PC-Compounds ::= { { id { id cid 156414 }, 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 }, element { cl, f, o, o, o, n, n, 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, 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, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 23, 25, 25, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 34, 34 }, aid2 { 30, 33, 15, 16, 17, 18, 27, 11, 12, 13, 19, 27, 51, 24, 25, 52, 22, 26, 24, 26, 14, 35, 36, 15, 37, 38, 16, 39, 40, 17, 41, 42, 43, 44, 45, 46, 47, 48, 19, 21, 23, 22, 23, 24, 22, 49, 50, 28, 29, 53, 32, 30, 54, 31, 55, 33, 33, 56, 34, 57, 58, 59 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { -67544, 10, -4 }, { -84732, 10, -4 }, { 91082, 10, -4 }, { 25473, 10, -4 }, { -7345, 10, -4 }, { 6873, 10, -3 }, { 10565, 10, -4 }, { -37459, 10, -4 }, { -14035, 10, -4 }, { -35509, 10, -4 }, { 56017, 10, -4 }, { 67541, 10, -4 }, { 79395, 10, -4 }, { 46798, 10, -4 }, { 80954, 10, -4 }, { 92527, 10, -4 }, { 33533, 10, -4 }, { 11901, 10, -4 }, { 443, 10, -3 }, { -15589, 10, -4 }, { 5602, 10, -4 }, { -8151, 10, -4 }, { -9329, 10, -4 }, { -29298, 10, -4 }, { -49438, 10, -4 }, { -27392, 10, -4 }, { 4549, 10, -4 }, { -52238, 10, -4 }, { -58542, 10, -4 }, { -64142, 10, -4 }, { -70445, 10, -4 }, { 14572, 10, -4 }, { -73246, 10, -4 }, { 10765, 10, -4 }, { 51181, 10, -4 }, { 57737, 10, -4 }, { 6008, 10, -3 }, { 64485, 10, -4 }, { 76793, 10, -4 }, { 80763, 10, -4 }, { 447, 10, -2 }, { 51611, 10, -4 }, { 8397, 10, -3 }, { 80245, 10, -4 }, { 100342, 10, -4 }, { 95933, 10, -4 }, { 28557, 10, -4 }, { 35231, 10, -4 }, { 11526, 10, -4 }, { -15501, 10, -4 }, { 20646, 10, -4 }, { -35411, 10, -4 }, { -32071, 10, -4 }, { -45144, 10, -4 }, { -56493, 10, -4 }, { -77535, 10, -4 }, { 25018, 10, -4 }, { 18141, 10, -4 }, { 439, 10, -4 } }, y { { -12959, 10, -4 }, { 8311, 10, -4 }, { 3747, 10, -4 }, { -6562, 10, -4 }, { 31747, 10, -4 }, { -6008, 10, -4 }, { 16935, 10, -4 }, { 607, 10, -4 }, { -32984, 10, -4 }, { -22737, 10, -4 }, { -13142, 10, -4 }, { 5495, 10, -4 }, { -14991, 10, -4 }, { -6129, 10, -4 }, { 12703, 10, -4 }, { -7299, 10, -4 }, { -13466, 10, -4 }, { -7169, 10, -4 }, { 439, 10, -3 }, { -9145, 10, -4 }, { -1965, 10, -3 }, { -20893, 10, -4 }, { 344, 10, -3 }, { -10791, 10, -4 }, { 2529, 10, -4 }, { -33249, 10, -4 }, { 2945, 10, -3 }, { -5245, 10, -4 }, { 12217, 10, -4 }, { -3333, 10, -4 }, { 14131, 10, -4 }, { 40487, 10, -4 }, { 6356, 10, -4 }, { 53205, 10, -4 }, { -1431, 10, -3 }, { -23287, 10, -4 }, { 12649, 10, -4 }, { 2164, 10, -4 }, { -19232, 10, -4 }, { -23272, 10, -4 }, { 4188, 10, -4 }, { -5401, 10, -4 }, { 17012, 10, -4 }, { 20902, 10, -4 }, { -13826, 10, -4 }, { -3677, 10, -4 }, { -13988, 10, -4 }, { -23674, 10, -4 }, { -28638, 10, -4 }, { 12115, 10, -4 }, { 16736, 10, -4 }, { 8143, 10, -4 }, { -43017, 10, -4 }, { -12727, 10, -4 }, { 18341, 10, -4 }, { 21671, 10, -4 }, { 38083, 10, -4 }, { 61154, 10, -4 }, { 56059, 10, -4 } }, z { { -33027, 10, -4 }, { -21579, 10, -4 }, { -2104, 10, -3 }, { 15485, 10, -4 }, { 7815, 10, -4 }, { -6363, 10, -4 }, { 11515, 10, -4 }, { 615, 10, -3 }, { 12132, 10, -4 }, { 8316, 10, -4 }, { -5336, 10, -4 }, { -1543, 10, -3 }, { -10999, 10, -4 }, { 4588, 10, -4 }, { -16441, 10, -4 }, { -12103, 10, -4 }, { 6037, 10, -4 }, { 13653, 10, -4 }, { 11679, 10, -4 }, { 9988, 10, -4 }, { 13786, 10, -4 }, { 11974, 10, -4 }, { 9841, 10, -4 }, { 8213, 10, -4 }, { -914, 10, -4 }, { 10298, 10, -4 }, { 9662, 10, -4 }, { -12152, 10, -4 }, { 3309, 10, -4 }, { -19167, 10, -4 }, { -3708, 10, -4 }, { 10161, 10, -4 }, { -14944, 10, -4 }, { 8599, 10, -4 }, { -15119, 10, -4 }, { -1498, 10, -4 }, { -11828, 10, -4 }, { -25436, 10, -4 }, { -20786, 10, -4 }, { -395, 10, -3 }, { 1532, 10, -4 }, { 14429, 10, -4 }, { -6815, 10, -4 }, { -2366, 10, -3 }, { -16121, 10, -4 }, { -2325, 10, -4 }, { -3736, 10, -4 }, { 9646, 10, -4 }, { 1543, 10, -3 }, { 8143, 10, -4 }, { 12927, 10, -4 }, { 12657, 10, -4 }, { 10432, 10, -4 }, { -15612, 10, -4 }, { 12054, 10, -4 }, { -421, 10, -4 }, { 11807, 10, -4 }, { 8979, 10, -4 }, { 6932, 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 "000262FE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1086302, 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 { 66143, 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 { "10483366 6 18410015420666029720", "10816530 90 18187640341074146368", "11135609 99 15123499346016701556", "11297750 10 17537744439353549906", "11456790 92 12179850502756382822", "12788726 201 18335144133918491586", "13383668 90 17561081380832721277", "13540713 4 18120371214447705299", "13690498 29 18191593162295502963", "13911987 19 18334295336042108979", "14068700 675 17489587848496261504", "15198563 99 18340495444016075484", "15510800 12 14692575454661202206", "1577012 14 17095239237820320930", "16992727 255 18113624469254896148", "16994733 274 15574711409033157092", "2026 5 15051730876624515869", "20642791 239 18261396675896425400", "21756936 100 15357699708306399371", "21814621 53 15358262567564042761", "21987483 16 10518542321914461175", "22224240 67 10809351026931459401", "23389318 12 15913329122548460842", "23559900 14 18269557298632387912", "23576562 1 18268141136187477687", "4353968 344 18198914618000458622", "4561138 5 17603861175584421048", "4616759 239 11530487701578364421", "5104073 3 9150635503019179599", "563151 248 10375861949537543180", "57527452 28 16128654145898468695", "5776283 40 18260545632680418689", "9689198 14 15864072048525510230" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65179, 10, -2 }, { 2582, 10, -2 }, { 416, 10, -2 }, { 226, 10, -2 }, { 302, 10, -1 }, { 573, 10, -2 }, { -163, 10, -2 }, { -29, 10, -1 }, { -2864, 10, -2 }, { 36, 10, -2 }, { 241, 10, -2 }, { -172, 10, -2 }, { -67, 10, -2 }, { 22, 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 { 1387264, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3628, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 20, 52, 50, 8, 16, 38, 40, 35, 23, 31, 25, 43, 32, 19, 49, 17, 44, 46, 10, 27, 45, 22, 21, 39, 41, 29, 1, 12, 37, 14, 18, 42, 9, 3, 51, 48, 36, 28, 6, 47, 15, 11, 26, 13, 34, 5, 24, 4, 30, 7, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.18", "10 -0.62", "11 0.27", "12 0.27", "13 0.27", "15 0.28", "16 0.28", "17 0.28", "18 0.08", "19 0.12", "2 -0.19", "21 -0.15", "22 0.31", "23 -0.15", "24 0.41", "25 0.1", "26 0.47", "27 0.62", "28 -0.15", "29 -0.15", "3 -0.56", "30 0.18", "31 -0.15", "32 -0.14", "33 0.19", "34 -0.3", "4 -0.36", "49 0.15", "5 -0.57", "50 0.15", "51 0.37", "52 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.81", "7 -0.55", "8 -0.6", "9 -0.62" } }, { 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 { 112, 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 3 acceptor", "1 34 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 donor", "3 8 10 24 cation", "3 9 10 26 cation", "6 18 19 20 21 22 23 rings", "6 25 28 29 30 31 33 rings", "6 3 6 12 13 15 16 rings", "6 9 10 20 22 24 26 rings" } } }, count { heavy-atom 34, 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 6 } } }