PC-Compounds ::= { { id { id cid 46889691 }, 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, 66, 67, 68, 69, 70, 71, 72 }, element { cl, f, f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 40, 40, 41, 41, 42 }, aid2 { 36, 38, 38, 38, 39, 39, 39, 18, 56, 24, 13, 16, 19, 19, 26, 23, 24, 32, 14, 18, 43, 15, 44, 45, 17, 46, 47, 17, 48, 49, 50, 51, 52, 53, 21, 24, 25, 27, 28, 22, 54, 23, 29, 26, 30, 31, 55, 57, 58, 59, 60, 61, 62, 36, 37, 33, 63, 34, 64, 65, 66, 67, 35, 39, 35, 38, 68, 40, 41, 69, 42, 70, 42, 71, 72 }, order { single, single, single, single, single, single, single, single, single, double, 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, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 10, top 14, bottom 18, below 43, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 7917, 10, -4 }, { -55167, 10, -4 }, { -54941, 10, -4 }, { -69682, 10, -4 }, { -2925, 10, -3 }, { -50445, 10, -4 }, { -35706, 10, -4 }, { 48807, 10, -4 }, { 2352, 10, -4 }, { 54632, 10, -4 }, { 37558, 10, -4 }, { 1013, 10, -4 }, { 59299, 10, -4 }, { 72007, 10, -4 }, { 82683, 10, -4 }, { 64467, 10, -4 }, { 7689, 10, -3 }, { 61455, 10, -4 }, { 4104, 10, -3 }, { -19584, 10, -4 }, { 31951, 10, -4 }, { 18418, 10, -4 }, { 14443, 10, -4 }, { -4653, 10, -4 }, { -2938, 10, -3 }, { 24316, 10, -4 }, { -21271, 10, -4 }, { -22651, 10, -4 }, { 8713, 10, -4 }, { -29467, 10, -4 }, { -38197, 10, -4 }, { -7574, 10, -4 }, { -3837, 10, -3 }, { -47099, 10, -4 }, { -47187, 10, -4 }, { 3365, 10, -4 }, { 4743, 10, -4 }, { -56529, 10, -4 }, { -38461, 10, -4 }, { -5955, 10, -4 }, { -4577, 10, -4 }, { -9926, 10, -4 }, { 51859, 10, -4 }, { 76144, 10, -4 }, { 69304, 10, -4 }, { 86498, 10, -4 }, { 91174, 10, -4 }, { 672, 10, -2 }, { 60197, 10, -4 }, { 74278, 10, -4 }, { 84455, 10, -4 }, { 66703, 10, -4 }, { 67142, 10, -4 }, { 35134, 10, -4 }, { 21911, 10, -4 }, { 50357, 10, -4 }, { -30611, 10, -4 }, { -21646, 10, -4 }, { -1311, 10, -3 }, { -20243, 10, -4 }, { -33232, 10, -4 }, { -16766, 10, -4 }, { -22477, 10, -4 }, { -3841, 10, -3 }, { -13092, 10, -4 }, { -1162, 10, -4 }, { -14272, 10, -4 }, { -54123, 10, -4 }, { 8916, 10, -4 }, { -10209, 10, -4 }, { -7643, 10, -4 }, { -17182, 10, -4 } }, y { { -19828, 10, -4 }, { 204, 10, -2 }, { -7, 10, -2 }, { 6802, 10, -4 }, { -23273, 10, -4 }, { -25622, 10, -4 }, { -33117, 10, -4 }, { -6488, 10, -4 }, { 19476, 10, -4 }, { 2676, 10, -4 }, { 1827, 10, -3 }, { 15671, 10, -4 }, { -9574, 10, -4 }, { -14914, 10, -4 }, { -4196, 10, -4 }, { 13277, 10, -4 }, { 766, 10, -3 }, { -6913, 10, -4 }, { 5968, 10, -4 }, { 23855, 10, -4 }, { -373, 10, -3 }, { -601, 10, -4 }, { 11952, 10, -4 }, { 19476, 10, -4 }, { 12908, 10, -4 }, { 20948, 10, -4 }, { 37617, 10, -4 }, { 26321, 10, -4 }, { -10587, 10, -4 }, { 571, 10, -4 }, { 15292, 10, -4 }, { 15725, 10, -4 }, { -938, 10, -3 }, { 5342, 10, -4 }, { -6995, 10, -4 }, { -19736, 10, -4 }, { -1088, 10, -3 }, { 7882, 10, -4 }, { -22574, 10, -4 }, { -29182, 10, -4 }, { -20324, 10, -4 }, { -29476, 10, -4 }, { -17583, 10, -4 }, { -23319, 10, -4 }, { -1888, 10, -3 }, { -911, 10, -4 }, { -8353, 10, -4 }, { 18218, 10, -4 }, { 20964, 10, -4 }, { 4489, 10, -4 }, { 15529, 10, -4 }, { 2484, 10, -4 }, { -15072, 10, -4 }, { -13404, 10, -4 }, { 30951, 10, -4 }, { -4906, 10, -4 }, { 42377, 10, -4 }, { 37847, 10, -4 }, { 44343, 10, -4 }, { 17726, 10, -4 }, { 28746, 10, -4 }, { 3474, 10, -3 }, { -1419, 10, -4 }, { 24811, 10, -4 }, { 24913, 10, -4 }, { 15258, 10, -4 }, { 7128, 10, -4 }, { -14756, 10, -4 }, { -3963, 10, -4 }, { -36393, 10, -4 }, { -20576, 10, -4 }, { -3683, 10, -3 } }, z { { 1501, 10, -3 }, { -23014, 10, -4 }, { -28257, 10, -4 }, { -14227, 10, -4 }, { 27574, 10, -4 }, { 23327, 10, -4 }, { 9293, 10, -4 }, { 23949, 10, -4 }, { 21525, 10, -4 }, { -4111, 10, -4 }, { 981, 10, -4 }, { -1369, 10, -4 }, { 271, 10, -3 }, { -407, 10, -3 }, { -5948, 10, -4 }, { -6662, 10, -4 }, { -1353, 10, -3 }, { 17647, 10, -4 }, { -3416, 10, -4 }, { 12535, 10, -4 }, { -7332, 10, -4 }, { -6695, 10, -4 }, { -2226, 10, -4 }, { 11302, 10, -4 }, { 8099, 10, -4 }, { 1463, 10, -4 }, { 5661, 10, -4 }, { 27586, 10, -4 }, { -10742, 10, -4 }, { 14607, 10, -4 }, { -2445, 10, -4 }, { -13607, 10, -4 }, { 10572, 10, -4 }, { -6479, 10, -4 }, { 29, 10, -4 }, { -1675, 10, -4 }, { -24109, 10, -4 }, { -17749, 10, -4 }, { 17528, 10, -4 }, { -5977, 10, -4 }, { -28412, 10, -4 }, { -19345, 10, -4 }, { 1831, 10, -4 }, { 1625, 10, -4 }, { -13949, 10, -4 }, { 379, 10, -3 }, { -11488, 10, -4 }, { 2734, 10, -4 }, { -13229, 10, -4 }, { -23707, 10, -4 }, { -14484, 10, -4 }, { 19591, 10, -4 }, { 2223, 10, -3 }, { -11105, 10, -4 }, { 4941, 10, -4 }, { 33417, 10, -4 }, { 8941, 10, -4 }, { -5187, 10, -4 }, { 8595, 10, -4 }, { 33945, 10, -4 }, { 29179, 10, -4 }, { 31453, 10, -4 }, { 2268, 10, -3 }, { -7621, 10, -4 }, { -14744, 10, -4 }, { -2246, 10, -3 }, { -13431, 10, -4 }, { -3119, 10, -4 }, { -31391, 10, -4 }, { 955, 10, -4 }, { -38827, 10, -4 }, { -22694, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB7ADB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 15407, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45671, 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 { "10032420 55 18197194998161165937", "10930396 42 17913453996994765512", "11007060 377 17561079233264605104", "11135926 11 18335990778819174715", "11513181 2 17416134879702602743", "11578080 2 16806434808686378127", "12106331 60 18342462521355763408", "12128747 34 18187372043009471186", "12422481 6 18059873782458651266", "131258 38 17327460731622925250", "13383668 90 17167865265967863983", "13811026 1 18410292536456357762", "14040222 275 16056332721549030816", "15131766 46 16952835001954737124", "15324884 4 18051395551951319785", "15328829 1 18263376927173214228", "21796203 349 17842868734240044473", "23559900 14 18335699494000880481", "3383291 50 17846776304714351950", "392239 28 18129400317808711259", "469060 322 17203892950769419481", "57527295 17 18200015241929656293", "57527358 35 17169565210060541165", "57527452 28 17060334141969209365", "6009941 240 17894349986298389102", "70634741 139 17969233389786525368", "77296 10 17749680695891107828", "9896288 288 17488196901857288521" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 79589, 10, -2 }, { 1709, 10, -2 }, { 356, 10, -2 }, { 259, 10, -2 }, { 2449, 10, -2 }, { 11, 10, -2 }, { 46, 10, -2 }, { -53, 10, -2 }, { -311, 10, -2 }, { -332, 10, -2 }, { 7, 10, -1 }, { -309, 10, -2 }, { -97, 10, -2 }, { 76, 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 { 1712676, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4434, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 44, 16, 77, 67, 59, 46, 41, 32, 52, 61, 76, 63, 71, 5, 55, 9, 24, 75, 33, 64, 56, 60, 23, 18, 58, 50, 12, 42, 74, 47, 53, 70, 54, 39, 2, 78, 69, 65, 57, 25, 66, 48, 26, 7, 30, 17, 19, 35, 79, 28, 15, 20, 31, 43, 8, 73, 62, 21, 37, 22, 14, 68, 3, 38, 40, 45, 51, 6, 10, 29, 13, 4, 34, 11, 27, 36, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.18", "10 -0.84", "11 -0.62", "12 -0.48", "13 0.37", "16 0.37", "18 0.28", "19 0.41", "2 -0.34", "20 0.2", "21 -0.15", "23 0.12", "24 0.57", "25 -0.14", "26 0.16", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.3", "33 -0.14", "34 -0.14", "35 -0.15", "36 0.18", "37 -0.15", "38 1.16", "39 1.16", "4 -0.34", "40 -0.15", "41 -0.15", "42 -0.15", "5 -0.34", "54 0.15", "55 0.15", "56 0.4", "6 -0.34", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.34", "70 0.15", "71 0.15", "72 0.15", "8 -0.68", "9 -0.57" } }, { 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 { 102, 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 8 acceptor", "1 8 donor", "1 9 acceptor", "3 10 11 19 cation", "3 20 27 28 hydrophobe", "6 10 13 14 15 16 17 rings", "6 11 19 21 22 23 26 rings", "6 25 30 31 33 34 35 rings", "6 29 36 37 40 41 42 rings" } } }, count { heavy-atom 42, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }