PC-Compounds ::= { { id { id cid 63224 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 8, 34, 13, 15, 7, 11, 31, 14, 15, 16, 16, 18, 8, 12, 23, 9, 24, 10, 25, 26, 11, 27, 28, 29, 30, 13, 32, 33, 14, 35, 36, 17, 37, 18, 19, 20, 21, 38, 22, 39, 22, 40, 41 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 12, bottom 8, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 9, below 24, parity clockwise, 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 }, conformers { { x { { 54249, 10, -4 }, { 896, 10, -3 }, { -9595, 10, -4 }, { 25833, 10, -4 }, { -12306, 10, -4 }, { -32002, 10, -4 }, { 33112, 10, -4 }, { 47044, 10, -4 }, { 54971, 10, -4 }, { 46882, 10, -4 }, { 33094, 10, -4 }, { 24807, 10, -4 }, { 11079, 10, -4 }, { 202, 10, -4 }, { -16231, 10, -4 }, { -20562, 10, -4 }, { -29304, 10, -4 }, { -36631, 10, -4 }, { -342, 10, -2 }, { -48978, 10, -4 }, { -46522, 10, -4 }, { -53901, 10, -4 }, { 34272, 10, -4 }, { 46085, 10, -4 }, { 64461, 10, -4 }, { 57674, 10, -4 }, { 52264, 10, -4 }, { 45788, 10, -4 }, { 3402, 10, -3 }, { 27304, 10, -4 }, { 16665, 10, -4 }, { 23688, 10, -4 }, { 29751, 10, -4 }, { 62959, 10, -4 }, { 2521, 10, -4 }, { -207, 10, -4 }, { -16484, 10, -4 }, { -28595, 10, -4 }, { -54857, 10, -4 }, { -50374, 10, -4 }, { -63499, 10, -4 } }, y { { 12776, 10, -4 }, { 13429, 10, -4 }, { -6689, 10, -4 }, { -10565, 10, -4 }, { 13125, 10, -4 }, { 16487, 10, -4 }, { 2186, 10, -4 }, { 535, 10, -4 }, { -10531, 10, -4 }, { -23419, 10, -4 }, { -20963, 10, -4 }, { 12578, 10, -4 }, { 1451, 10, -3 }, { 18575, 10, -4 }, { 358, 10, -4 }, { 20338, 10, -4 }, { -4423, 10, -4 }, { 384, 10, -3 }, { -16966, 10, -4 }, { -679, 10, -4 }, { -21313, 10, -4 }, { -1319, 10, -3 }, { 5712, 10, -4 }, { -1781, 10, -4 }, { -12223, 10, -4 }, { -7336, 10, -4 }, { -30906, 10, -4 }, { -27519, 10, -4 }, { -18211, 10, -4 }, { -30254, 10, -4 }, { -9356, 10, -4 }, { 9429, 10, -4 }, { 22356, 10, -4 }, { 11447, 10, -4 }, { 14857, 10, -4 }, { 29513, 10, -4 }, { 30166, 10, -4 }, { -23443, 10, -4 }, { 554, 10, -3 }, { -31043, 10, -4 }, { -16596, 10, -4 } }, z { { 2918, 10, -4 }, { -12834, 10, -4 }, { 16607, 10, -4 }, { -2258, 10, -4 }, { 4601, 10, -4 }, { -8623, 10, -4 }, { -224, 10, -3 }, { 4071, 10, -4 }, { -2886, 10, -4 }, { -3477, 10, -4 }, { -9542, 10, -4 }, { 5337, 10, -4 }, { -759, 10, -4 }, { 897, 10, -3 }, { 9063, 10, -4 }, { -4011, 10, -4 }, { 4007, 10, -4 }, { -4621, 10, -4 }, { 7799, 10, -4 }, { -9409, 10, -4 }, { 2938, 10, -4 }, { -5652, 10, -4 }, { -12586, 10, -4 }, { 14755, 10, -4 }, { 2337, 10, -4 }, { -13035, 10, -4 }, { -9397, 10, -4 }, { 6644, 10, -4 }, { -20119, 10, -4 }, { -9147, 10, -4 }, { -6548, 10, -4 }, { 15781, 10, -4 }, { 534, 10, -3 }, { 7032, 10, -4 }, { 18992, 10, -4 }, { 9226, 10, -4 }, { -6864, 10, -4 }, { 14481, 10, -4 }, { -16118, 10, -4 }, { 5845, 10, -4 }, { -9431, 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 "0000F6F800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 40671, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 457, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10447042 23 18342453755696790310", "10835480 77 18411689989549492412", "108634 29 18260839232334274322", "11796584 16 18334005086420371003", "12596602 18 16056594395697618082", "12954195 1 18336538319121463213", "13402501 40 18411982481074813863", "13544653 18 18342744009217505608", "14251751 18 18336266842184935327", "14341114 328 14261346981420405642", "14790565 3 17545880426442133073", "14866123 147 18198065777353303457", "15163728 17 15142065584064127415", "15183329 4 17458616809386069115", "15196674 1 18412263909038466630", "15352361 1 18411983559074246686", "15537594 2 17775283910786182214", "17834072 14 18410294692281870974", "17870717 6 18187650184785071999", "193927 3 18272942600186364966", "19784866 170 11815906668840785657", "200 152 18060136548378212561", "20261772 1 17775563148222354518", "20374829 77 18333726940317673145", "20403669 9 18341618096352109711", "20645477 70 18336826485145232064", "21033650 10 17096087957416912444", "21250096 35 18272652354722827521", "22393880 68 18188203187573305514", "23403322 49 18411419496929900585", "23559900 14 18335976579536643729", "25122255 55 18271251538471074558", "2838139 119 13551460476038676455", "2871803 45 18334575733261304194", "3004659 81 18259702298650399978", "314194 84 17988637531974586268", "46194498 28 17895192280776867949", "463206 1 18270118049367828935", "474 4 11242239762793318257", "5104073 3 18130786707814378992", "5283173 99 18188767241249296460", "59755656 215 18187918448864438415", "59755656 520 18124031235692188197", "7808743 9 9222934963934851686", "9709674 26 18261679258758283384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4202, 10, -1 }, { 1308, 10, -2 }, { 249, 10, -2 }, { 106, 10, -2 }, { 495, 10, -2 }, { 42, 10, -2 }, { -7, 10, -2 }, { 694, 10, -2 }, { 191, 10, -2 }, { 33, 10, -2 }, { 17, 10, -2 }, { -46, 10, -2 }, { 0, 10, 0 }, { 115, 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 { 895014, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2305, 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 { 1, 72, 188, 154, 133, 186, 117, 171, 36, 180, 81, 167, 104, 60, 76, 157, 112, 146, 145, 119, 38, 179, 31, 155, 97, 139, 195, 111, 93, 87, 125, 134, 5, 13, 53, 192, 20, 3, 44, 67, 58, 30, 35, 88, 82, 15, 127, 129, 191, 103, 189, 27, 2, 101, 175, 118, 45, 115, 141, 163, 169, 19, 86, 185, 108, 75, 184, 16, 24, 122, 190, 159, 150, 160, 149, 17, 174, 128, 110, 130, 94, 99, 25, 41, 161, 153, 168, 147, 9, 7, 131, 73, 156, 137, 18, 77, 90, 107, 51, 182, 85, 121, 22, 61, 89, 151, 28, 123, 69, 21, 124, 10, 74, 83, 42, 100, 49, 106, 170, 84, 78, 4, 79, 46, 196, 68, 187, 32, 29, 57, 14, 126, 6, 173, 26, 95, 102, 113, 70, 164, 177, 52, 135, 40, 12, 143, 56, 181, 120, 43, 158, 194, 34, 47, 140, 193, 23, 178, 98, 152, 92, 183, 8, 116, 11, 172, 136, 65, 132, 39, 55, 37, 91, 166, 105, 59, 96, 50, 114, 109, 165, 80, 71, 162, 176, 138, 142, 66, 144, 33, 64, 54, 62, 48, 63, 148 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.68", "11 0.27", "12 0.06", "13 0.45", "14 0.36", "15 0.54", "16 0.45", "17 0.09", "18 0.18", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.57", "31 0.36", "34 0.4", "37 0.06", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "5 -0.42", "6 -0.63", "7 0.27", "8 0.28" } }, { 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 { 52, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 17 18 19 20 21 22 rings", "6 4 7 8 9 10 11 rings", "6 5 6 15 16 17 18 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }