PC-Compounds ::= { { id { id cid 54664167 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { o, o, o, o, n, n, n, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 14, 48, 16, 18, 31, 32, 9, 11, 15, 12, 13, 18, 16, 23, 47, 9, 10, 12, 33, 13, 34, 11, 14, 35, 16, 36, 37, 38, 17, 39, 40, 19, 41, 42, 21, 43, 20, 22, 44, 45, 21, 24, 46, 49, 50, 51, 25, 52, 53, 26, 27, 28, 54, 55, 29, 56, 30, 57, 58, 59, 60, 31, 61, 31, 62, 63, 64, 65 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 8, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 14, bottom 11, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 16, bottom 10, below 36, parity counterclockwise, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 20481, 10, -4 }, { 30789, 10, -4 }, { -26583, 10, -4 }, { -80241, 10, -4 }, { 24304, 10, -4 }, { -6944, 10, -4 }, { 49442, 10, -4 }, { 15523, 10, -4 }, { 14256, 10, -4 }, { 23078, 10, -4 }, { 32648, 10, -4 }, { 1291, 10, -4 }, { 75, 10, -4 }, { 30213, 10, -4 }, { 32127, 10, -4 }, { 37277, 10, -4 }, { -5747, 10, -4 }, { -2025, 10, -3 }, { 384, 10, -2 }, { -2681, 10, -3 }, { -19542, 10, -4 }, { 46447, 10, -4 }, { 56196, 10, -4 }, { -40808, 10, -4 }, { 65504, 10, -4 }, { -44686, 10, -4 }, { -50184, 10, -4 }, { 75945, 10, -4 }, { -57937, 10, -4 }, { -63435, 10, -4 }, { -67311, 10, -4 }, { -83518, 10, -4 }, { 21375, 10, -4 }, { 15545, 10, -4 }, { 16098, 10, -4 }, { 41096, 10, -4 }, { -1833, 10, -4 }, { -485, 10, -4 }, { 36164, 10, -4 }, { 36803, 10, -4 }, { 39716, 10, -4 }, { 25521, 10, -4 }, { -436, 10, -4 }, { 30681, 10, -4 }, { 45487, 10, -4 }, { -23728, 10, -4 }, { 53967, 10, -4 }, { 25258, 10, -4 }, { 54523, 10, -4 }, { 40077, 10, -4 }, { 50927, 10, -4 }, { 48767, 10, -4 }, { 61809, 10, -4 }, { 59762, 10, -4 }, { 70526, 10, -4 }, { -37495, 10, -4 }, { -47376, 10, -4 }, { 83011, 10, -4 }, { 71416, 10, -4 }, { 81632, 10, -4 }, { -60262, 10, -4 }, { -70697, 10, -4 }, { -94194, 10, -4 }, { -78141, 10, -4 }, { -8203, 10, -3 } }, y { { 40147, 10, -4 }, { -721, 10, -3 }, { 20255, 10, -4 }, { -5719, 10, -4 }, { -6284, 10, -4 }, { 886, 10, -3 }, { 6224, 10, -4 }, { 149, 10, -2 }, { -367, 10, -4 }, { 16467, 10, -4 }, { 4589, 10, -4 }, { 20311, 10, -4 }, { -2961, 10, -4 }, { 29869, 10, -4 }, { -16696, 10, -4 }, { 513, 10, -4 }, { -14632, 10, -4 }, { 9734, 10, -4 }, { -25961, 10, -4 }, { -3459, 10, -4 }, { -1475, 10, -3 }, { -37046, 10, -4 }, { 3708, 10, -4 }, { -4038, 10, -4 }, { -8321, 10, -4 }, { 2801, 10, -4 }, { -11437, 10, -4 }, { -608, 10, -3 }, { 2239, 10, -4 }, { -12, 10, -1 }, { -5162, 10, -4 }, { 1507, 10, -4 }, { 19286, 10, -4 }, { -2978, 10, -4 }, { 15461, 10, -4 }, { 6784, 10, -4 }, { 23446, 10, -4 }, { 28594, 10, -4 }, { 30335, 10, -4 }, { 31727, 10, -4 }, { -12507, 10, -4 }, { -2288, 10, -3 }, { -24054, 10, -4 }, { -30403, 10, -4 }, { -20655, 10, -4 }, { -24479, 10, -4 }, { 125, 10, -2 }, { 4858, 10, -3 }, { -32923, 10, -4 }, { -4323, 10, -3 }, { -43532, 10, -4 }, { 1864, 10, -4 }, { 12738, 10, -4 }, { -17362, 10, -4 }, { -10032, 10, -4 }, { 8569, 10, -4 }, { -16793, 10, -4 }, { -14443, 10, -4 }, { -5437, 10, -4 }, { 3094, 10, -4 }, { 7772, 10, -4 }, { -17771, 10, -4 }, { -38, 10, -4 }, { -2399, 10, -4 }, { 12279, 10, -4 } }, z { { 1098, 10, -4 }, { -17132, 10, -4 }, { 7891, 10, -4 }, { -1224, 10, -3 }, { 88, 10, -2 }, { 1233, 10, -3 }, { -13449, 10, -4 }, { 16091, 10, -4 }, { 17762, 10, -4 }, { 2888, 10, -4 }, { 3488, 10, -4 }, { 16019, 10, -4 }, { 13397, 10, -4 }, { 1687, 10, -4 }, { 1537, 10, -3 }, { -10124, 10, -4 }, { 10443, 10, -4 }, { 8522, 10, -4 }, { 4985, 10, -4 }, { 5163, 10, -4 }, { 6209, 10, -4 }, { 11593, 10, -4 }, { -25975, 10, -4 }, { 611, 10, -4 }, { -24654, 10, -4 }, { -10912, 10, -4 }, { 7817, 10, -4 }, { -13824, 10, -4 }, { -1523, 10, -3 }, { 35, 10, -2 }, { -8024, 10, -4 }, { -241, 10, -2 }, { 24276, 10, -4 }, { 28345, 10, -4 }, { -5557, 10, -4 }, { 10154, 10, -4 }, { 26047, 10, -4 }, { 9113, 10, -4 }, { -748, 10, -3 }, { 10232, 10, -4 }, { 22098, 10, -4 }, { 21593, 10, -4 }, { 11097, 10, -4 }, { -1407, 10, -4 }, { -1392, 10, -4 }, { 3793, 10, -4 }, { -6867, 10, -4 }, { 326, 10, -4 }, { 17727, 10, -4 }, { 17998, 10, -4 }, { 3997, 10, -4 }, { -33804, 10, -4 }, { -28582, 10, -4 }, { -22328, 10, -4 }, { -34241, 10, -4 }, { -1668, 10, -3 }, { 16855, 10, -4 }, { -13674, 10, -4 }, { -3881, 10, -4 }, { -15651, 10, -4 }, { -24264, 10, -4 }, { 9159, 10, -4 }, { -25979, 10, -4 }, { -32806, 10, -4 }, { -22789, 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 "03421BE700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 867354, 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 { 66441, 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 { "10670039 82 18186520982291615373", "10693767 8 18272657831592600902", "11115154 58 18059864943432021409", "13150687 139 17701549635238163164", "13540713 4 18048042062190559368", "14068700 675 17203338780056049184", "14931854 50 18335712619742177078", "15082195 135 17749389278065451717", "15183329 4 18260551099672197623", "15324884 4 17610923548437189880", "15475509 35 14620518896053238166", "15961568 22 15863787300994743615", "20105231 36 18271813467277710311", "2026 5 17273995540609777206", "21130935 74 10303538377292325565", "21307412 95 17988652925660219175", "21792938 703 17131544072155433463", "23559900 14 18270405030360452192", "23569943 247 16916801625994596695", "2838139 119 16008757947866328702", "3004659 81 17918275359255134031", "3633792 109 17822011960834339254", "3886686 26 12170901482669391885", "4066623 53 18260831505904763764", "4098825 35 17240482503045372434", "463206 1 16917068905655221367", "59682541 52 17822294544355853974", "86090 222 15338575863877839404" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62012, 10, -2 }, { 196, 10, -1 }, { 284, 10, -2 }, { 225, 10, -2 }, { 2282, 10, -2 }, { 52, 10, -2 }, { 124, 10, -2 }, { -595, 10, -2 }, { 1838, 10, -2 }, { -444, 10, -2 }, { -141, 10, -2 }, { -152, 10, -2 }, { 14, 10, -2 }, { -15, 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 { 1323498, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3475, 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 { 1, 16, 14, 12, 10, 7, 6, 18, 21, 19, 9, 11, 13, 15, 22, 4, 3, 20, 2, 17, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.68", "11 0.33", "12 0.3", "13 -0.03", "14 0.28", "15 0.27", "16 0.57", "17 -0.15", "18 0.62", "2 -0.57", "20 -0.01", "21 -0.15", "23 0.3", "24 0.03", "26 -0.15", "27 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 0.28", "4 -0.36", "43 0.15", "46 0.15", "47 0.37", "48 0.4", "5 -0.81", "56 0.15", "57 0.15", "6 -0.47", "61 0.15", "62 0.15", "7 -0.73", "9 0.41" } }, { 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 { 98, 10, -1 } }, { 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 22 hydrophobe", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "5 5 8 9 10 11 rings", "5 6 8 9 12 13 rings", "6 24 26 27 29 30 31 rings", "6 6 13 17 18 20 21 rings" } } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }