PC-Compounds ::= { { id { id cid 15225573 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { i, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11 }, aid2 { 12, 9, 21, 9, 5, 6, 9, 13, 7, 8, 14, 15, 16, 10, 17, 11, 18, 12, 19, 12, 20 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 9, below 13, 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 }, conformers { { x { { 46362, 10, -4 }, { -37868, 10, -4 }, { -19788, 10, -4 }, { -16158, 10, -4 }, { -1491, 10, -4 }, { -21401, 10, -4 }, { 5849, 10, -4 }, { 4884, 10, -4 }, { -24492, 10, -4 }, { 19564, 10, -4 }, { 186, 10, -2 }, { 2594, 10, -3 }, { -18279, 10, -4 }, { -15132, 10, -4 }, { -21914, 10, -4 }, { -3156, 10, -3 }, { 1007, 10, -4 }, { -538, 10, -4 }, { 25092, 10, -4 }, { 23366, 10, -4 }, { -43022, 10, -4 } }, y { { 2631, 10, -4 }, { 4562, 10, -4 }, { 13435, 10, -4 }, { -3594, 10, -4 }, { -2158, 10, -4 }, { -17978, 10, -4 }, { 7074, 10, -4 }, { -10029, 10, -4 }, { 5726, 10, -4 }, { 8435, 10, -4 }, { -8668, 10, -4 }, { 565, 10, -4 }, { -707, 10, -4 }, { -25225, 10, -4 }, { -20854, 10, -4 }, { -18918, 10, -4 }, { 13293, 10, -4 }, { -17188, 10, -4 }, { 15699, 10, -4 }, { -14868, 10, -4 }, { 10567, 10, -4 } }, z { { 3879, 10, -4 }, { 821, 10, -4 }, { 11213, 10, -4 }, { -5917, 10, -4 }, { -3627, 10, -4 }, { -405, 10, -3 }, { -11073, 10, -4 }, { 5964, 10, -4 }, { 2948, 10, -4 }, { -8929, 10, -4 }, { 8109, 10, -4 }, { 662, 10, -4 }, { -16305, 10, -4 }, { -9361, 10, -4 }, { 6511, 10, -4 }, { -8059, 10, -4 }, { -18558, 10, -4 }, { 12061, 10, -4 }, { -14833, 10, -4 }, { 1566, 10, -3 }, { 6619, 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 "00E852E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 265841, 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 { 30505, 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 { "10219947 1 17530965778653733348", "11132069 177 18260540130874356356", "12251169 10 18333449841569687196", "124424 183 16773795879404610126", "12932764 1 17894903032019958454", "13760787 5 17095237038891503886", "13839132 238 17345201003849423425", "14943859 89 17917991681055172146", "15309172 13 17894344480239824170", "15775835 57 18408605855064071745", "16945 1 17312818290778421254", "17844478 74 16081087060909437070", "18186145 218 18408036334570258476", "19026448 4 17560803264573007438", "200 152 18262227941194714479", "20201158 50 15864072048414552400", "21061003 4 16081091476093697300", "21293036 1 13470403379422113056", "23402539 116 17775276162749757893", "23557571 272 17346038994812849479", "23559900 14 17918276446625736414", "5084963 1 18041552667269909182", "568465 68 16588605139906413528", "63268167 104 18113332003192981252" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24715, 10, -2 }, { 674, 10, -2 }, { 132, 10, -2 }, { 103, 10, -2 }, { 371, 10, -2 }, { 28, 10, -2 }, { -3, 10, -2 }, { -74, 10, -2 }, { -119, 10, -2 }, { -54, 10, -2 }, { 0, 10, 0 }, { -6, 10, -2 }, { -17, 10, -2 }, { -74, 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 { 489115, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1513, 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, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.08", "17 0.15", "18 0.15", "19 0.15", "2 -0.65", "20 0.15", "21 0.5", "3 -0.57", "4 0.2", "5 -0.14", "7 -0.15", "8 -0.15", "9 0.66" } }, { 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 6 hydrophobe", "3 2 3 9 anion", "6 5 7 8 10 11 12 rings" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }