PC-Compounds ::= { { id { id cid 11592 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 2, 3, 9, 10, 4, 11, 12, 5, 6, 13, 7, 8, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, order { 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 } }, 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 }, conformers { { x { { 5793, 10, -4 }, { -4069, 10, -4 }, { 20455, 10, -4 }, { -18782, 10, -4 }, { 24503, 10, -4 }, { 2288, 10, -3 }, { -22346, 10, -4 }, { -28435, 10, -4 }, { 3455, 10, -4 }, { 4818, 10, -4 }, { -1873, 10, -4 }, { -2989, 10, -4 }, { 26727, 10, -4 }, { -20043, 10, -4 }, { 35328, 10, -4 }, { 22053, 10, -4 }, { 19721, 10, -4 }, { 17875, 10, -4 }, { 33594, 10, -4 }, { 19377, 10, -4 }, { -33115, 10, -4 }, { -19671, 10, -4 }, { -17395, 10, -4 }, { -27825, 10, -4 }, { -26097, 10, -4 }, { -38774, 10, -4 } }, y { { 3914, 10, -4 }, { -3827, 10, -4 }, { 247, 10, -3 }, { -1916, 10, -4 }, { -12291, 10, -4 }, { 8355, 10, -4 }, { 12968, 10, -4 }, { -9673, 10, -4 }, { 14609, 10, -4 }, { 478, 10, -4 }, { -14553, 10, -4 }, { -77, 10, -3 }, { 7886, 10, -4 }, { -5603, 10, -4 }, { -13215, 10, -4 }, { -16968, 10, -4 }, { -18033, 10, -4 }, { 2647, 10, -4 }, { 8356, 10, -4 }, { 18717, 10, -4 }, { 14369, 10, -4 }, { 1761, 10, -3 }, { 18457, 10, -4 }, { -6234, 10, -4 }, { -20369, 10, -4 }, { -8451, 10, -4 } }, z { { 7421, 10, -4 }, { -1414, 10, -4 }, { 2903, 10, -4 }, { 2747, 10, -4 }, { 3047, 10, -4 }, { -11004, 10, -4 }, { 2529, 10, -4 }, { -6228, 10, -4 }, { 7403, 10, -4 }, { 17794, 10, -4 }, { -989, 10, -4 }, { -11882, 10, -4 }, { 10094, 10, -4 }, { 13006, 10, -4 }, { 1614, 10, -4 }, { 12641, 10, -4 }, { -495, 10, -3 }, { -18884, 10, -4 }, { -13295, 10, -4 }, { -1151, 10, -3 }, { 4009, 10, -4 }, { -7025, 10, -4 }, { 10593, 10, -4 }, { -16609, 10, -4 }, { -6062, 10, -4 }, { -2837, 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 "00002D4800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 75981, 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 { 15323, 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 { "12897270 3 18263928902429781629", "12932741 1 16774077366791430153", "12932764 1 18202569492221629905", "14325111 11 18413386531679482235", "14390081 3 18334861661823850848", "15310529 11 18412828014090099351", "20653085 51 17313372384651657901", "20711985 344 16269701584948218536", "23235687 12 18261956254105125358", "23552423 10 18334857173503859923", "29004967 10 17748829600913415672", "3248919 1 18040151837789830058", "5084963 1 18260539013676457219", "8030462 33 18409168835076787967" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16464, 10, -2 }, { 468, 10, -2 }, { 127, 10, -2 }, { 93, 10, -2 }, { 67, 10, -2 }, { 0, 10, 0 }, { 13, 10, -2 }, { -49, 10, -2 }, { 66, 10, -2 }, { 13, 10, -2 }, { 4, 10, -2 }, { -26, 10, -2 }, { 1, 10, -1 }, { -63, 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 { 289385, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1108, 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 { 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 { "0" } }, { 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 { 3, 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 { "3", "3 3 5 6 hydrophobe", "3 4 7 8 hydrophobe", "4 1 2 3 4 hydrophobe" } } }, count { heavy-atom 8, 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 } } }