PC-Compounds ::= { { id { id cid 54690410 }, 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 }, element { f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 12, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 20, 10, 31, 11, 14, 8, 11, 23, 14, 17, 28, 8, 10, 12, 13, 10, 11, 14, 15, 24, 16, 25, 16, 26, 27, 18, 19, 20, 29, 21, 30, 22, 22, 32, 33 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -58113, 10, -4 }, { 8885, 10, -4 }, { 8808, 10, -4 }, { -11285, 10, -4 }, { 28456, 10, -4 }, { -13901, 10, -4 }, { 28975, 10, -4 }, { 35661, 10, -4 }, { 7635, 10, -4 }, { 14418, 10, -4 }, { 14887, 10, -4 }, { 36464, 10, -4 }, { 49445, 10, -4 }, { -6913, 10, -4 }, { 50241, 10, -4 }, { 56723, 10, -4 }, { -27921, 10, -4 }, { -36278, 10, -4 }, { -33375, 10, -4 }, { -50088, 10, -4 }, { -47184, 10, -4 }, { -55541, 10, -4 }, { 33559, 10, -4 }, { 31759, 10, -4 }, { 54575, 10, -4 }, { 55904, 10, -4 }, { 67427, 10, -4 }, { -8592, 10, -4 }, { -32794, 10, -4 }, { -26976, 10, -4 }, { -622, 10, -4 }, { -51432, 10, -4 }, { -66293, 10, -4 } }, y { { 9752, 10, -4 }, { -1658, 10, -3 }, { 28192, 10, -4 }, { 15762, 10, -4 }, { 16568, 10, -4 }, { -2494, 10, -4 }, { -604, 10, -3 }, { 4978, 10, -4 }, { 6093, 10, -4 }, { -5154, 10, -4 }, { 17887, 10, -4 }, { -17503, 10, -4 }, { 4661, 10, -4 }, { 7095, 10, -4 }, { -17865, 10, -4 }, { -6795, 10, -4 }, { -4477, 10, -4 }, { 3774, 10, -4 }, { -14677, 10, -4 }, { 1824, 10, -4 }, { -16625, 10, -4 }, { -8377, 10, -4 }, { 24423, 10, -4 }, { -2634, 10, -3 }, { 13259, 10, -4 }, { -26811, 10, -4 }, { -71, 10, -2 }, { -8896, 10, -4 }, { 11865, 10, -4 }, { -21177, 10, -4 }, { -15118, 10, -4 }, { -24565, 10, -4 }, { -9891, 10, -4 } }, z { { -10926, 10, -4 }, { -10149, 10, -4 }, { 7069, 10, -4 }, { -11363, 10, -4 }, { 6114, 10, -4 }, { 3283, 10, -4 }, { -2495, 10, -4 }, { 2943, 10, -4 }, { -1648, 10, -4 }, { -4762, 10, -4 }, { 419, 10, -3 }, { -5566, 10, -4 }, { 5291, 10, -4 }, { -387, 10, -3 }, { -3238, 10, -4 }, { 2185, 10, -4 }, { 3553, 10, -4 }, { -3974, 10, -4 }, { 11352, 10, -4 }, { -3705, 10, -4 }, { 11623, 10, -4 }, { 4093, 10, -4 }, { 10052, 10, -4 }, { -9809, 10, -4 }, { 952, 10, -3 }, { -5668, 10, -4 }, { 3985, 10, -4 }, { 9158, 10, -4 }, { -10237, 10, -4 }, { 17265, 10, -4 }, { -11514, 10, -4 }, { 17696, 10, -4 }, { 4301, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342826A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 667191, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40624, 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 18338505435817879864", "10688039 33 18335985294151803404", "10835480 77 18335977644619948421", "11045977 3 18408041831490243187", "11128504 68 15068627101620287446", "11545043 162 17967536809195950059", "11796584 16 17822009804760698778", "12011746 2 18413111654215838342", "12516196 113 18343019990814772880", "13402501 40 18335422361246200579", "13544592 145 18261110785867231515", "13544653 18 18412550898494703021", "13685833 64 18334019414953776275", "14252887 29 17918001546858951214", "14341114 176 18342464758880665819", "14386348 63 18334577940579082003", "14790565 3 17473545132656274860", "14848160 23 18408604759921472235", "15788980 27 18410574002616423423", "17349148 13 17346886667118013355", "17844677 252 17894636976144989805", "1813 80 17385442150152311516", "18222031 100 17989211421637043446", "18785283 64 18193553596107247936", "19141452 34 18342457079690611311", "200 152 17918270944297831049", "20028762 73 17917709144943004759", "20374829 77 18040715865917303011", "20645477 70 18342739615313013654", "21033648 29 18272072899474208857", "21033650 10 16662344879486951606", "21065198 57 18337674225884854257", "21065201 7 17821723979440552827", "21267235 1 18271812281623493862", "21279426 13 18190458264510354367", "21623969 137 18343021090775105374", "21682296 61 17916032261262092542", "2215653 11 18408597055177066951", "23402539 116 17603583028146885807", "23557571 272 18114177484659110676", "23559900 14 18334008415363234809", "239999 70 18333452058527296522", "26918003 58 18412545418453991699", "3004659 81 17968098608161562514", "314194 84 18201716249803124382", "3421961 26 18341613754509438648", "4015057 19 18270108150032103409", "4073 2 18187088377182357363", "4214541 1 18333450946014644153", "4340502 62 12967129402603273132", "465052 167 18341899589025576110", "5104073 3 18199744748809359786", "5283173 99 18189048703436063797", "542803 24 14707208812102645215", "59755656 215 17968089799104679643", "636775 8 18267879294451588030", "7495541 125 18260551155775992828", "8863177 126 18117290344133343499", "9709674 26 18117564144272150963" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41791, 10, -2 }, { 1356, 10, -2 }, { 207, 10, -2 }, { 97, 10, -2 }, { 616, 10, -2 }, { 52, 10, -2 }, { -1, 10, -2 }, { -472, 10, -2 }, { -75, 10, -2 }, { -88, 10, -2 }, { -21, 10, -2 }, { 56, 10, -2 }, { -5, 10, -2 }, { 179, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 92463, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2234, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 2, 8, 7, 12, 15, 21, 16, 22, 14, 17, 5, 4, 3, 9, 18, 6, 11, 13, 19, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "33", "1 -0.19", "10 0.05", "11 0.62", "12 -0.15", "13 -0.15", "14 0.62", "15 -0.15", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.19", "21 -0.15", "22 -0.15", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.45", "32 0.15", "33 0.15", "4 -0.57", "5 -0.55", "6 -0.55", "7 0.03", "8 0.12", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 17 18 19 20 21 22 rings", "6 5 7 8 9 10 11 rings", "6 7 8 12 13 15 16 rings" } } }, count { heavy-atom 22, 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 36 } } }