PC-Compounds ::= { { id { id cid 62329385 }, 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 }, element { o, o, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21 }, aid2 { 6, 9, 15, 8, 15, 30, 18, 19, 18, 21, 37, 7, 22, 23, 16, 24, 25, 10, 11, 12, 13, 12, 26, 13, 27, 28, 29, 15, 17, 19, 31, 32, 33, 20, 34, 20, 35, 36, 38, 39, 40 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -51452, 10, -4 }, { 10704, 10, -4 }, { 3746, 10, -4 }, { 44294, 10, -4 }, { 66659, 10, -4 }, { -59099, 10, -4 }, { -72515, 10, -4 }, { -10138, 10, -4 }, { -37905, 10, -4 }, { -16254, 10, -4 }, { -17907, 10, -4 }, { -30136, 10, -4 }, { -3179, 10, -3 }, { 27284, 10, -4 }, { 13088, 10, -4 }, { -81172, 10, -4 }, { 36696, 10, -4 }, { 53161, 10, -4 }, { 31551, 10, -4 }, { 49904, 10, -4 }, { 7128, 10, -3 }, { -54076, 10, -4 }, { -60603, 10, -4 }, { -70901, 10, -4 }, { -77761, 10, -4 }, { -10946, 10, -4 }, { -13269, 10, -4 }, { -34859, 10, -4 }, { -37442, 10, -4 }, { 7182, 10, -4 }, { -90759, 10, -4 }, { -76292, 10, -4 }, { -832, 10, -2 }, { 33924, 10, -4 }, { 24988, 10, -4 }, { 57296, 10, -4 }, { 72567, 10, -4 }, { 69742, 10, -4 }, { 66187, 10, -4 }, { 82006, 10, -4 } }, y { { -3075, 10, -4 }, { -21736, 10, -4 }, { 721, 10, -4 }, { 11218, 10, -4 }, { 7117, 10, -4 }, { 7451, 10, -4 }, { 1868, 10, -4 }, { -229, 10, -4 }, { -2141, 10, -4 }, { -12759, 10, -4 }, { 11343, 10, -4 }, { -13715, 10, -4 }, { 10389, 10, -4 }, { -5482, 10, -4 }, { -9708, 10, -4 }, { 12513, 10, -4 }, { -13705, 10, -4 }, { 2954, 10, -4 }, { 6773, 10, -4 }, { -948, 10, -3 }, { 19684, 10, -4 }, { 11648, 10, -4 }, { 15348, 10, -4 }, { -6403, 10, -4 }, { -2463, 10, -4 }, { -22167, 10, -4 }, { 21173, 10, -4 }, { -23497, 10, -4 }, { 19638, 10, -4 }, { 1026, 10, -3 }, { 8236, 10, -4 }, { 16669, 10, -4 }, { 2071, 10, -3 }, { -23406, 10, -4 }, { 1367, 10, -3 }, { -15851, 10, -4 }, { 1954, 10, -4 }, { 20519, 10, -4 }, { 28008, 10, -4 }, { 20724, 10, -4 } }, z { { 521, 10, -3 }, { 999, 10, -4 }, { 1446, 10, -4 }, { 359, 10, -3 }, { -3528, 10, -4 }, { -651, 10, -4 }, { -5143, 10, -4 }, { 2392, 10, -4 }, { 4284, 10, -4 }, { 2823, 10, -4 }, { 2909, 10, -4 }, { 3768, 10, -4 }, { 3854, 10, -4 }, { -441, 10, -4 }, { 823, 10, -4 }, { -11641, 10, -4 }, { -6535, 10, -4 }, { -2396, 10, -4 }, { 4414, 10, -4 }, { -757, 10, -3 }, { 1395, 10, -4 }, { -9465, 10, -4 }, { 68, 10, -2 }, { -12161, 10, -4 }, { 3458, 10, -4 }, { 2471, 10, -4 }, { 2646, 10, -4 }, { 4099, 10, -4 }, { 4511, 10, -4 }, { 789, 10, -4 }, { -14734, 10, -4 }, { -20515, 10, -4 }, { -4675, 10, -4 }, { -10568, 10, -4 }, { 961, 10, -3 }, { -12316, 10, -4 }, { -9955, 10, -4 }, { 12203, 10, -4 }, { -357, 10, -3 }, { -516, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03B7122900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 732349, 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 { 40595, 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 18040436620382183376", "10835480 77 18411420626295380905", "10968037 39 18342177774262695915", "11315181 36 18131636707970659393", "12236239 1 17131558258072981371", "125118 31 17676210177692831508", "12616971 3 15574721343340433574", "12838862 33 18338782490271325288", "13533116 47 17988925513785091306", "13668630 136 13398633852719106709", "14123256 10 18272088297148008501", "14729087 3 17676202460364184717", "15048467 5 18187082854096825527", "15183329 4 17917713483233428137", "15716309 27 8646765599941218961", "18335252 98 18341337777307339299", "195137 175 17846502492407878593", "20157964 124 18342178856388960174", "20281389 69 17894628132369379941", "20554085 129 17749380481808542248", "20645477 70 17846226488818537438", "21150785 3 16917348147322797021", "221357 26 17988925548366213776", "22224240 67 17895192224863197370", "23035841 295 12823291304574386565", "23081809 10 16917075412641684499", "23402655 69 17988929972715037862", "23559900 14 18342453785698388049", "246663 6 12607404408094569189", "300161 21 18114180834891778699", "3009799 131 18186519887364754141", "33532 11 10735882763522759508", "34797466 226 17632305570721083716", "3545911 37 18413393141987552656", "4073 2 18260554458558877778", "4325135 7 18131632283247204060", "465052 167 7853580102371324920", "5104073 3 18261963929243501466", "54039377 194 17631724003013109703" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 2083, 10, -2 }, { 168, 10, -2 }, { 8, 10, -1 }, { 1125, 10, -2 }, { 12, 10, -2 }, { -1, 10, -1 }, { -1049, 10, -2 }, { -541, 10, -2 }, { -134, 10, -2 }, { 0, 10, 0 }, { 47, 10, -2 }, { -3, 10, -2 }, { 112, 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 { 849784, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2279, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 22, 18, 24, 20, 19, 9, 3, 26, 25, 11, 16, 27, 6, 10, 23, 4, 30, 2, 17, 13, 14, 21, 12, 28, 15, 29, 5, 8, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 0.54", "17 -0.15", "18 0.41", "19 0.16", "2 -0.57", "20 -0.15", "21 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "4 -0.62", "5 -0.87", "6 0.28", "8 0.12", "9 0.08" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 3 donor", "1 5 donor", "3 4 5 18 cation", "6 4 14 17 18 19 20 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 21, 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 7 } } }