PC-Compounds ::= { { id { id cid 53449955 }, 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, 44, 45, 46, 47, 48, 49 }, element { o, o, o, o, o, n, n, c, c, c, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 11, 21, 13, 18, 24, 24, 12, 13, 32, 9, 18, 34, 10, 11, 14, 10, 13, 29, 16, 15, 30, 31, 17, 33, 24, 35, 36, 20, 37, 20, 38, 19, 22, 23, 39, 25, 40, 41, 26, 42, 27, 43, 44, 45, 46, 28, 47, 28, 48, 49 }, order { single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 7, lbottom 13, right 10, rtop 8, rbottom 29, parity any, 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, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -17881, 10, -4 }, { -3722, 10, -4 }, { 22875, 10, -4 }, { -45625, 10, -4 }, { -25306, 10, -4 }, { -5093, 10, -4 }, { 17687, 10, -4 }, { -1896, 10, -3 }, { 4113, 10, -4 }, { -4328, 10, -4 }, { -25165, 10, -4 }, { -11102, 10, -4 }, { -1868, 10, -4 }, { -26655, 10, -4 }, { -26288, 10, -4 }, { -39067, 10, -4 }, { -40557, 10, -4 }, { 26274, 10, -4 }, { 40735, 10, -4 }, { -46764, 10, -4 }, { -19185, 10, -4 }, { 49544, 10, -4 }, { 455, 10, -2 }, { -32981, 10, -4 }, { -6257, 10, -4 }, { 63119, 10, -4 }, { 59074, 10, -4 }, { 67884, 10, -4 }, { -411, 10, -4 }, { -7525, 10, -4 }, { -7573, 10, -4 }, { -3302, 10, -4 }, { -21972, 10, -4 }, { 21288, 10, -4 }, { -29618, 10, -4 }, { -30245, 10, -4 }, { -4406, 10, -3 }, { -46549, 10, -4 }, { -57588, 10, -4 }, { -27371, 10, -4 }, { -21483, 10, -4 }, { 46015, 10, -4 }, { 39066, 10, -4 }, { -6919, 10, -4 }, { 2133, 10, -4 }, { -3935, 10, -4 }, { 69979, 10, -4 }, { 62804, 10, -4 }, { 78456, 10, -4 } }, y { { -30067, 10, -4 }, { -1796, 10, -4 }, { 9665, 10, -4 }, { 29277, 10, -4 }, { 32032, 10, -4 }, { 16856, 10, -4 }, { -3484, 10, -4 }, { -10632, 10, -4 }, { -3692, 10, -4 }, { -10152, 10, -4 }, { -20519, 10, -4 }, { 25667, 10, -4 }, { 3691, 10, -4 }, { -991, 10, -4 }, { 25088, 10, -4 }, { -20767, 10, -4 }, { -1239, 10, -4 }, { 322, 10, -3 }, { 2113, 10, -4 }, { -11126, 10, -4 }, { -30699, 10, -4 }, { 12218, 10, -4 }, { -9042, 10, -4 }, { 29194, 10, -4 }, { -35901, 10, -4 }, { 11168, 10, -4 }, { -10093, 10, -4 }, { 13, 10, -4 }, { -15625, 10, -4 }, { 22946, 10, -4 }, { 35793, 10, -4 }, { 20557, 10, -4 }, { 6751, 10, -4 }, { -8322, 10, -4 }, { 14878, 10, -4 }, { 31609, 10, -4 }, { -28455, 10, -4 }, { 6256, 10, -4 }, { -11327, 10, -4 }, { -37544, 10, -4 }, { -20857, 10, -4 }, { 21005, 10, -4 }, { -17298, 10, -4 }, { -36535, 10, -4 }, { -29393, 10, -4 }, { -45838, 10, -4 }, { 19038, 10, -4 }, { -18814, 10, -4 }, { -814, 10, -4 } }, z { { 2747, 10, -4 }, { 17992, 10, -4 }, { 1241, 10, -3 }, { 957, 10, -4 }, { -9087, 10, -4 }, { 4332, 10, -4 }, { -6058, 10, -4 }, { -11346, 10, -4 }, { -4445, 10, -4 }, { -12684, 10, -4 }, { -3713, 10, -4 }, { 14086, 10, -4 }, { 715, 10, -3 }, { -17859, 10, -4 }, { 13685, 10, -4 }, { -2591, 10, -4 }, { -16738, 10, -4 }, { 2518, 10, -4 }, { -724, 10, -4 }, { -9104, 10, -4 }, { 1693, 10, -3 }, { 313, 10, -3 }, { -761, 10, -3 }, { 51, 10, -3 }, { 22844, 10, -4 }, { 97, 10, -4 }, { -10642, 10, -4 }, { -6788, 10, -4 }, { -21232, 10, -4 }, { 24074, 10, -4 }, { 11862, 10, -4 }, { -496, 10, -3 }, { -23887, 10, -4 }, { -14229, 10, -4 }, { 15953, 10, -4 }, { 21568, 10, -4 }, { 3243, 10, -4 }, { -21823, 10, -4 }, { -8248, 10, -4 }, { 19417, 10, -4 }, { 21176, 10, -4 }, { 8463, 10, -4 }, { -10499, 10, -4 }, { 33741, 10, -4 }, { 20179, 10, -4 }, { 1887, 10, -3 }, { 3092, 10, -4 }, { -15934, 10, -4 }, { -9135, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032F94E300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 818743, 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 { 50804, 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 { "107951 10 18337394833666926639", "12166972 35 16056030402167487443", "12293681 4 18338519771844031947", "12788726 201 18411692197135594714", "13941206 138 18262234409251983955", "14251740 79 18407758153263933475", "14251757 5 18188488106881945627", "14713325 29 18272935999080002975", "14931854 50 18199445716112474861", "15064986 266 18338812173364827156", "15463212 79 18261670351096656481", "17844677 252 18342180007587869364", "17899979 129 17258778118808063333", "19958102 18 18336821996830405902", "21033648 144 16987422308832066092", "21236236 1 18130788944943973213", "23175994 123 18199748210104879607", "23559900 14 18337946922048560600", "4073 2 18408609171902450314", "469060 322 17967822635159374965", "5104073 3 18130784535072487042", "5171179 24 17202463654420533281", "5283173 99 18413386523401102236", "531348 171 17988922245546958598", "53917941 68 18335419028282753776", "559249 180 18200311005866882702", "59755656 520 18188211996445611164", "7226269 152 18336263530733384491", "7237137 82 18131071541324113484" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53692, 10, -2 }, { 1254, 10, -2 }, { 379, 10, -2 }, { 172, 10, -2 }, { 235, 10, -1 }, { 44, 10, -2 }, { 48, 10, -2 }, { 161, 10, -2 }, { -447, 10, -2 }, { -583, 10, -2 }, { 208, 10, -2 }, { -124, 10, -2 }, { -79, 10, -2 }, { 47, 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 { 1133414, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2977, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 31, 47, 21, 34, 18, 48, 45, 25, 19, 43, 36, 44, 41, 16, 49, 42, 26, 17, 29, 1, 38, 32, 46, 37, 23, 50, 27, 39, 11, 30, 8, 15, 24, 14, 35, 12, 28, 22, 40, 4, 7, 5, 3, 33, 20, 13, 10, 9, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.36", "10 -0.18", "11 0.08", "12 0.3", "13 0.62", "14 -0.15", "15 -0.11", "16 -0.15", "17 -0.15", "18 0.54", "19 0.09", "2 -0.57", "20 -0.15", "21 0.28", "22 -0.15", "23 -0.15", "24 0.91", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.15", "3 -0.57", "32 0.37", "33 0.15", "34 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.9", "6 -0.73", "7 -0.54", "8 0.03", "9 0.12" } }, { 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 { 11, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 4 5 24 anion", "6 19 22 23 26 27 28 rings", "6 8 11 14 16 17 20 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }