PC-Compounds ::= { { id { id cid 35412 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 3, 4, 7, 10, 3, 5, 8, 11, 12, 13, 6, 14, 15, 6, 16, 17, 18, 19, 9, 20, 21, 22, 23, 24, 25, 26, 27 }, 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, single, single } }, stereo { tetrahedral { center 1, above 3, top 4, bottom 7, below 10, parity any, type tetrahedral }, tetrahedral { center 2, above 3, top 5, bottom 8, below 11, parity any, 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 }, conformers { { x { { 9372, 10, -4 }, { -1368, 10, -3 }, { 81, 10, -3 }, { 3049, 10, -4 }, { -19855, 10, -4 }, { -11368, 10, -4 }, { 23613, 10, -4 }, { -22079, 10, -4 }, { 30137, 10, -4 }, { 9801, 10, -4 }, { -13636, 10, -4 }, { 961, 10, -4 }, { 4876, 10, -4 }, { 8904, 10, -4 }, { 3248, 10, -4 }, { -20892, 10, -4 }, { -29948, 10, -4 }, { -11495, 10, -4 }, { -15746, 10, -4 }, { 23703, 10, -4 }, { 29596, 10, -4 }, { -17887, 10, -4 }, { -22495, 10, -4 }, { -32339, 10, -4 }, { 26021, 10, -4 }, { 29122, 10, -4 }, { 4084, 10, -3 } }, y { { -3405, 10, -4 }, { 7279, 10, -4 }, { 8628, 10, -4 }, { -16545, 10, -4 }, { -5926, 10, -4 }, { -17918, 10, -4 }, { -2026, 10, -4 }, { 19152, 10, -4 }, { 10761, 10, -4 }, { -3638, 10, -4 }, { 7308, 10, -4 }, { 9664, 10, -4 }, { 17912, 10, -4 }, { -25061, 10, -4 }, { -17033, 10, -4 }, { -5836, 10, -4 }, { -7046, 10, -4 }, { -18893, 10, -4 }, { -27101, 10, -4 }, { -2217, 10, -4 }, { -10573, 10, -4 }, { 28572, 10, -4 }, { 19681, 10, -4 }, { 18362, 10, -4 }, { 19619, 10, -4 }, { 11937, 10, -4 }, { 10554, 10, -4 } }, z { { 2459, 10, -4 }, { 3149, 10, -4 }, { -1748, 10, -4 }, { -2302, 10, -4 }, { -162, 10, -3 }, { 2514, 10, -4 }, { -2901, 10, -4 }, { -1529, 10, -4 }, { 1978, 10, -4 }, { 13437, 10, -4 }, { 14132, 10, -4 }, { -12679, 10, -4 }, { 2411, 10, -4 }, { 1362, 10, -4 }, { -13265, 10, -4 }, { -12547, 10, -4 }, { 2516, 10, -4 }, { 13439, 10, -4 }, { -1558, 10, -4 }, { -13864, 10, -4 }, { 485, 10, -4 }, { 216, 10, -3 }, { -12461, 10, -4 }, { 2216, 10, -4 }, { -2948, 10, -4 }, { 12814, 10, -4 }, { -349, 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 "00008A5400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 64697, 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 { 10148, 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 { "100427 49 17619913198085793169", "12716758 59 18412268324296508450", "12897270 3 18340486759079551430", "13380535 76 18339073779226870439", "14325111 11 18411136918304967296", "14390081 3 18341328916225051816", "16714656 1 18339645662627929834", "16945 1 18336551628306845102", "18185500 45 17690002657609512111", "19973954 147 18339083795365008740", "20653085 51 18337686234391854736", "20871998 184 18199757018761186823", "21040471 1 18337675200309628358", "23235685 24 18411133598110670149", "23552423 10 18333172777946746454", "2748010 2 18337962168660423471", "369184 2 18410854399519244066", "5084963 1 18202284714404551522", "6333449 129 18412823616149265088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18522, 10, -2 }, { 368, 10, -2 }, { 201, 10, -2 }, { 67, 10, -2 }, { 209, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { -158, 10, -2 }, { 1, 10, -2 }, { -95, 10, -2 }, { 2, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { 16, 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 { 351398, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 113, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 17, 7, 11, 20, 15, 22, 12, 4, 10, 19, 16, 8, 13, 2, 3, 24, 5, 14, 21, 18, 9, 6 } } } } }, 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 { 22, 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 { "2", "1 9 hydrophobe", "6 1 2 3 4 5 6 rings" } } }, count { heavy-atom 9, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }