PC-Compounds ::= { { id { id cid 70528629 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 15, 15 }, aid2 { 14, 31, 14, 4, 5, 6, 9, 12, 16, 8, 10, 7, 17, 11, 13, 14, 18, 19, 20, 21, 22, 11, 23, 24, 15, 25, 26, 27, 28, 29, 30 }, order { single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 9, bottom 12, below 16, 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, 28, 29, 30, 31 }, conformers { { x { { 34597, 10, -4 }, { 1946, 10, -3 }, { -4396, 10, -4 }, { 6242, 10, -4 }, { -1783, 10, -4 }, { -17093, 10, -4 }, { -27178, 10, -4 }, { 11728, 10, -4 }, { 3036, 10, -4 }, { -11868, 10, -4 }, { -24565, 10, -4 }, { 9293, 10, -4 }, { -40751, 10, -4 }, { 21978, 10, -4 }, { 21299, 10, -4 }, { 15677, 10, -4 }, { -1928, 10, -3 }, { 15271, 10, -4 }, { 11196, 10, -4 }, { -5834, 10, -4 }, { 11413, 10, -4 }, { 1168, 10, -4 }, { -9993, 10, -4 }, { -32327, 10, -4 }, { 1271, 10, -4 }, { -41093, 10, -4 }, { -43353, 10, -4 }, { -48443, 10, -4 }, { 22799, 10, -4 }, { 29778, 10, -4 }, { 41233, 10, -4 } }, y { { -12305, 10, -4 }, { -15111, 10, -4 }, { 4112, 10, -4 }, { 1435, 10, -3 }, { -9469, 10, -4 }, { 8301, 10, -4 }, { -1091, 10, -4 }, { -14194, 10, -4 }, { 24143, 10, -4 }, { -18861, 10, -4 }, { -14672, 10, -4 }, { 2242, 10, -3 }, { 3383, 10, -4 }, { -1397, 10, -3 }, { 22965, 10, -4 }, { 9752, 10, -4 }, { 18855, 10, -4 }, { -8515, 10, -4 }, { -24603, 10, -4 }, { 30224, 10, -4 }, { 30988, 10, -4 }, { 18661, 10, -4 }, { -29482, 10, -4 }, { -22092, 10, -4 }, { 28364, 10, -4 }, { 4508, 10, -4 }, { 12967, 10, -4 }, { -3812, 10, -4 }, { 29049, 10, -4 }, { 17413, 10, -4 }, { -12122, 10, -4 } }, z { { -3028, 10, -4 }, { 13658, 10, -4 }, { -3339, 10, -4 }, { -5592, 10, -4 }, { -5154, 10, -4 }, { 637, 10, -4 }, { 2799, 10, -4 }, { -9415, 10, -4 }, { -17088, 10, -4 }, { -2994, 10, -4 }, { 984, 10, -4 }, { 6923, 10, -4 }, { 7057, 10, -4 }, { 1742, 10, -4 }, { 12811, 10, -4 }, { -8608, 10, -4 }, { 2064, 10, -4 }, { -18091, 10, -4 }, { -1287, 10, -3 }, { -14976, 10, -4 }, { -18852, 10, -4 }, { -26392, 10, -4 }, { -4337, 10, -4 }, { 266, 10, -3 }, { 11242, 10, -4 }, { 17938, 10, -4 }, { 2434, 10, -4 }, { 405, 10, -3 }, { 21663, 10, -4 }, { 8962, 10, -4 }, { 4194, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04342E7500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 342095, 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 { 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 { "11086676 242 18263650580006506762", "11132069 177 18341043026238238706", "11680986 33 18338237192833762195", "12696612 119 18337389451824724875", "12716301 132 17754150017263403537", "13140716 1 18340780320664270291", "13922767 16 18340491058864171041", "14178342 30 18121213453070554457", "14181834 199 18342169003417238559", "15163728 17 13542474162856390547", "15375462 189 18114185194135969234", "15490181 8 17612035179966321438", "16945 1 18200868474898565767", "17780758 139 16889720491631119946", "20510252 161 17977668610876742998", "20511035 2 18268440194686620215", "20600515 1 18194701288208048286", "20645476 183 16600403213162689285", "21061003 4 18268431235310883607", "21501502 16 18270122447682910599", "2297311 6 18126858097245626502", "2334 1 18195817486285039191", "23419403 2 16187403298459826775", "23552423 10 18118130401086425135", "23557571 272 17984437252277109430", "2748010 2 18262224548086037925", "305870 269 18126285482876836385", "43471831 8 17834949051001458114", "528862 383 18339352092991457417", "69474 34 18270105838806747192", "7364860 26 18200598115001603603", "81228 2 17689178724057838279" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29695, 10, -2 }, { 462, 10, -2 }, { 284, 10, -2 }, { 121, 10, -2 }, { 266, 10, -2 }, { 69, 10, -2 }, { 12, 10, -2 }, { -63, 10, -2 }, { -152, 10, -2 }, { -189, 10, -2 }, { 9, 10, -2 }, { -55, 10, -2 }, { 55, 10, -2 }, { 9, 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 { 609384, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 172, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 33, 24, 15, 14, 4, 32, 34, 31, 5, 28, 21, 17, 16, 13, 22, 19, 23, 3, 7, 12, 9, 20, 30, 29, 6, 25, 10, 2, 35, 11, 8, 27, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.29", "13 0.14", "14 0.66", "15 -0.3", "17 0.15", "2 -0.57", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.14", "30 0.15", "31 0.5", "4 0.28", "5 -0.14", "6 -0.15", "7 -0.14", "8 0.2" } }, { 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 { 4, 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 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 9 hydrophobe", "3 1 2 14 anion", "6 3 5 6 7 10 11 rings" } } }, count { heavy-atom 15, 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 } } }