { -11775, 10, -4 }, { -14639, 10, -4 }, { 669, 10, -3 }, { -552, 10, -3 }, { -2336, 10, -4 }, { 2983, 10, -4 }, { 147, 10, -4 }, { 11423, 10, -4 }, { 5721, 10, -4 }, { 14516, 10, -4 }, { -11185, 10, -4 }, { -894, 10, -3 }, { -1492, 10, -3 }, { 18285, 10, -4 }, { -6679, 10, -4 }, { -12375, 10, -4 }, { 8574, 10, -4 }, { 17645, 10, -4 }, { 9869, 10, -4 }, { 7441, 10, -4 }, { -12292, 10, -4 }, { -614, 10, -3 }, { 19133, 10, -4 }, { -14728, 10, -4 }, { -22627, 10, -4 }, { -13156, 10, -4 }, { 5235, 10, -4 }, { 3699, 10, -4 }, { 20377, 10, -4 }, { 16028, 10, -4 }, { -21813, 10, -4 }, { -5915, 10, -4 }, { -4424, 10, -4 }, { -18789, 10, -4 }, { -18301, 10, -4 }, { -2313, 10, -3 }, { 15798, 10, -4 }, { 27306, 10, -4 }, { 21089, 10, -4 }, { -5367, 10, -4 }, { -21759, 10, -4 }, { 1476, 10, -4 }, { 18569, 10, -4 }, { 17639, 10, -4 }, { 17478, 10, -4 }, { 27267, 10, -4 }, { 8679, 10, -4 }, { 15104, 10, -4 }, { 3368, 10, -3 }, { -21122, 10, -4 }, { 14235, 10, -4 }, { 28107, 10, -4 }, { 22134, 10, -4 }, { -15869, 10, -4 }, { -29819, 10, -4 }, { -28114, 10, -4 } }, z { { -10394, 10, -4 }, { -9955, 10, -4 }, { -121, 10, -3 }, { 8645, 10, -4 }, { -12174, 10, -4 }, { -4132, 10, -4 }, { 3283, 10, -4 }, { 8377, 10, -4 }, { 11578, 10, -4 }, { -132, 10, -3 }, { 1827, 10, -4 }, { -9788, 10, -4 }, { 825, 10, -4 }, { -8128, 10, -4 }, { 19425, 10, -4 }, { 14265, 10, -4 }, { 16749, 10, -4 }, { 13603, 10, -4 }, { 7187, 10, -4 }, { 19307, 10, -4 }, { -13045, 10, -4 }, { 1023, 10, -3 }, { 477, 10, -4 }, { -13014, 10, -4 }, { 2865, 10, -4 }, { -8016, 10, -4 }, { -11374, 10, -4 }, { -11685, 10, -4 }, { -24405, 10, -4 }, { 425, 10, -4 }, { 19468, 10, -4 }, { -17517, 10, -4 }, { -13608, 10, -4 }, { -1822, 10, -3 }, { 21192, 10, -4 }, { 28908, 10, -4 }, { 22347, 10, -4 }, { 12281, 10, -4 }, { 26096, 10, -4 }, { 9543, 10, -4 }, { 22284, 10, -4 }, { 9124, 10, -4 }, { 17573, 10, -4 }, { 27675, 10, -4 }, { 22544, 10, -4 }, { -20489, 10, -4 }, { -16609, 10, -4 }, { 13597, 10, -4 }, { 19231, 10, -4 }, { 5262, 10, -4 }, { -23245, 10, -4 }, { -6741, 10, -4 }, { -6229, 10, -4 }, { 7569, 10, -4 }, { -20232, 10, -4 }, { -8983, 10, -4 }, { -13797, 10, -4 }, { -32894, 10, -4 }, { -23901, 10, -4 }, { -25725, 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 "009FDB9500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1026747, 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 { 45768, 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 { "10319926 262 12463026354992780750", "10498660 4 17676209078075240336", "11595378 159 14333132914672051794", "12011746 2 17967809457830361115", "12236239 1 18411694392349218021", "12422481 6 12175637187004278139", "12553582 1 17676781889358203201", "12788726 201 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{ -89, 10, -2 }, { -76, 10, -2 }, { 119, 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 { 1214522, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3064, 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 "2010.05.05" }, value ivec { 1, 3, 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 { "21", "1 -0.34", "10 0.34", "11 0.34", "13 0.14", "14 0.28", "19 -0.28", "2 -0.43", "20 0.14", "23 0.45", "24 0.06", "25 -0.14", "26 0.49", "27 0.06", "28 0.66", "29 0.06", "3 -0.68", "4 -0.57", "5 -0.57", "53 0.4", "54 0.15", "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 { 48, 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 { "9", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 8 11 15 16 rings", "6 13 19 21 24 25 26 rings", "6 7 8 9 10 12 14 rings", "6 9 10 13 17 19 20 rings" } } }, count { heavy-atom 29, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }