PC-Compounds ::= { { id { id cid 126809 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 38 }, aid2 { 16, 17, 22, 26, 70, 31, 71, 31, 37, 72, 12, 15, 17, 16, 19, 47, 18, 53, 54, 22, 25, 55, 13, 16, 39, 14, 40, 41, 15, 42, 43, 44, 45, 18, 20, 46, 21, 22, 48, 23, 49, 50, 24, 51, 52, 27, 28, 29, 30, 26, 31, 56, 34, 57, 32, 58, 33, 59, 35, 60, 36, 61, 37, 62, 37, 63, 64, 65, 66, 38, 67, 38, 68, 69 }, order { double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 8, top 13, bottom 16, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 10, top 20, bottom 17, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 9, top 21, bottom 22, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 11, top 26, bottom 31, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 25, bottom 34, below 57, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 5537, 10, -4 }, { 29344, 10, -4 }, { -34513, 10, -4 }, { -55691, 10, -4 }, { -72402, 10, -4 }, { -62265, 10, -4 }, { 19809, 10, -4 }, { 25146, 10, -4 }, { -819, 10, -3 }, { 55496, 10, -4 }, { -38892, 10, -4 }, { 11511, 10, -4 }, { 8107, 10, -4 }, { 16593, 10, -4 }, { 29337, 10, -4 }, { 2852, 10, -4 }, { 3324, 10, -3 }, { 4759, 10, -3 }, { -18215, 10, -4 }, { 51436, 10, -4 }, { -19741, 10, -4 }, { -31363, 10, -4 }, { 42986, 10, -4 }, { -8935, 10, -4 }, { -51563, 10, -4 }, { -54527, 10, -4 }, { 31165, 10, -4 }, { 47018, 10, -4 }, { -10779, 10, -4 }, { 29, 10, -2 }, { -62282, 10, -4 }, { 23378, 10, -4 }, { 3923, 10, -3 }, { -43867, 10, -4 }, { -791, 10, -4 }, { 12889, 10, -4 }, { 2741, 10, -3 }, { 11042, 10, -4 }, { 11085, 10, -4 }, { -2546, 10, -4 }, { 11317, 10, -4 }, { 18489, 10, -4 }, { 11551, 10, -4 }, { 36572, 10, -4 }, { 33897, 10, -4 }, { 49819, 10, -4 }, { -9648, 10, -4 }, { -15413, 10, -4 }, { 50556, 10, -4 }, { 62021, 10, -4 }, { -2948, 10, -3 }, { -19854, 10, -4 }, { 53595, 10, -4 }, { 6542, 10, -3 }, { -3579, 10, -3 }, { -5127, 10, -3 }, { -64224, 10, -4 }, { 27942, 10, -4 }, { 56194, 10, -4 }, { -19942, 10, -4 }, { 4463, 10, -4 }, { 14186, 10, -4 }, { 42476, 10, -4 }, { -34246, 10, -4 }, { -42501, 10, -4 }, { -46713, 10, -4 }, { -222, 10, -3 }, { 22113, 10, -4 }, { 18827, 10, -4 }, { -57886, 10, -4 }, { -79423, 10, -4 }, { 24085, 10, -4 } }, y { { 8869, 10, -4 }, { -1964, 10, -4 }, { 13479, 10, -4 }, { -1507, 10, -4 }, { 937, 10, -3 }, { -10596, 10, -4 }, { -5625, 10, -4 }, { 18804, 10, -4 }, { 66, 10, -2 }, { 9143, 10, -4 }, { 3393, 10, -4 }, { 2013, 10, -3 }, { 34864, 10, -4 }, { 38929, 10, -4 }, { 30825, 10, -4 }, { 11271, 10, -4 }, { 8031, 10, -4 }, { 9093, 10, -4 }, { -1942, 10, -4 }, { -2655, 10, -4 }, { -15198, 10, -4 }, { 5772, 10, -4 }, { -3442, 10, -4 }, { -25154, 10, -4 }, { 9828, 10, -4 }, { 1131, 10, -3 }, { -10848, 10, -4 }, { 3231, 10, -4 }, { -34071, 10, -4 }, { -25437, 10, -4 }, { 1606, 10, -4 }, { -11582, 10, -4 }, { 2497, 10, -4 }, { 19347, 10, -4 }, { -43271, 10, -4 }, { -34637, 10, -4 }, { -4911, 10, -4 }, { -43554, 10, -4 }, { 17073, 10, -4 }, { 36759, 10, -4 }, { 40589, 10, -4 }, { 49691, 10, -4 }, { 36017, 10, -4 }, { 36186, 10, -4 }, { 28287, 10, -4 }, { 18333, 10, -4 }, { 9599, 10, -4 }, { -3873, 10, -4 }, { -12174, 10, -4 }, { -1921, 10, -4 }, { -19742, 10, -4 }, { -13491, 10, -4 }, { 17645, 10, -4 }, { 9407, 10, -4 }, { -3724, 10, -4 }, { 19719, 10, -4 }, { 16291, 10, -4 }, { -16183, 10, -4 }, { 9053, 10, -4 }, { -33925, 10, -4 }, { -1854, 10, -3 }, { -17378, 10, -4 }, { 7748, 10, -4 }, { 14114, 10, -4 }, { 29213, 10, -4 }, { 20725, 10, -4 }, { -50203, 10, -4 }, { -34841, 10, -4 }, { -50704, 10, -4 }, { -82, 10, -4 }, { 4023, 10, -4 }, { -425, 10, -4 } }, z { { -3702, 10, -4 }, { 2083, 10, -3 }, { 18184, 10, -4 }, { -26024, 10, -4 }, { 6702, 10, -4 }, { 3015, 10, -4 }, { -45596, 10, -4 }, { 11516, 10, -4 }, { 14962, 10, -4 }, { 225, 10, -2 }, { -2273, 10, -4 }, { 16481, 10, -4 }, { 14561, 10, -4 }, { 2539, 10, -4 }, { 4354, 10, -4 }, { 804, 10, -3 }, { 14767, 10, -4 }, { 1026, 10, -3 }, { 9015, 10, -4 }, { 1268, 10, -4 }, { 16562, 10, -4 }, { 914, 10, -3 }, { -11232, 10, -4 }, { 13116, 10, -4 }, { -4906, 10, -4 }, { -19864, 10, -4 }, { -11214, 10, -4 }, { -22799, 10, -4 }, { 2548, 10, -4 }, { 20494, 10, -4 }, { 2012, 10, -4 }, { -22762, 10, -4 }, { -34349, 10, -4 }, { -27216, 10, -4 }, { -639, 10, -4 }, { 17305, 10, -4 }, { -3433, 10, -3 }, { 6738, 10, -4 }, { 26992, 10, -4 }, { 12933, 10, -4 }, { 2335, 10, -3 }, { 2115, 10, -4 }, { -6752, 10, -4 }, { 10591, 10, -4 }, { -5255, 10, -4 }, { 4924, 10, -4 }, { 24561, 10, -4 }, { -1416, 10, -4 }, { 6695, 10, -4 }, { -1578, 10, -4 }, { 14282, 10, -4 }, { 27413, 10, -4 }, { 27798, 10, -4 }, { 20187, 10, -4 }, { -8828, 10, -4 }, { -167, 10, -4 }, { -21066, 10, -4 }, { -2331, 10, -4 }, { -22924, 10, -4 }, { -3293, 10, -4 }, { 28745, 10, -4 }, { -22684, 10, -4 }, { -43292, 10, -4 }, { -27293, 10, -4 }, { -22687, 10, -4 }, { -37706, 10, -4 }, { -8877, 10, -4 }, { 23034, 10, -4 }, { 4245, 10, -4 }, { -35389, 10, -4 }, { 10986, 10, -4 }, { -52616, 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 "0001EF5900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 86362, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 81261, 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 { "11578080 2 17970353839490906004", "1361 2 17346883346997517804", "13617811 41 18113342999074702685", "13636023 20 17916285191838642017", "13642711 20 18341889693246976471", "144659 39 16732984227778621071", "19315092 285 15123516865594431398", "20764821 26 18339940306417527498", "25223398 141 17750230473507133507", "3298306 158 18333726910179328707", "463206 1 16845285090186754141", "513532 50 18131631154013969434", "66674814 147 17346876736979591598", "6669772 16 18341603858514274875", "77296 10 16128384731285221353" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72101, 10, -2 }, { 1296, 10, -2 }, { 45, 10, -1 }, { 353, 10, -2 }, { 1902, 10, -2 }, { 371, 10, -2 }, { -426, 10, -2 }, { -588, 10, -2 }, { -444, 10, -2 }, { -109, 10, -2 }, { 212, 10, -2 }, { -294, 10, -2 }, { -72, 10, -2 }, { 192, 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 { 1516626, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4033, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 30, 49, 36, 12, 11, 7, 18, 24, 22, 15, 39, 37, 33, 3, 28, 5, 19, 51, 46, 27, 50, 6, 17, 23, 26, 9, 48, 4, 32, 34, 14, 20, 43, 40, 21, 31, 13, 2, 25, 38, 41, 44, 42, 47, 29, 16, 35, 45, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.57", "10 -0.99", "11 -0.73", "12 0.36", "15 0.3", "16 0.57", "17 0.57", "18 0.33", "19 0.36", "2 -0.57", "20 0.14", "21 0.14", "22 0.57", "23 -0.14", "24 -0.14", "25 0.36", "26 0.28", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.66", "32 -0.15", "33 -0.15", "35 -0.15", "36 -0.15", "37 0.08", "38 -0.15", "4 -0.68", "47 0.37", "5 -0.65", "53 0.36", "54 0.36", "55 0.37", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.53", "70 0.4", "71 0.5", "72 0.45", "8 -0.66", "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 { 15, 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 { "16", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 donor", "3 5 6 31 anion", "5 8 12 13 14 15 rings", "6 23 27 28 32 33 37 rings", "6 24 29 30 35 36 38 rings" } } }, count { heavy-atom 38, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }