PC-Compounds ::= { { id { id cid 5468522 }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, element { o, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 19, 43, 3, 5, 6, 7, 4, 20, 21, 8, 22, 23, 24, 25, 26, 9, 27, 11, 28, 10, 29, 12, 30, 13, 14, 31, 32, 15, 16, 33, 34, 35, 36, 37, 38, 17, 39, 18, 40, 19, 41, 19, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 6, bottom 5, below 7, parity counterclockwise, type tetrahedral }, planar { left 6, ltop 2, lbottom 27, right 9, rtop 30, rbottom 12, parity opposite, type planar } }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 57507, 10, -4 }, { -1389, 10, -3 }, { -25391, 10, -4 }, { -25057, 10, -4 }, { -14632, 10, -4 }, { -611, 10, -4 }, { -15188, 10, -4 }, { -36936, 10, -4 }, { 9754, 10, -4 }, { -38099, 10, -4 }, { -24733, 10, -4 }, { 22297, 10, -4 }, { -50286, 10, -4 }, { -26766, 10, -4 }, { 22504, 10, -4 }, { 33668, 10, -4 }, { 3439, 10, -3 }, { 45554, 10, -4 }, { 45915, 10, -4 }, { -25312, 10, -4 }, { -35053, 10, -4 }, { -25499, 10, -4 }, { -15703, 10, -4 }, { -24493, 10, -4 }, { -12849, 10, -4 }, { -7203, 10, -4 }, { 35, 10, -4 }, { -7327, 10, -4 }, { -45496, 10, -4 }, { 9296, 10, -4 }, { -24329, 10, -4 }, { -33035, 10, -4 }, { -58214, 10, -4 }, { -54286, 10, -4 }, { -47798, 10, -4 }, { -23124, 10, -4 }, { -3029, 10, -3 }, { -18198, 10, -4 }, { 13749, 10, -4 }, { 33551, 10, -4 }, { 3453, 10, -3 }, { 54501, 10, -4 }, { 55938, 10, -4 } }, y { { -16598, 10, -4 }, { 18542, 10, -4 }, { 8011, 10, -4 }, { -325, 10, -3 }, { 25482, 10, -4 }, { 11413, 10, -4 }, { 2973, 10, -3 }, { -12354, 10, -4 }, { 1015, 10, -3 }, { -23028, 10, -4 }, { 31405, 10, -4 }, { 3121, 10, -4 }, { -31751, 10, -4 }, { -26988, 10, -4 }, { -6068, 10, -4 }, { 583, 10, -3 }, { -12721, 10, -4 }, { -824, 10, -4 }, { -10101, 10, -4 }, { 352, 10, -3 }, { 13179, 10, -4 }, { 897, 10, -4 }, { -8914, 10, -4 }, { 30016, 10, -4 }, { 18563, 10, -4 }, { 33511, 10, -4 }, { 7197, 10, -4 }, { 37287, 10, -4 }, { -9779, 10, -4 }, { 14539, 10, -4 }, { 39917, 10, -4 }, { 24555, 10, -4 }, { -28453, 10, -4 }, { -31499, 10, -4 }, { -42105, 10, -4 }, { -36949, 10, -4 }, { -27388, 10, -4 }, { -20223, 10, -4 }, { -8653, 10, -4 }, { 13039, 10, -4 }, { -19971, 10, -4 }, { 1261, 10, -4 }, { -22629, 10, -4 } }, z { { 5402, 10, -4 }, { -818, 10, -4 }, { 231, 10, -4 }, { -10232, 10, -4 }, { -14617, 10, -4 }, { 1783, 10, -4 }, { 9559, 10, -4 }, { -87, 10, -2 }, { -6676, 10, -4 }, { -574, 10, -4 }, { 18803, 10, -4 }, { -3496, 10, -4 }, { 496, 10, -4 }, { 8506, 10, -4 }, { 6874, 10, -4 }, { -10944, 10, -4 }, { 9877, 10, -4 }, { -7943, 10, -4 }, { 2469, 10, -4 }, { 10266, 10, -4 }, { -711, 10, -4 }, { -20361, 10, -4 }, { -9755, 10, -4 }, { -16211, 10, -4 }, { -22912, 10, -4 }, { -15513, 10, -4 }, { 11798, 10, -4 }, { 9319, 10, -4 }, { -1492, 10, -3 }, { -16597, 10, -4 }, { 25523, 10, -4 }, { 19983, 10, -4 }, { -6298, 10, -4 }, { 10683, 10, -4 }, { -2041, 10, -4 }, { 5771, 10, -4 }, { 18874, 10, -4 }, { 8367, 10, -4 }, { 12741, 10, -4 }, { -19076, 10, -4 }, { 17973, 10, -4 }, { -13747, 10, -4 }, { 12869, 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 "0053716A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 447881, 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 { 3053, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18410572842880671742", "11045515 52 17675919915376511861", "11552529 35 18341892944341546896", "12363563 72 18271245044633295847", "12549972 3 16555959420007076916", "12760667 363 18412820296582852215", "12788726 201 18340780320099670075", "12824470 246 18335419097271242877", "12969540 37 17618216656234696359", "13032168 30 18334576836835648024", "13052359 8 18269559351996338145", "13103583 49 17986691427075840171", "13631057 29 18409448115889758246", "13955234 65 17474958005360795473", "14178342 30 18200037209732391660", "14251740 79 18113334198011460387", "14576447 43 18186801417970226950", "14844126 61 18201710739513057651", "14866123 147 18410014334820006075", "15099037 8 18408606971792790932", "15163728 17 11026337409185255387", "15352361 1 18263360442308191311", "15842332 3 18189359929704072540", "20291156 8 18337107990049518439", "20388580 30 18118405279088269405", "20602899 9 18047733924569285925", "20681651 13 18262227807955789504", "20775438 99 16970804470131722871", "20832881 197 18337670949263105683", "21054139 6 18040995138404446570", "21120745 212 18269857426399545301", "21250096 35 18267303312675235919", "23503958 8 18341610369985246146", "23559900 14 18337376219268323980", "23598288 3 18272375265240659413", "238078 22 18335988665637177789", "3004659 81 17895183441565704927", "312423 11 18410302414944721644", "329604 57 18188773971605311590", "3421961 26 18051975015768449027", "46194498 28 16445309247297515775", "463206 1 18193555799156789579", "4921388 177 18199470969749657868", "5104073 3 18271516504257689762", "59755656 520 17982449291814098701", "7970288 3 18339357586392948407", "90127 26 16773220787911056592" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38514, 10, -2 }, { 1052, 10, -2 }, { 388, 10, -2 }, { 132, 10, -2 }, { 83, 10, -1 }, { 81, 10, -2 }, { 13, 10, -2 }, { -1044, 10, -2 }, { 16, 10, -2 }, { -6, 10, 0 }, { 136, 10, -2 }, { -31, 10, -2 }, { 79, 10, -2 }, { -13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 775857, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2264, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 10, 29, 22, 26, 13, 24, 36, 31, 38, 18, 27, 5, 32, 30, 14, 12, 17, 19, 20, 34, 16, 40, 6, 21, 37, 33, 4, 28, 8, 15, 23, 3, 39, 25, 11, 1, 9, 7, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.53", "10 -0.28", "11 -0.3", "12 0.03", "13 0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 0.28", "27 0.15", "28 0.15", "29 0.15", "30 0.15", "31 0.15", "32 0.15", "39 0.15", "4 0.14", "40 0.15", "41 0.15", "42 0.15", "43 0.45", "6 -0.29", "7 -0.29", "8 -0.29", "9 -0.18" } }, { 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 { 6, 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 donor", "1 11 hydrophobe", "1 5 hydrophobe", "3 10 13 14 hydrophobe", "6 12 15 16 17 18 19 rings", "6 2 3 4 6 7 8 hydrophobe" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }