PC-Compounds ::= { { id { id cid 5754 }, 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 }, element { 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 26, 26 }, aid2 { 10, 49, 13, 52, 22, 26, 56, 25, 7, 10, 11, 17, 8, 14, 27, 9, 16, 28, 12, 13, 29, 15, 22, 13, 30, 31, 18, 20, 21, 32, 15, 33, 34, 35, 36, 19, 37, 38, 39, 40, 41, 19, 24, 42, 43, 23, 44, 45, 46, 47, 48, 26, 25, 50, 51, 25, 53, 54, 55 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 11, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 14, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 16, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 13, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 6, bottom 15, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 20, bottom 18, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 9, below 32, 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 }, conformers { { x { { 31144, 10, -4 }, { -229, 10, -3 }, { 43267, 10, -4 }, { 67987, 10, -4 }, { -64227, 10, -4 }, { 18917, 10, -4 }, { 9976, 10, -4 }, { -4048, 10, -4 }, { -11203, 10, -4 }, { 32007, 10, -4 }, { 12023, 10, -4 }, { -26188, 10, -4 }, { -2481, 10, -4 }, { 18852, 10, -4 }, { 33025, 10, -4 }, { -12196, 10, -4 }, { 21566, 10, -4 }, { -33459, 10, -4 }, { -26438, 10, -4 }, { -33005, 10, -4 }, { -27469, 10, -4 }, { 44119, 10, -4 }, { -48187, 10, -4 }, { -45569, 10, -4 }, { -53417, 10, -4 }, { 57297, 10, -4 }, { 8473, 10, -4 }, { -3282, 10, -4 }, { -11826, 10, -4 }, { 11651, 10, -4 }, { 17893, 10, -4 }, { -6965, 10, -4 }, { 15866, 10, -4 }, { 18513, 10, -4 }, { 39799, 10, -4 }, { 36327, 10, -4 }, { -7411, 10, -4 }, { -12414, 10, -4 }, { 25932, 10, -4 }, { 12472, 10, -4 }, { 28417, 10, -4 }, { -26306, 10, -4 }, { -31861, 10, -4 }, { -30152, 10, -4 }, { -2947, 10, -3 }, { -20849, 10, -4 }, { -25197, 10, -4 }, { -37681, 10, -4 }, { 38725, 10, -4 }, { -5224, 10, -3 }, { -51788, 10, -4 }, { 2825, 10, -4 }, { -50341, 10, -4 }, { 57358, 10, -4 }, { 58942, 10, -4 }, { 68615, 10, -4 } }, y { { -2859, 10, -4 }, { 21443, 10, -4 }, { 16729, 10, -4 }, { 5839, 10, -4 }, { -344, 10, -4 }, { 1629, 10, -4 }, { -1077, 10, -3 }, { -9389, 10, -4 }, { 2887, 10, -4 }, { -3456, 10, -4 }, { 13572, 10, -4 }, { 4571, 10, -4 }, { 15819, 10, -4 }, { -22363, 10, -4 }, { -18232, 10, -4 }, { -22201, 10, -4 }, { 4723, 10, -4 }, { -8879, 10, -4 }, { -20894, 10, -4 }, { 15233, 10, -4 }, { 8977, 10, -4 }, { 4683, 10, -4 }, { 15076, 10, -4 }, { -1037, 10, -3 }, { 1333, 10, -4 }, { -2757, 10, -4 }, { -12116, 10, -4 }, { -7923, 10, -4 }, { 413, 10, -4 }, { 11932, 10, -4 }, { 22693, 10, -4 }, { 23364, 10, -4 }, { -31835, 10, -4 }, { -23707, 10, -4 }, { -19801, 10, -4 }, { -24726, 10, -4 }, { -30685, 10, -4 }, { -24588, 10, -4 }, { 14674, 10, -4 }, { 4542, 10, -4 }, { -2458, 10, -4 }, { -20002, 10, -4 }, { -30161, 10, -4 }, { 13502, 10, -4 }, { 25298, 10, -4 }, { 3299, 10, -4 }, { 19601, 10, -4 }, { 756, 10, -3 }, { -7647, 10, -4 }, { 22162, 10, -4 }, { 1797, 10, -3 }, { 29701, 10, -4 }, { -20073, 10, -4 }, { -10838, 10, -4 }, { -6856, 10, -4 }, { 12578, 10, -4 } }, z { { -19416, 10, -4 }, { 12399, 10, -4 }, { 603, 10, -4 }, { -4649, 10, -4 }, { -13444, 10, -4 }, { 1439, 10, -4 }, { -738, 10, -4 }, { 5376, 10, -4 }, { -1144, 10, -4 }, { -521, 10, -3 }, { -5469, 10, -4 }, { 3689, 10, -4 }, { -645, 10, -4 }, { 3713, 10, -4 }, { -778, 10, -4 }, { 2998, 10, -4 }, { 16434, 10, -4 }, { 2342, 10, -4 }, { 818, 10, -3 }, { -5375, 10, -4 }, { 18447, 10, -4 }, { -1739, 10, -4 }, { -4589, 10, -4 }, { -3282, 10, -4 }, { -7839, 10, -4 }, { -1305, 10, -4 }, { -11581, 10, -4 }, { 16194, 10, -4 }, { -11878, 10, -4 }, { -1631, 10, -3 }, { -3873, 10, -4 }, { -7206, 10, -4 }, { -893, 10, -4 }, { 14585, 10, -4 }, { 768, 10, -3 }, { -8968, 10, -4 }, { 8028, 10, -4 }, { -7717, 10, -4 }, { 17778, 10, -4 }, { 22478, 10, -4 }, { 21066, 10, -4 }, { 19112, 10, -4 }, { 5933, 10, -4 }, { -15848, 10, -4 }, { -2833, 10, -4 }, { 25058, 10, -4 }, { 19758, 10, -4 }, { 22197, 10, -4 }, { -23175, 10, -4 }, { -11896, 10, -4 }, { 5334, 10, -4 }, { 11999, 10, -4 }, { -4142, 10, -4 }, { -8657, 10, -4 }, { 8696, 10, -4 }, { 2335, 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 "0000167A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 850863, 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 { 60996, 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 { "10366900 7 17917991672175146074", "10498660 4 18408889524763672473", "10906281 52 18341347607985845683", "11315181 36 18130792282518495720", "12011746 2 18341891904727391439", "12236239 1 18060137604787030645", "12403814 3 17240481403427723823", "12516196 113 17775562044062305241", "12596602 18 13614524056371416254", "12788726 201 17988081067548850729", "13140716 1 18265349476001296808", "13224815 77 18343024371618182666", "14849402 71 10303228262883412618", "14931854 50 18411412878749210413", "15196674 1 18408604725572198827", "15238133 3 14273737309224184039", "15375358 24 18409450292905420890", "15788980 27 17095527309454736952", "1601671 61 18260265248113354012", "16945 1 18261122880046750585", "17349148 13 18410004429580546211", "18608769 82 18261959656616516491", "18681886 176 18337386153770032520", "19862831 5 18409730643049138363", "200 152 17917708003124163943", "20511986 3 18113885079285796338", "20645477 70 18130507435860751606", "21029758 11 18343300379565872769", "21267235 1 18337964470652351643", "21285901 2 17968650511269078327", "21857420 4 12342185328057798381", "221357 26 18341603807813301061", "22393880 68 18413101771327272199", "23402539 116 18409728474217079222", "23559900 14 18340200890230348120", "23569914 152 17049928088149316461", "2871803 45 18411138013479345358", "3004659 81 18187925019821925458", "335352 9 18335420187923670678", "34797466 226 17703794742473936260", "34934 24 18333730204303173866", "350125 39 18336554919000698507", "3545911 37 18408041818700104899", "3633792 109 18264201422821744903", "465052 167 11167937000249878013", "484989 97 18193835071553554375", "5104073 3 18334017155252301027", "5283173 99 18337104575445464629", "59755656 215 18335706001593323438", "59755656 520 18113329825560919743", "9709674 26 18341059514554586038" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50572, 10, -2 }, { 1237, 10, -2 }, { 214, 10, -2 }, { 119, 10, -2 }, { 259, 10, -2 }, { 54, 10, -2 }, { -2, 10, -1 }, { -182, 10, -2 }, { 407, 10, -2 }, { -35, 10, -2 }, { -31, 10, -2 }, { -33, 10, -2 }, { -22, 10, -2 }, { 2, 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 { 1088966, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2745, 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, 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 { "19", "1 -0.68", "10 0.34", "12 0.14", "13 0.28", "18 -0.28", "19 0.14", "2 -0.68", "22 0.45", "23 0.06", "24 -0.14", "25 0.49", "26 0.34", "3 -0.57", "4 -0.68", "49 0.4", "5 -0.57", "52 0.4", "53 0.15", "56 0.4" } }, { 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 { 38, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "5 6 7 10 14 15 rings", "6 12 18 20 23 24 25 rings", "6 6 7 8 9 11 13 rings", "6 8 9 12 16 18 19 rings" } } }, count { heavy-atom 26, 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 15 } } }