PC-Compounds ::= { { id { id cid 6231 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 22 }, aid2 { 7, 43, 21, 4, 7, 8, 13, 5, 9, 23, 6, 12, 24, 10, 14, 25, 11, 18, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 15, 34, 35, 36, 37, 38, 16, 17, 16, 39, 40, 19, 20, 41, 42, 22, 21, 44, 45, 21, 46, 47, 48 }, order { 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, double, single, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 7, bottom 8, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 5, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 12, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 14, bottom 10, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 11, bottom 3, below 18, 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 }, conformers { { x { { 45959, 10, -4 }, { -60012, 10, -4 }, { 22293, 10, -4 }, { 15803, 10, -4 }, { 788, 10, -4 }, { -6108, 10, -4 }, { 37255, 10, -4 }, { 15555, 10, -4 }, { 24824, 10, -4 }, { 208, 10, -4 }, { 38934, 10, -4 }, { -5701, 10, -4 }, { 20785, 10, -4 }, { -21321, 10, -4 }, { -20423, 10, -4 }, { -27705, 10, -4 }, { -28983, 10, -4 }, { 40557, 10, -4 }, { -42632, 10, -4 }, { -43747, 10, -4 }, { -49575, 10, -4 }, { 43246, 10, -4 }, { 16895, 10, -4 }, { -896, 10, -4 }, { -4033, 10, -4 }, { 17677, 10, -4 }, { 1952, 10, -3 }, { 24543, 10, -4 }, { 21866, 10, -4 }, { -2557, 10, -4 }, { -3817, 10, -4 }, { 43402, 10, -4 }, { 45514, 10, -4 }, { -672, 10, -4 }, { -487, 10, -3 }, { 25564, 10, -4 }, { 25395, 10, -4 }, { 10364, 10, -4 }, { -21118, 10, -4 }, { -25458, 10, -4 }, { -27999, 10, -4 }, { -24548, 10, -4 }, { 43872, 10, -4 }, { -46924, 10, -4 }, { -44782, 10, -4 }, { -45173, 10, -4 }, { -49137, 10, -4 }, { 45622, 10, -4 } }, y { { -7501, 10, -4 }, { -4266, 10, -4 }, { -3456, 10, -4 }, { 7856, 10, -4 }, { 9124, 10, -4 }, { -4198, 10, -4 }, { -1596, 10, -4 }, { -16776, 10, -4 }, { 19866, 10, -4 }, { -16167, 10, -4 }, { 13838, 10, -4 }, { 20742, 10, -4 }, { -1565, 10, -4 }, { -327, 10, -3 }, { 21872, 10, -4 }, { 8641, 10, -4 }, { -16316, 10, -4 }, { -7113, 10, -4 }, { 10052, 10, -4 }, { -14907, 10, -4 }, { -3258, 10, -4 }, { -11601, 10, -4 }, { 5511, 10, -4 }, { 10882, 10, -4 }, { -5885, 10, -4 }, { -19359, 10, -4 }, { -24995, 10, -4 }, { 27061, 10, -4 }, { 2518, 10, -3 }, { -15766, 10, -4 }, { -25621, 10, -4 }, { 17406, 10, -4 }, { 1726, 10, -3 }, { 30211, 10, -4 }, { 19194, 10, -4 }, { 7599, 10, -4 }, { -9929, 10, -4 }, { -1155, 10, -4 }, { 26866, 10, -4 }, { 28356, 10, -4 }, { -20968, 10, -4 }, { -23175, 10, -4 }, { -16989, 10, -4 }, { 14889, 10, -4 }, { 16191, 10, -4 }, { -13108, 10, -4 }, { -24067, 10, -4 }, { -15582, 10, -4 } }, z { { -11922, 10, -4 }, { -7884, 10, -4 }, { -6311, 10, -4 }, { 2017, 10, -4 }, { -603, 10, -4 }, { 3596, 10, -4 }, { -2361, 10, -4 }, { -2476, 10, -4 }, { -648, 10, -4 }, { -398, 10, -3 }, { -2306, 10, -4 }, { 6892, 10, -4 }, { -21709, 10, -4 }, { 254, 10, -3 }, { 2925, 10, -4 }, { 1973, 10, -4 }, { 2631, 10, -4 }, { 10927, 10, -4 }, { 363, 10, -4 }, { 6057, 10, -4 }, { -1453, 10, -4 }, { 21731, 10, -4 }, { 12725, 10, -4 }, { -11304, 10, -4 }, { 14278, 10, -4 }, { 7962, 10, -4 }, { -8555, 10, -4 }, { 76, 10, -2 }, { -9763, 10, -4 }, { -1458, 10, -3 }, { -155, 10, -4 }, { -11666, 10, -4 }, { 5775, 10, -4 }, { 4632, 10, -4 }, { 17726, 10, -4 }, { -25307, 10, -4 }, { -27094, 10, -4 }, { -24967, 10, -4 }, { -6824, 10, -4 }, { 10199, 10, -4 }, { -7258, 10, -4 }, { 9947, 10, -4 }, { -12424, 10, -4 }, { 9203, 10, -4 }, { -8456, 10, -4 }, { 16773, 10, -4 }, { 3425, 10, -4 }, { 31317, 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 "0000185700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 583194, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40686, 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 18201143448196812608", "10062212 137 18408880750483265931", "10447042 23 18408876356541603751", "10759866 29 18041850630968941036", "11132069 177 17774999106882911950", "11578080 2 17604966214207729844", "11796584 16 17749389264932629971", "12107183 9 17610892396791225120", "12166972 35 17894633677557177397", "12236239 1 17967534554285384690", "12403259 226 18339642239882282612", "12403260 363 18409163285979424841", "12553582 1 18339662078430622881", "12633257 1 18337958887242333409", "12670546 56 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version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44101, 10, -2 }, { 1054, 10, -2 }, { 207, 10, -2 }, { 127, 10, -2 }, { 666, 10, -2 }, { 57, 10, -2 }, { 5, 10, -2 }, { -232, 10, -2 }, { -44, 10, -2 }, { 22, 10, -2 }, { -33, 10, -2 }, { -165, 10, -2 }, { -36, 10, -2 }, { -48, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 948872, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 241, 10, 0 } } } } }, 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 { 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 { "15", "1 -0.68", "14 -0.28", "15 0.14", "16 -0.28", "17 0.14", "18 -0.2", "19 0.2", "2 -0.57", "20 0.06", "21 0.45", "22 -0.18", "43 0.4", "48 0.18", "6 0.14", "7 0.48" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 22 hydrophobe", "5 3 4 7 9 11 rings", "6 14 16 17 19 20 21 rings", "6 3 4 5 6 8 10 rings", "6 5 6 12 14 15 16 rings" } } }, count { heavy-atom 22, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }