PC-Compounds ::= { { id { id cid 24671651 }, 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 }, element { cl, s, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 17, 16, 20, 29, 30, 8, 9, 12, 10, 11, 13, 12, 21, 16, 21, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 14, 17, 18, 15, 16, 19, 20, 22, 23, 39, 25, 26, 40, 41, 24, 42, 24, 43, 44, 27, 45, 28, 46, 29, 47, 29, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -37887, 10, -4 }, { 47515, 10, -4 }, { 20475, 10, -4 }, { 1888, 10, -4 }, { -25826, 10, -4 }, { 3852, 10, -4 }, { 25221, 10, -4 }, { -5304, 10, -4 }, { -3625, 10, -4 }, { -19898, 10, -4 }, { -18152, 10, -4 }, { 9834, 10, -4 }, { -3978, 10, -3 }, { 23742, 10, -4 }, { 32736, 10, -4 }, { 30667, 10, -4 }, { -46456, 10, -4 }, { -47014, 10, -4 }, { 29571, 10, -4 }, { 45895, 10, -4 }, { 11826, 10, -4 }, { -60367, 10, -4 }, { -60926, 10, -4 }, { -67603, 10, -4 }, { 27023, 10, -4 }, { 29059, 10, -4 }, { 23962, 10, -4 }, { 25999, 10, -4 }, { 23452, 10, -4 }, { 2012, 10, -3 }, { -4865, 10, -4 }, { -661, 10, -4 }, { 2254, 10, -4 }, { -3251, 10, -4 }, { -25464, 10, -4 }, { -20534, 10, -4 }, { -18524, 10, -4 }, { -22509, 10, -4 }, { -41999, 10, -4 }, { 54717, 10, -4 }, { 6777, 10, -4 }, { -65723, 10, -4 }, { -66561, 10, -4 }, { -78434, 10, -4 }, { 27376, 10, -4 }, { 31002, 10, -4 }, { 2198, 10, -3 }, { 25762, 10, -4 }, { 17601, 10, -4 }, { 29931, 10, -4 }, { 12247, 10, -4 } }, y { { -24014, 10, -4 }, { 2736, 10, -3 }, { -48132, 10, -4 }, { 6822, 10, -4 }, { 2692, 10, -4 }, { 30266, 10, -4 }, { 41674, 10, -4 }, { 2526, 10, -4 }, { 1207, 10, -4 }, { 7088, 10, -4 }, { 5723, 10, -4 }, { 18232, 10, -4 }, { 177, 10, -3 }, { 1738, 10, -3 }, { 6357, 10, -4 }, { 29416, 10, -4 }, { -9986, 10, -4 }, { 12912, 10, -4 }, { -7687, 10, -4 }, { 10361, 10, -4 }, { 41127, 10, -4 }, { -10599, 10, -4 }, { 12298, 10, -4 }, { 542, 10, -4 }, { -13633, 10, -4 }, { -15332, 10, -4 }, { -27223, 10, -4 }, { -28923, 10, -4 }, { -34868, 10, -4 }, { -55355, 10, -4 }, { -8413, 10, -4 }, { 6544, 10, -4 }, { 4245, 10, -4 }, { -9741, 10, -4 }, { 2958, 10, -4 }, { 18019, 10, -4 }, { 16506, 10, -4 }, { 57, 10, -3 }, { 22183, 10, -4 }, { 4205, 10, -4 }, { 50666, 10, -4 }, { -19684, 10, -4 }, { 20977, 10, -4 }, { 67, 10, -4 }, { -7816, 10, -4 }, { -10836, 10, -4 }, { -31797, 10, -4 }, { -34266, 10, -4 }, { -65733, 10, -4 }, { -55497, 10, -4 }, { -51617, 10, -4 } }, z { { -7859, 10, -4 }, { 803, 10, -4 }, { 3798, 10, -4 }, { -1609, 10, -4 }, { 168, 10, -4 }, { -3026, 10, -4 }, { -2011, 10, -4 }, { -13634, 10, -4 }, { 10726, 10, -4 }, { -12592, 10, -4 }, { 12355, 10, -4 }, { -1723, 10, -4 }, { 883, 10, -4 }, { -508, 10, -4 }, { 981, 10, -4 }, { -737, 10, -4 }, { -2551, 10, -4 }, { 5137, 10, -4 }, { 1702, 10, -4 }, { 1814, 10, -4 }, { -3091, 10, -4 }, { -1731, 10, -4 }, { 5956, 10, -4 }, { 2522, 10, -4 }, { 14061, 10, -4 }, { -9953, 10, -4 }, { 14764, 10, -4 }, { -9251, 10, -4 }, { 3107, 10, -4 }, { -8501, 10, -4 }, { -14358, 10, -4 }, { -22715, 10, -4 }, { 19464, 10, -4 }, { 10186, 10, -4 }, { -21091, 10, -4 }, { -1326, 10, -3 }, { 14334, 10, -4 }, { 21, 10, -1 }, { 7792, 10, -4 }, { 2973, 10, -4 }, { -415, 10, -3 }, { -4371, 10, -4 }, { 9253, 10, -4 }, { 3156, 10, -4 }, { 23243, 10, -4 }, { -19664, 10, -4 }, { 24418, 10, -4 }, { -18687, 10, -4 }, { -6084, 10, -4 }, { -13369, 10, -4 }, { -15136, 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 "017875A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1227558, 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 { 50833, 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 { "10411042 1 18049724010339766370", "11135926 11 18410000048972581806", "11421498 54 18060707203635014264", "12107183 9 17910121214016163201", "12236239 1 17988646345327209369", "12553582 1 18267293236555346262", "13533116 47 18343582924263571315", "13583140 156 18265065785312013353", "1361 2 18410574023901388355", "13692114 37 17979624955379106059", "13785724 45 17910121217941780535", "14790565 3 18122626320942901261", "14863182 85 18408042927313403028", "15250474 111 18270949263442704343", "15400415 2 18267303312717518317", "15484559 13 18340214084923509862", "15664445 248 18341059523213073110", "15968369 153 16975889711319606590", "16728300 4 17461685487169811672", "16992752 21 17905897977170011574", "16993438 75 17829894591543388147", "17138139 8 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18408609162568951252", "70251023 43 18194975032681663994", "8272917 22 18411141359037673700", "86090 222 17241348901386667307", "9777508 108 17619344750811824528" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59731, 10, -2 }, { 1224, 10, -2 }, { 595, 10, -2 }, { 112, 10, -2 }, { 2258, 10, -2 }, { 544, 10, -2 }, { 8, 10, -2 }, { -207, 10, -2 }, { 104, 10, -2 }, { -897, 10, -2 }, { -87, 10, -2 }, { -14, 10, -2 }, { 5, 10, -1 }, { -77, 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 { 1298002, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3296, 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 "2012.02.08" }, value ivec { 1, 12, 10, 5, 11, 6, 4, 8, 2, 9, 7, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "10 0.37", "11 0.37", "12 0.41", "13 0.1", "15 -0.05", "16 0.3", "17 0.18", "18 -0.15", "19 0.05", "2 -0.08", "20 -0.11", "21 0.47", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.28", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.84", "6 -0.62", "7 -0.57", "8 0.37", "9 0.37" } }, { 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 { 52, 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 { "10", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 7 acceptor", "3 6 7 21 cation", "5 2 14 15 16 20 rings", "6 13 17 18 22 23 24 rings", "6 19 25 26 27 28 29 rings", "6 4 5 8 9 10 11 rings", "6 6 7 12 14 16 21 rings" } } }, count { heavy-atom 30, 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 1 } } }