PC-Compounds ::= { { id { id cid 51398092 }, 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 }, element { o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 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, 28, 29, 29, 29 }, aid2 { 11, 52, 14, 55, 23, 27, 28, 26, 28, 8, 11, 12, 18, 9, 15, 30, 10, 17, 31, 13, 14, 32, 16, 23, 14, 33, 34, 19, 21, 22, 35, 16, 36, 37, 38, 39, 20, 40, 41, 42, 43, 44, 20, 25, 45, 46, 24, 47, 48, 49, 50, 51, 27, 26, 53, 54, 26, 56, 57, 58, 29, 59, 60, 61 }, order { single, single, single, single, double, single, single, 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, single, double, 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 9, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 17, bottom 10, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 13, bottom 14, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, 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 2, top 12, bottom 10, below 35, 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, 61 }, conformers { { x { { 17848, 10, -4 }, { -13642, 10, -4 }, { 32349, 10, -4 }, { 57042, 10, -4 }, { -73269, 10, -4 }, { 72132, 10, -4 }, { 8618, 10, -4 }, { -762, 10, -4 }, { -10931, 10, -4 }, { -18507, 10, -4 }, { 20651, 10, -4 }, { 1925, 10, -4 }, { -3124, 10, -3 }, { -7916, 10, -4 }, { 8967, 10, -4 }, { 2278, 10, -3 }, { -20854, 10, -4 }, { 13132, 10, -4 }, { -39363, 10, -4 }, { -31576, 10, -4 }, { -40291, 10, -4 }, { -27755, 10, -4 }, { 33031, 10, -4 }, { -54384, 10, -4 }, { -52734, 10, -4 }, { -611, 10, -2 }, { 46241, 10, -4 }, { 69599, 10, -4 }, { 8001, 10, -3 }, { -6366, 10, -4 }, { -5128, 10, -4 }, { -2288, 10, -3 }, { 9451, 10, -4 }, { -3226, 10, -4 }, { -2291, 10, -4 }, { 5819, 10, -4 }, { 9533, 10, -4 }, { 26937, 10, -4 }, { 29282, 10, -4 }, { -15702, 10, -4 }, { -25652, 10, -4 }, { 19136, 10, -4 }, { 4406, 10, -4 }, { 1892, 10, -3 }, { -38128, 10, -4 }, { -27187, 10, -4 }, { -35845, 10, -4 }, { -4111, 10, -3 }, { -36548, 10, -4 }, { -2028, 10, -3 }, { -24062, 10, -4 }, { 24858, 10, -4 }, { -60246, 10, -4 }, { -54386, 10, -4 }, { -6404, 10, -4 }, { -57995, 10, -4 }, { 47059, 10, -4 }, { 46791, 10, -4 }, { 78916, 10, -4 }, { 89954, 10, -4 }, { 7905, 10, -3 } }, y { { 805, 10, -4 }, { -26768, 10, -4 }, { -16264, 10, -4 }, { -6241, 10, -4 }, { -1589, 10, -4 }, { 102, 10, -2 }, { -249, 10, -4 }, { 12031, 10, -4 }, { 11043, 10, -4 }, { -2526, 10, -4 }, { 3271, 10, -4 }, { -13749, 10, -4 }, { -4169, 10, -4 }, { -13797, 10, -4 }, { 23949, 10, -4 }, { 18241, 10, -4 }, { 22803, 10, -4 }, { -823, 10, -4 }, { 8889, 10, -4 }, { 21667, 10, -4 }, { -15628, 10, -4 }, { -763, 10, -3 }, { -4711, 10, -4 }, { -15879, 10, -4 }, { 9587, 10, -4 }, { -2579, 10, -4 }, { 2254, 10, -4 }, { -1029, 10, -4 }, { -11109, 10, -4 }, { 13819, 10, -4 }, { 11946, 10, -4 }, { -2519, 10, -4 }, { -21489, 10, -4 }, { -17504, 10, -4 }, { -12543, 10, -4 }, { 30801, 10, -4 }, { 29863, 10, -4 }, { 23264, 10, -4 }, { 20493, 10, -4 }, { 32395, 10, -4 }, { 23121, 10, -4 }, { -9695, 10, -4 }, { -1285, 10, -4 }, { 7963, 10, -4 }, { 3044, 10, -3 }, { 22011, 10, -4 }, { -25437, 10, -4 }, { -14655, 10, -4 }, { -6934, 10, -4 }, { -923, 10, -4 }, { -17889, 10, -4 }, { 4835, 10, -4 }, { -23512, 10, -4 }, { -18334, 10, -4 }, { -33176, 10, -4 }, { 19077, 10, -4 }, { 11101, 10, -4 }, { 5007, 10, -4 }, { -13728, 10, -4 }, { -6814, 10, -4 }, { -1999, 10, -3 } }, z { { 16341, 10, -4 }, { 9249, 10, -4 }, { -4451, 10, -4 }, { -1041, 10, -4 }, { 1569, 10, -4 }, { 4939, 10, -4 }, { -6554, 10, -4 }, { -4707, 10, -4 }, { 6991, 10, -4 }, { 7884, 10, -4 }, { 2643, 10, -4 }, { -3321, 10, -4 }, { -1604, 10, -4 }, { 833, 10, -3 }, { -2788, 10, -4 }, { 539, 10, -4 }, { 7266, 10, -4 }, { -2143, 10, -3 }, { -1738, 10, -4 }, { -3422, 10, -4 }, { 3997, 10, -4 }, { -16208, 10, -4 }, { -28, 10, -3 }, { -1754, 10, -4 }, { -556, 10, -4 }, { 152, 10, -4 }, { 2199, 10, -4 }, { 791, 10, -4 }, { -3037, 10, -4 }, { -13933, 10, -4 }, { 16288, 10, -4 }, { 18012, 10, -4 }, { -1439, 10, -4 }, { -12226, 10, -4 }, { 17648, 10, -4 }, { 5138, 10, -4 }, { -12007, 10, -4 }, { 9346, 10, -4 }, { -7979, 10, -4 }, { 6149, 10, -4 }, { 17145, 10, -4 }, { -23647, 10, -4 }, { -2806, 10, -3 }, { -2444, 10, -3 }, { -2709, 10, -4 }, { -13451, 10, -4 }, { 2056, 10, -4 }, { 14911, 10, -4 }, { -22727, 10, -4 }, { -2046, 10, -3 }, { -17126, 10, -4 }, { 21738, 10, -4 }, { 3486, 10, -4 }, { -1242, 10, -3 }, { 1029, 10, -3 }, { -55, 10, -3 }, { -4143, 10, -4 }, { 12784, 10, -4 }, { -1359, 10, -3 }, { -152, 10, -3 }, { 3257, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "031045CC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 979645, 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 { 55997, 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 { "10 15 18201145638566777936", "10076449 9 17385443228384041214", "10165383 225 10809341140017009629", "10906281 52 18269577020832066556", "11315181 36 17894918446810564368", "11524674 6 16200429182464592278", "11578080 2 14332028979196111609", "12011746 2 18411698777384044784", "12107698 1 18341611533784447501", "12166972 35 17822012042301542413", "12236239 1 17603864472990143192", "12516196 113 18411698786174640896", "12788726 201 18341045203465067521", "13288520 33 18410011039894073189", "13533116 47 18335130948274499130", "14251764 18 18333448742332450450", "15183329 4 18259984856085723490", "15849732 13 17894349981718332158", "16087824 20 18338517414619779213", "17349148 13 18407759248337883261", "17492 89 17975978979527980379", "18608769 82 18409168848431708227", "18681886 176 18409441522809127585", "21033648 29 17489289863675405257", "21236236 1 18412826854813127648", "21267235 1 18409171021642552553", "22224240 67 16343980312775523254", "23402539 116 18412541028986898127", "23559900 14 18339636866624955592", "3004659 81 18187080680479792696", "335352 9 18408602578684299271", "3383291 50 18334295413415220490", "34797466 226 17275389820227376668", "350125 39 18342175587539273600", "4073 2 18114748239327718482", "484989 97 17969788677988276611", "5104073 3 18129942252302537130", "59755656 215 18411420592057371110", "59755656 520 18040430023159955555", "6138700 20 18408604751294367531", "6328613 192 18041566939778790188" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56159, 10, -2 }, { 1638, 10, -2 }, { 216, 10, -2 }, { 11, 10, -1 }, { 1888, 10, -2 }, { 41, 10, -2 }, { -31, 10, -2 }, { -362, 10, -2 }, { 38, 10, -2 }, { -108, 10, -2 }, { 22, 10, -2 }, { 0, 10, 0 }, { -13, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1200158, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3071, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 15, 7, 38, 9, 36, 4, 12, 34, 30, 11, 26, 37, 19, 28, 3, 29, 20, 32, 17, 10, 5, 8, 25, 35, 24, 33, 13, 14, 6, 18, 16, 2, 21, 27, 31, 23 } } } } }, 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 -0.68", "11 0.34", "13 0.14", "14 0.28", "19 -0.28", "2 -0.68", "20 0.14", "23 0.45", "24 0.06", "25 -0.14", "26 0.49", "27 0.34", "28 0.66", "29 0.06", "3 -0.57", "4 -0.43", "5 -0.57", "52 0.4", "55 0.4", "56 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 { 58, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 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 } } }