PC-Compounds ::= { { id { id cid 167792 }, 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 }, element { o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12 }, aid2 { 7, 19, 8, 20, 9, 22, 10, 23, 11, 24, 12, 8, 9, 13, 10, 14, 11, 15, 12, 16, 17, 18, 21 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 9, bottom 8, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 10, bottom 7, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 7, bottom 11, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 12, bottom 8, below 16, 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 }, conformers { { x { { 11615, 10, -4 }, { -15239, 10, -4 }, { 19627, 10, -4 }, { -27573, 10, -4 }, { 37961, 10, -4 }, { -3247, 10, -3 }, { 5371, 10, -4 }, { -7355, 10, -4 }, { 15992, 10, -4 }, { -16019, 10, -4 }, { 28808, 10, -4 }, { -20718, 10, -4 }, { 2626, 10, -4 }, { -4597, 10, -4 }, { 11874, 10, -4 }, { -10589, 10, -4 }, { 33764, 10, -4 }, { 26894, 10, -4 }, { 12661, 10, -4 }, { -23169, 10, -4 }, { -12771, 10, -4 }, { 24234, 10, -4 }, { -32329, 10, -4 }, { 338, 10, -2 } }, y { { 17783, 10, -4 }, { 1759, 10, -3 }, { 2641, 10, -4 }, { 165, 10, -4 }, { -1316, 10, -3 }, { -1314, 10, -3 }, { 5302, 10, -4 }, { 7847, 10, -4 }, { -3527, 10, -4 }, { -4386, 10, -4 }, { -509, 10, -3 }, { -12026, 10, -4 }, { 925, 10, -4 }, { 12787, 10, -4 }, { -13373, 10, -4 }, { -11329, 10, -4 }, { 4513, 10, -4 }, { -9846, 10, -4 }, { 22813, 10, -4 }, { 19286, 10, -4 }, { -16936, 10, -4 }, { 10969, 10, -4 }, { -7686, 10, -4 }, { -21851, 10, -4 } }, z { { -8374, 10, -4 }, { -3863, 10, -4 }, { 13968, 10, -4 }, { 13325, 10, -4 }, { 778, 10, -4 }, { -9198, 10, -4 }, { -5185, 10, -4 }, { 3081, 10, -4 }, { 1531, 10, -4 }, { 6364, 10, -4 }, { -6583, 10, -4 }, { -5843, 10, -4 }, { -14845, 10, -4 }, { 12483, 10, -4 }, { 3971, 10, -4 }, { 12854, 10, -4 }, { -8301, 10, -4 }, { -1625, 10, -3 }, { -122, 10, -4 }, { 1507, 10, -4 }, { -11711, 10, -4 }, { 11992, 10, -4 }, { 16539, 10, -4 }, { 2082, 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 "00028F7000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 216243, 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 { 55873, 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 { "10857977 72 15266792125433802823", "11769659 78 18343862208443171822", "12897270 3 15140963967353684806", "12932764 1 18341618087988567050", "14128692 85 18411990182177515844", "14390081 3 7853856070308483262", "14577589 140 18265902358329563463", "16945 1 18040996266999137538", "18186145 218 17458891739339120599", "20281407 28 18271527494678352174", "20361792 2 18260266356262382590", "20653085 51 12974149745364615735", "20671657 53 18113329825786974252", "20711985 344 17823686491073061564", "20828058 19 18131061667056805567", "20871998 184 18265623069475499325", "21028194 46 12319731458146147844", "23402539 116 17604155801429095230", "23552423 10 18334860566617376199", "369184 2 16988843882397445235", "42627469 27 9367353625999799326", "449060 23 18339931428614709462", "5084963 1 18272933842552914814", "8030462 33 17458617895970577600" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21174, 10, -2 }, { 515, 10, -2 }, { 153, 10, -2 }, { 109, 10, -2 }, { 153, 10, -2 }, { 33, 10, -2 }, { 22, 10, -2 }, { -267, 10, -2 }, { -2, 10, -2 }, { -25, 10, -2 }, { -44, 10, -2 }, { -2, 10, -1 }, { 5, 10, -2 }, { -38, 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 { 402261, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1293, 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 "2012.02.08" }, value ivec { 4, 23, 3, 22, 24, 8, 36, 19, 30, 27, 10, 9, 14, 11, 26, 12, 35, 18, 13, 2, 16, 25, 6, 31, 29, 33, 5, 17, 21, 32, 28, 15, 20, 7, 1, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.68", "10 0.34", "11 0.28", "12 0.45", "19 0.4", "2 -0.68", "20 0.4", "21 0.06", "22 0.4", "23 0.4", "24 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 5, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor" } } }, count { heavy-atom 12, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }