PC-Compounds ::= { { id { id cid 71872 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 4, 3, 7, 8, 4, 5, 14, 6, 15, 16, 17, 9, 10, 18, 19, 20, 21, 22, 23, 11, 24, 12, 25, 13, 26, 13, 27, 28 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 5, below 14, 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 }, conformers { { x { { 7326, 10, -4 }, { 2746, 10, -3 }, { 15397, 10, -4 }, { 4612, 10, -4 }, { 18289, 10, -4 }, { -9684, 10, -4 }, { 24873, 10, -4 }, { 38458, 10, -4 }, { -13765, 10, -4 }, { -18223, 10, -4 }, { -27125, 10, -4 }, { -31583, 10, -4 }, { -36034, 10, -4 }, { 12017, 10, -4 }, { 9151, 10, -4 }, { 23672, 10, -4 }, { 2421, 10, -3 }, { 17678, 10, -4 }, { 21344, 10, -4 }, { 34081, 10, -4 }, { 47182, 10, -4 }, { 35793, 10, -4 }, { 41979, 10, -4 }, { -7173, 10, -4 }, { -14879, 10, -4 }, { -30595, 10, -4 }, { -38518, 10, -4 }, { -46435, 10, -4 } }, y { { -12854, 10, -4 }, { -2605, 10, -4 }, { 5469, 10, -4 }, { -3649, 10, -4 }, { 16924, 10, -4 }, { -1327, 10, -4 }, { -13702, 10, -4 }, { 5663, 10, -4 }, { 11507, 10, -4 }, { -12111, 10, -4 }, { 13675, 10, -4 }, { -9942, 10, -4 }, { 2952, 10, -4 }, { 9439, 10, -4 }, { 21211, 10, -4 }, { 25101, 10, -4 }, { 13576, 10, -4 }, { -20984, 10, -4 }, { -10215, 10, -4 }, { -19426, 10, -4 }, { -577, 10, -4 }, { 11125, 10, -4 }, { 12788, 10, -4 }, { 20091, 10, -4 }, { -22205, 10, -4 }, { 2371, 10, -3 }, { -18293, 10, -4 }, { 464, 10, -3 } }, z { { -13272, 10, -4 }, { 1968, 10, -4 }, { 184, 10, -4 }, { -5566, 10, -4 }, { -9427, 10, -4 }, { -1952, 10, -4 }, { 11136, 10, -4 }, { 6924, 10, -4 }, { 872, 10, -4 }, { -159, 10, -3 }, { 4246, 10, -4 }, { 178, 10, -3 }, { 4699, 10, -4 }, { 9842, 10, -4 }, { -13652, 10, -4 }, { -4518, 10, -4 }, { -18039, 10, -4 }, { 7286, 10, -4 }, { 20917, 10, -4 }, { 12799, 10, -4 }, { 9216, 10, -4 }, { 16049, 10, -4 }, { -601, 10, -4 }, { 688, 10, -4 }, { -3782, 10, -4 }, { 6534, 10, -4 }, { 2148, 10, -4 }, { 7331, 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 "000118C000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 404986, 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 { 15223, 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 { "10608611 8 18130227051689624193", "11132069 177 18343867731723531241", "12162725 195 18409732884810979333", "12251169 10 18407478872851733825", "12382932 28 18272373027440936921", "12696612 119 18335426759202748724", "12932764 1 17822015298012852847", "13380535 76 18272371958168257463", "13581323 91 18186524297726175427", "14144814 61 18335700520381084051", "14325111 11 18343021081667939632", "15219456 202 17988933214698012791", "15375462 478 18410006650078807164", "15669948 3 18200032979179068647", "15775835 57 18130505318378213616", "16945 1 18333731320841345791", "17834069 15 18262512581187431456", "17846911 113 18060137622483949073", "200 152 18338220665999996119", "20361792 2 15357698582544828703", "20525323 117 18131066030933202943", "20559304 39 18335988639894013948", "20645464 45 16774081790839710647", "21501502 16 18337960085865028893", "21501925 9 18335419097207718395", "22445834 79 18187361017200349907", "230 275 16988847146424903544", "23402539 116 18342727542898280111", "23463225 33 18408887334372640469", "23552423 10 18188213216274319597", "23557571 272 16487256595133479145", "2748010 2 17762910865984096517", "3248919 1 18272939297609689309", "369184 2 17967816063505691661", "57812782 119 17530962488497840017", "7364860 26 17916312623372677470" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25668, 10, -2 }, { 617, 10, -2 }, { 16, 10, -1 }, { 98, 10, -2 }, { 34, 10, -2 }, { 14, 10, -2 }, { -9, 10, -2 }, { 25, 10, -2 }, { 188, 10, -2 }, { 8, 10, -2 }, { -7, 10, -2 }, { 42, 10, -2 }, { -12, 10, -2 }, { -56, 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 { 525473, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1501, 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 { 2, 6, 10, 19, 4, 12, 16, 14, 5, 20, 9, 13, 17, 11, 8, 15, 18, 3, 1, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "2 -0.81", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 0.33", "4 0.42", "6 0.09", "7 0.27", "8 0.27", "9 -0.15" } }, { 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", "1 1 acceptor", "1 2 cation", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 2 } } }