PC-Compounds ::= { { id { id cid 46247594 }, 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, 61, 62, 63 }, element { o, o, o, o, o, o, n, n, n, n, c, c, c, c, 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 }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 30, 30, 31, 31, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 37 }, aid2 { 14, 16, 33, 36, 37, 10, 10, 11, 13, 14, 14, 15, 16, 33, 34, 58, 32, 12, 19, 16, 20, 18, 38, 39, 17, 40, 41, 23, 24, 25, 26, 21, 42, 22, 43, 22, 44, 45, 28, 46, 29, 47, 30, 48, 31, 49, 28, 29, 33, 50, 51, 32, 52, 32, 53, 35, 54, 55, 36, 56, 57, 59, 60, 61, 62, 63 }, order { double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, 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, 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, 61, 62, 63 }, conformers { { x { { 14153, 10, -4 }, { 23947, 10, -4 }, { -54358, 10, -4 }, { -57303, 10, -4 }, { 10399, 10, -4 }, { -8693, 10, -4 }, { 29231, 10, -4 }, { 18583, 10, -4 }, { -47686, 10, -4 }, { 379, 10, -3 }, { 36332, 10, -4 }, { 34528, 10, -4 }, { 31393, 10, -4 }, { 20229, 10, -4 }, { 904, 10, -3 }, { 2529, 10, -3 }, { -5161, 10, -4 }, { 24141, 10, -4 }, { 4527, 10, -3 }, { 41437, 10, -4 }, { 52155, 10, -4 }, { 50239, 10, -4 }, { -14084, 10, -4 }, { -9432, 10, -4 }, { 31274, 10, -4 }, { 10264, 10, -4 }, { -3155, 10, -3 }, { -27278, 10, -4 }, { -22627, 10, -4 }, { 24532, 10, -4 }, { 3521, 10, -4 }, { 10654, 10, -4 }, { -45304, 10, -4 }, { -60748, 10, -4 }, { -6371, 10, -3 }, { -53862, 10, -4 }, { -48605, 10, -4 }, { 42152, 10, -4 }, { 27724, 10, -4 }, { 10686, 10, -4 }, { 10842, 10, -4 }, { 47674, 10, -4 }, { 40087, 10, -4 }, { 59095, 10, -4 }, { 55599, 10, -4 }, { -10902, 10, -4 }, { -2688, 10, -4 }, { 42053, 10, -4 }, { 4512, 10, -4 }, { -3406, 10, -3 }, { -25612, 10, -4 }, { 30409, 10, -4 }, { -7295, 10, -4 }, { -61062, 10, -4 }, { -68338, 10, -4 }, { -63569, 10, -4 }, { -73889, 10, -4 }, { -39946, 10, -4 }, { -54312, 10, -4 }, { -43632, 10, -4 }, { -38284, 10, -4 }, { -49272, 10, -4 }, { -51691, 10, -4 } }, y { { 14785, 10, -4 }, { 37983, 10, -4 }, { 24084, 10, -4 }, { -29495, 10, -4 }, { -62514, 10, -4 }, { -51816, 10, -4 }, { 5568, 10, -4 }, { 26422, 10, -4 }, { 1182, 10, -3 }, { -52248, 10, -4 }, { 6407, 10, -4 }, { 17444, 10, -4 }, { -6065, 10, -4 }, { 15513, 10, -4 }, { 36763, 10, -4 }, { 28214, 10, -4 }, { 32467, 10, -4 }, { -18207, 10, -4 }, { -3627, 10, -4 }, { 18483, 10, -4 }, { -2612, 10, -4 }, { 8443, 10, -4 }, { 31877, 10, -4 }, { 29068, 10, -4 }, { -29734, 10, -4 }, { -17958, 10, -4 }, { 24487, 10, -4 }, { 27888, 10, -4 }, { 25079, 10, -4 }, { -41012, 10, -4 }, { -29236, 10, -4 }, { -40763, 10, -4 }, { 20319, 10, -4 }, { 6633, 10, -4 }, { -6632, 10, -4 }, { -17606, 10, -4 }, { -40221, 10, -4 }, { -775, 10, -3 }, { -3988, 10, -4 }, { 39047, 10, -4 }, { 46096, 10, -4 }, { -12266, 10, -4 }, { 27047, 10, -4 }, { -10427, 10, -4 }, { 9263, 10, -4 }, { 34482, 10, -4 }, { 29606, 10, -4 }, { -30231, 10, -4 }, { -9113, 10, -4 }, { 27448, 10, -4 }, { 22843, 10, -4 }, { -49834, 10, -4 }, { -28685, 10, -4 }, { 5462, 10, -4 }, { 14013, 10, -4 }, { -5352, 10, -4 }, { -9869, 10, -4 }, { 8468, 10, -4 }, { -19421, 10, -4 }, { -14737, 10, -4 }, { -37781, 10, -4 }, { -42506, 10, -4 }, { -49054, 10, -4 } }, z { { -24758, 10, -4 }, { 14316, 10, -4 }, { -7985, 10, -4 }, { 3884, 10, -4 }, { 3637, 10, -4 }, { 1921, 10, -4 }, { -981, 10, -3 }, { -52, 10, -2 }, { 10528, 10, -4 }, { 742, 10, -4 }, { 2525, 10, -4 }, { 10875, 10, -4 }, { -18413, 10, -4 }, { -14015, 10, -4 }, { -9123, 10, -4 }, { 6982, 10, -4 }, { -6823, 10, -4 }, { -13373, 10, -4 }, { 6674, 10, -4 }, { 23051, 10, -4 }, { 18792, 10, -4 }, { 26981, 10, -4 }, { -17529, 10, -4 }, { 6014, 10, -4 }, { -10083, 10, -4 }, { -1198, 10, -3 }, { -2561, 10, -4 }, { -15398, 10, -4 }, { 8144, 10, -4 }, { -5406, 10, -4 }, { -7303, 10, -4 }, { -4016, 10, -4 }, { -335, 10, -4 }, { 139, 10, -2 }, { 7029, 10, -4 }, { 10876, 10, -4 }, { 724, 10, -3 }, { -19705, 10, -4 }, { -28544, 10, -4 }, { -19729, 10, -4 }, { -3663, 10, -4 }, { 648, 10, -4 }, { 29606, 10, -4 }, { 21752, 10, -4 }, { 36389, 10, -4 }, { -27588, 10, -4 }, { 14508, 10, -4 }, { -11345, 10, -4 }, { -14553, 10, -4 }, { -2388, 10, -3 }, { 18344, 10, -4 }, { -2998, 10, -4 }, { -6358, 10, -4 }, { 24785, 10, -4 }, { 1109, 10, -3 }, { -387, 10, -3 }, { 9529, 10, -4 }, { 16161, 10, -4 }, { 21678, 10, -4 }, { 8194, 10, -4 }, { 4542, 10, -4 }, { 17921, 10, -4 }, { 1585, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C1AEAA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1032039, 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 { 61006, 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 { "10074138 170 17763975421506014712", "10675989 125 14810231295263739867", "10794284 68 17829894592487607008", "11285246 1 17105682149767550107", "12422481 6 18341331175715316945", "12758862 65 17701543905081299846", "12977781 61 17685754849202706892", "13561361 72 18410293644352243795", "14705955 166 16259752357995359610", "15320291 9 17331681761695020055", "15320467 1 18050020080010903287", "15326923 133 18199753539964797143", "15444296 8 16154254023340398325", "15475509 84 17689411090927034600", "17909252 39 17906176152856652954", "19315092 285 17628338394923055953", "19611394 137 17042871401734306394", "20764821 26 18190764062076733687", "20775438 99 17975662062855151197", "20775530 9 17618800058400466005", "21133410 58 17759230088372109575", "23572383 38 18336259034208762709", "24941158 1 16486155931979695598", "3044373 233 18122638158331646969", "325973 47 16467280977397999279", "3552219 110 12822181773194287084", "437795 96 18408601449245427019", "4616759 239 15816759720076426554", "463206 1 16899336737989045290", "50080093 196 18127122198884647703", "50150288 127 15541141278658705097", "50742298 180 17898291860328565435", "57527306 92 15823839101684826100", "59444896 2 17533785064577004348", "6176135 31 18411145762085703075", "6371009 1 17979910833373008863", "86090 222 18340212894653092208" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7063, 10, -1 }, { 1267, 10, -2 }, { 815, 10, -2 }, { 202, 10, -2 }, { 1846, 10, -2 }, { 1206, 10, -2 }, { 27, 10, -2 }, { 97, 10, -2 }, { 758, 10, -2 }, { 12, 10, -1 }, { -56, 10, -2 }, { -208, 10, -2 }, { -118, 10, -2 }, { 333, 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 { 1525964, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3853, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 32, 67, 96, 76, 58, 93, 60, 10, 79, 55, 102, 90, 43, 45, 29, 88, 62, 98, 42, 27, 97, 71, 68, 77, 92, 74, 20, 19, 31, 49, 17, 104, 91, 57, 100, 44, 51, 64, 46, 85, 84, 36, 82, 75, 95, 73, 48, 3, 89, 25, 47, 70, 69, 40, 87, 41, 12, 53, 86, 23, 4, 52, 8, 37, 39, 28, 66, 59, 61, 16, 54, 24, 65, 50, 72, 21, 33, 6, 81, 103, 83, 22, 13, 30, 35, 99, 5, 94, 18, 34, 14, 80, 26, 56, 101, 11, 15, 7, 63, 78, 9, 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 { "49", "1 -0.57", "10 0.91", "11 0.12", "12 0.09", "13 0.44", "14 0.69", "15 0.44", "16 0.54", "17 -0.14", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.13", "33 0.54", "34 0.3", "36 0.28", "37 0.28", "4 -0.56", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.52", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "58 0.37", "6 -0.52", "7 -0.48", "8 -0.42", "9 -0.73" } }, { 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 { 11, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 9 donor", "6 11 12 19 20 21 22 rings", "6 17 23 24 27 28 29 rings", "6 18 25 26 30 31 32 rings", "6 7 8 11 12 14 16 rings" } } }, count { heavy-atom 37, 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 2 } } }