PC-Compounds ::= { { id { id cid 11234789 }, 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 { cl, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 14, 17, 17, 18, 19, 19, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 18, 12, 15, 16, 22, 28, 20, 13, 34, 35, 9, 12, 13, 15, 18, 11, 12, 19, 16, 21, 16, 15, 17, 23, 20, 25, 20, 22, 29, 24, 30, 24, 26, 31, 32, 27, 33, 27, 36, 37, 38, 39, 40 }, order { single, double, double, double, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, 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 { { -15635, 10, -4 }, { 5822, 10, -4 }, { -10628, 10, -4 }, { 26912, 10, -4 }, { 55454, 10, -4 }, { -43121, 10, -4 }, { 153, 10, -4 }, { 1792, 10, -4 }, { -12518, 10, -4 }, { 25114, 10, -4 }, { 30622, 10, -4 }, { 10527, 10, -4 }, { 711, 10, -3 }, { -32419, 10, -4 }, { -17937, 10, -4 }, { 21947, 10, -4 }, { -40925, 10, -4 }, { -20928, 10, -4 }, { 33492, 10, -4 }, { -35587, 10, -4 }, { 4453, 10, -3 }, { 47336, 10, -4 }, { -37649, 10, -4 }, { 52852, 10, -4 }, { -54662, 10, -4 }, { -51332, 10, -4 }, { -59829, 10, -4 }, { 6951, 10, -3 }, { 29377, 10, -4 }, { 49068, 10, -4 }, { -3124, 10, -3 }, { 63505, 10, -4 }, { -61498, 10, -4 }, { 5282, 10, -4 }, { -9826, 10, -4 }, { -55355, 10, -4 }, { -70481, 10, -4 }, { 74432, 10, -4 }, { 73109, 10, -4 }, { 72315, 10, -4 } }, y { { -29462, 10, -4 }, { 15773, 10, -4 }, { 17152, 10, -4 }, { -30717, 10, -4 }, { 23462, 10, -4 }, { -20147, 10, -4 }, { -29817, 10, -4 }, { -6695, 10, -4 }, { -469, 10, -3 }, { 3474, 10, -4 }, { -8631, 10, -4 }, { 5021, 10, -4 }, { -18459, 10, -4 }, { 11002, 10, -4 }, { 8487, 10, -4 }, { -20067, 10, -4 }, { 1317, 10, -4 }, { -13896, 10, -4 }, { 14297, 10, -4 }, { -11633, 10, -4 }, { -9978, 10, -4 }, { 12937, 10, -4 }, { 23288, 10, -4 }, { 809, 10, -4 }, { 3871, 10, -4 }, { 25811, 10, -4 }, { 16113, 10, -4 }, { 21379, 10, -4 }, { 23848, 10, -4 }, { -19343, 10, -4 }, { 31029, 10, -4 }, { -944, 10, -4 }, { -3533, 10, -4 }, { -38067, 10, -4 }, { -29565, 10, -4 }, { 35344, 10, -4 }, { 1808, 10, -3 }, { 30776, 10, -4 }, { 13751, 10, -4 }, { 19179, 10, -4 } }, z { { 11074, 10, -4 }, { 5952, 10, -4 }, { -8969, 10, -4 }, { -9542, 10, -4 }, { 6117, 10, -4 }, { 11228, 10, -4 }, { -8054, 10, -4 }, { -897, 10, -4 }, { 378, 10, -4 }, { 1236, 10, -4 }, { -2801, 10, -4 }, { 2371, 10, -4 }, { -4819, 10, -4 }, { -3121, 10, -4 }, { -4266, 10, -4 }, { -5988, 10, -4 }, { 2131, 10, -4 }, { 542, 10, -3 }, { 4247, 10, -4 }, { 6639, 10, -4 }, { -3854, 10, -4 }, { 3194, 10, -4 }, { -7371, 10, -4 }, { -855, 10, -4 }, { 3155, 10, -4 }, { -6342, 10, -4 }, { -1084, 10, -4 }, { 482, 10, -3 }, { 7421, 10, -4 }, { -6991, 10, -4 }, { -11509, 10, -4 }, { -1888, 10, -4 }, { 7222, 10, -4 }, { -1093, 10, -3 }, { -9621, 10, -4 }, { -9643, 10, -4 }, { -284, 10, -4 }, { 7535, 10, -4 }, { 11808, 10, -4 }, { -5536, 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 "00AB6DE500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1300469, 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 { 55937, 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 18187366549213439120", "10319926 262 18261384547394318210", "10411042 1 17615129219168891211", "10675989 125 17541929898232594549", "10835480 77 18411415081651480869", "11112241 14 17559656499187917113", "11595378 159 16805598114744832013", "12035758 1 18115324353297425217", "12236239 1 16128372640941388743", "12403259 118 18115026428285045812", "12403259 415 18411427197589951974", "12422481 6 18113617898023713092", "12730499 353 18340772554751261214", "12788726 201 17775005644219178960", "13140716 1 17759246584317756203", "13402501 40 18410293596880886465", "13540713 4 18338531763002663231", "13911987 19 17561367300435736333", "14790565 3 18050290572650593564", "15196674 1 18410573980861791078", "15927050 60 18410571808226687090", "17980427 23 17749955573507752812", "17980427 26 18119510077721164167", "18608769 82 18410576236632446283", "20642791 13 18334577996941638755", "21033648 144 18334849485712893181", "21033648 29 18187371991379828713", "21236236 1 18411134783827482079", "21279426 13 18339646642070403542", "21859007 373 17243562110402232868", "22182313 1 18340223941293575390", "23559900 14 18195246611895878286", "23569914 152 16765367890512377428", "3298306 158 18341895186261935678", "335352 9 18341613673374428638", "3380486 145 18267320866665075987", "3411729 13 18408318866087883506", "34797466 226 17917998235317756029", "34934 24 18411415120295234282", "350125 39 18196937888048031097", "3545911 37 18409733928319337725", "4073 2 18114185263356235762", "4093350 32 17131840811081163189", "4371632 12 15766934761956695536", "495365 180 18059844035251187738", "5104073 3 18334017155278603235", "5265222 85 18122915489214120916", "59755656 215 18338803304041187358", "9709674 26 18338520742263950151", "9995097 60 18411139134244387000" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54377, 10, -2 }, { 1389, 10, -2 }, { 333, 10, -2 }, { 9, 10, -1 }, { 566, 10, -2 }, { 116, 10, -2 }, { -2, 10, -2 }, { -106, 10, -1 }, { -138, 10, -2 }, { -7, 10, -2 }, { 15, 10, -2 }, { -14, 10, -2 }, { 24, 10, -2 }, { 241, 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 { 1229422, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2852, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.14", "10 0.09", "11 0.09", "12 0.47", "13 0.11", "14 0.09", "15 0.47", "16 0.47", "17 0.09", "18 0.15", "19 -0.15", "2 -0.57", "20 0.47", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.4", "36 0.15", "37 0.15", "4 -0.57", "5 -0.36", "6 -0.57", "7 -0.9", "8 0.01", "9 0.01" } }, { 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 { 2, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "6 10 11 19 21 22 24 rings", "6 14 17 23 25 26 27 rings", "6 8 10 11 12 13 16 rings", "6 9 14 15 17 18 20 rings" } } }, count { heavy-atom 28, 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 5 } } }