PC-Compounds ::= { { id { id cid 56588879 }, 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 }, element { s, 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, 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, 1, 1, 2, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37, 38, 38, 38 }, aid2 { 3, 4, 7, 22, 17, 23, 38, 23, 11, 15, 14, 17, 19, 10, 11, 13, 12, 17, 16, 14, 18, 15, 20, 39, 40, 21, 18, 23, 41, 26, 42, 43, 24, 44, 25, 45, 27, 28, 25, 46, 47, 29, 30, 31, 48, 32, 49, 34, 50, 35, 51, 33, 36, 33, 52, 53, 37, 54, 37, 55, 56, 57, 58, 59, 60, 61, 62 }, order { double, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 30949, 10, -4 }, { -29343, 10, -4 }, { 30218, 10, -4 }, { 34323, 10, -4 }, { 10242, 10, -4 }, { 15948, 10, -4 }, { 16943, 10, -4 }, { -40086, 10, -4 }, { -4297, 10, -4 }, { -1763, 10, -3 }, { 4485, 10, -4 }, { -21808, 10, -4 }, { 3441, 10, -4 }, { -36406, 10, -4 }, { 16616, 10, -4 }, { 485, 10, -4 }, { -29369, 10, -4 }, { -12921, 10, -4 }, { -53556, 10, -4 }, { 694, 10, -4 }, { 27026, 10, -4 }, { 44858, 10, -4 }, { 9569, 10, -4 }, { 10994, 10, -4 }, { 23976, 10, -4 }, { -61654, 10, -4 }, { 5262, 10, -3 }, { 47895, 10, -4 }, { -61764, 10, -4 }, { -69066, 10, -4 }, { 6342, 10, -3 }, { 58695, 10, -4 }, { 66458, 10, -4 }, { -69289, 10, -4 }, { -7659, 10, -3 }, { 7173, 10, -3 }, { -76702, 10, -4 }, { 18897, 10, -4 }, { -38423, 10, -4 }, { -4191, 10, -3 }, { -16354, 10, -4 }, { -53048, 10, -4 }, { -58288, 10, -4 }, { -9287, 10, -4 }, { 37267, 10, -4 }, { 8787, 10, -4 }, { 31812, 10, -4 }, { 5027, 10, -3 }, { 41932, 10, -4 }, { -5604, 10, -3 }, { -69061, 10, -4 }, { 6104, 10, -3 }, { 74829, 10, -4 }, { -69376, 10, -4 }, { -82362, 10, -4 }, { 67202, 10, -4 }, { 72635, 10, -4 }, { 81891, 10, -4 }, { -82561, 10, -4 }, { 20287, 10, -4 }, { 14209, 10, -4 }, { 28682, 10, -4 } }, y { { -11336, 10, -4 }, { 20266, 10, -4 }, { -19, 10, -1 }, { -18958, 10, -4 }, { -3641, 10, -3 }, { -37826, 10, -4 }, { -2564, 10, -4 }, { -503, 10, -4 }, { 3035, 10, -4 }, { -408, 10, -4 }, { -777, 10, -3 }, { -13762, 10, -4 }, { 15036, 10, -4 }, { -14547, 10, -4 }, { 11155, 10, -4 }, { -21261, 10, -4 }, { 8103, 10, -4 }, { -24172, 10, -4 }, { 4076, 10, -4 }, { 28885, 10, -4 }, { 20286, 10, -4 }, { -321, 10, -4 }, { -32461, 10, -4 }, { 38147, 10, -4 }, { 33887, 10, -4 }, { 533, 10, -3 }, { 4011, 10, -4 }, { 3899, 10, -4 }, { 17362, 10, -4 }, { -554, 10, -3 }, { 12561, 10, -4 }, { 12451, 10, -4 }, { 16782, 10, -4 }, { 18525, 10, -4 }, { -4378, 10, -4 }, { 17174, 10, -4 }, { 7655, 10, -4 }, { -47409, 10, -4 }, { -19269, 10, -4 }, { -194, 10, -2 }, { -34454, 10, -4 }, { 13832, 10, -4 }, { -2824, 10, -4 }, { 32624, 10, -4 }, { 19013, 10, -4 }, { 48782, 10, -4 }, { 41256, 10, -4 }, { 836, 10, -4 }, { 731, 10, -4 }, { 25912, 10, -4 }, { -14967, 10, -4 }, { 15762, 10, -4 }, { 23462, 10, -4 }, { 27893, 10, -4 }, { -12841, 10, -4 }, { 26017, 10, -4 }, { 9327, 10, -4 }, { 1972, 10, -3 }, { 8559, 10, -4 }, { -47769, 10, -4 }, { -56731, 10, -4 }, { -46194, 10, -4 } }, z { { -2008, 10, -4 }, { 9839, 10, -4 }, { -14669, 10, -4 }, { 10194, 10, -4 }, { -10752, 10, -4 }, { 11504, 10, -4 }, { 738, 10, -4 }, { 12068, 10, -4 }, { 4934, 10, -4 }, { 76, 10, -2 }, { 3237, 10, -4 }, { 849, 10, -3 }, { 3342, 10, -4 }, { 11397, 10, -4 }, { 744, 10, -4 }, { 4092, 10, -4 }, { 9896, 10, -4 }, { 677, 10, -3 }, { 14729, 10, -4 }, { 3824, 10, -4 }, { -1364, 10, -4 }, { -4819, 10, -4 }, { 2336, 10, -4 }, { 1738, 10, -4 }, { -818, 10, -4 }, { 2148, 10, -4 }, { 593, 10, -3 }, { -17763, 10, -4 }, { -4908, 10, -4 }, { -2484, 10, -4 }, { 3736, 10, -4 }, { -19957, 10, -4 }, { -9208, 10, -4 }, { -16596, 10, -4 }, { -14171, 10, -4 }, { 15226, 10, -4 }, { -21227, 10, -4 }, { -13767, 10, -4 }, { 21051, 10, -4 }, { 3295, 10, -4 }, { 7498, 10, -4 }, { 1972, 10, -3 }, { 21814, 10, -4 }, { 5787, 10, -4 }, { -3384, 10, -4 }, { 2128, 10, -4 }, { -2404, 10, -4 }, { 16056, 10, -4 }, { -26271, 10, -4 }, { -1413, 10, -4 }, { 2923, 10, -4 }, { -30031, 10, -4 }, { -11049, 10, -4 }, { -22091, 10, -4 }, { -17778, 10, -4 }, { 19819, 10, -4 }, { 22815, 10, -4 }, { 12025, 10, -4 }, { -30328, 10, -4 }, { -24604, 10, -4 }, { -10492, 10, -4 }, { -9023, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F7A4F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1457136, 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 { 51037, 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 { "10006869 2 18337381665946024322", "10675989 125 17899137118297384955", "10693767 8 18130792191939567910", "10906281 52 18263101979512447883", "1100329 8 18194410111585972584", "11135609 187 18410287008696323713", "11135926 11 18341899602247646475", "11513181 2 17771639957653442253", "11763715 3 16773242778022469051", "12838862 33 18338507630203705048", "1361 2 18272094880926970950", "13811026 1 18408321064509693906", "14117953 113 18410580591866519092", "14415360 78 18191859231160634892", "14725015 67 18266745689151434458", "14790565 3 18338254738134343288", "14931854 50 18410586067089978340", "15082195 135 18341889680573038395", "15131766 46 16373278046229228516", "15142383 8 17240196647423455524", "15183329 4 18408605868482113297", "15320294 125 18041262332873004090", "15840311 113 13045946819708433727", "15968369 26 18264508289756665558", "18365409 1 17559667528516273070", "19319366 153 17821727278308090346", "20028762 73 18201723976306540349", "20554085 129 18343007909536201450", "21033648 29 17240773827130633643", "21792965 25 14637362249811823229", "21814621 53 15574723460690713329", "21859007 373 18115012087115639429", "22121540 332 17822555149632741741", "22311459 1 18410862066125908785", "23559900 14 18341898544984676193", "23576562 1 18044382857444828861", "24771293 8 18273498974740749864", "24771750 20 17900561260649216765", "3178227 256 18263945356766231865", "335352 9 18337958986596332132", "3633792 109 18343865528601078857", "4017518 198 17988935509149910142", "484989 97 18194968667946313563", "59755656 215 18407760339323321697", "6004065 56 18272930569893668297", "6371009 1 18410294722294732777", "6371380 46 18336262456939060136" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74656, 10, -2 }, { 1885, 10, -2 }, { 438, 10, -2 }, { 158, 10, -2 }, { 1913, 10, -2 }, { 337, 10, -2 }, { -58, 10, -2 }, { -1064, 10, -2 }, { -713, 10, -2 }, { -343, 10, -2 }, { -53, 10, -2 }, { 54, 10, -2 }, { 7, 10, -2 }, { 118, 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 { 1669487, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3984, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 18, 12, 8, 10, 14, 16, 9, 7, 17, 4, 11, 15, 13, 5, 3, 2, 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 { "50", "1 1.29", "10 0.09", "11 -0.15", "12 -0.14", "14 0.44", "15 -0.15", "16 0.09", "17 0.54", "18 -0.15", "19 0.44", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.01", "23 0.63", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.14", "37 -0.15", "38 0.28", "4 -0.65", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "59 0.15", "6 -0.57", "7 0.32", "8 -0.66" } }, { 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 { 64, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "5 7 9 11 13 15 rings", "5 8 10 12 14 17 rings", "6 13 15 20 21 24 25 rings", "6 22 27 28 31 32 33 rings", "6 26 29 30 34 35 37 rings", "6 9 10 11 12 16 18 rings" } } }, count { heavy-atom 38, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }