PC-Compounds ::= { { id { id cid 52239274 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 8, 9, 18, 25, 20, 26, 11, 8, 10, 24, 8, 11, 24, 27, 10, 13, 14, 15, 16, 17, 19, 21, 28, 22, 29, 16, 30, 31, 18, 32, 20, 23, 33, 23, 22, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, double, double, single, triple, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 24, below 27, parity clockwise, type tetrahedral }, planar { left 15, ltop 11, lbottom 30, right 16, rtop 31, rbottom 12, parity opposite, type planar } }, 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 }, conformers { { x { { 27245, 10, -4 }, { -36271, 10, -4 }, { -60761, 10, -4 }, { 9388, 10, -4 }, { 31651, 10, -4 }, { 40877, 10, -4 }, { 22096, 10, -4 }, { 27144, 10, -4 }, { 33912, 10, -4 }, { 35571, 10, -4 }, { 9595, 10, -4 }, { -26057, 10, -4 }, { 37424, 10, -4 }, { 40936, 10, -4 }, { -2378, 10, -4 }, { -13766, 10, -4 }, { -25403, 10, -4 }, { -37037, 10, -4 }, { -38346, 10, -4 }, { -49326, 10, -4 }, { 4271, 10, -3 }, { 44452, 10, -4 }, { -4998, 10, -3 }, { 32556, 10, -4 }, { -23331, 10, -4 }, { -72902, 10, -4 }, { 18885, 10, -4 }, { 36092, 10, -4 }, { 42339, 10, -4 }, { -1354, 10, -4 }, { -14405, 10, -4 }, { -15708, 10, -4 }, { -39033, 10, -4 }, { 45493, 10, -4 }, { 48578, 10, -4 }, { -59163, 10, -4 }, { -19002, 10, -4 }, { -16674, 10, -4 }, { -24614, 10, -4 }, { -7282, 10, -3 }, { -75214, 10, -4 }, { -80962, 10, -4 } }, y { { 4507, 10, -4 }, { 22834, 10, -4 }, { 12144, 10, -4 }, { -33985, 10, -4 }, { -3635, 10, -4 }, { -3939, 10, -3 }, { -2091, 10, -3 }, { -7356, 10, -4 }, { 15865, 10, -4 }, { 9663, 10, -4 }, { -24665, 10, -4 }, { -10324, 10, -4 }, { 29296, 10, -4 }, { 17191, 10, -4 }, { -15943, 10, -4 }, { -18329, 10, -4 }, { 2619, 10, -4 }, { 10203, 10, -4 }, { -15685, 10, -4 }, { 4842, 10, -4 }, { 36521, 10, -4 }, { 30567, 10, -4 }, { -8103, 10, -4 }, { -31405, 10, -4 }, { 2756, 10, -3 }, { 592, 10, -3 }, { -21545, 10, -4 }, { 3401, 10, -3 }, { 1264, 10, -3 }, { -8057, 10, -4 }, { -2663, 10, -3 }, { 6648, 10, -4 }, { -25763, 10, -4 }, { 46931, 10, -4 }, { 36344, 10, -4 }, { -12914, 10, -4 }, { 21612, 10, -4 }, { 28314, 10, -4 }, { 3772, 10, -3 }, { 3683, 10, -4 }, { -2891, 10, -4 }, { 1314, 10, -3 } }, z { { 17191, 10, -4 }, { 8074, 10, -4 }, { 407, 10, -4 }, { -8274, 10, -4 }, { -6882, 10, -4 }, { 5036, 10, -4 }, { 7964, 10, -4 }, { 487, 10, -3 }, { 6063, 10, -4 }, { -6357, 10, -4 }, { -255, 10, -4 }, { -3441, 10, -4 }, { 8172, 10, -4 }, { -17028, 10, -4 }, { 1832, 10, -4 }, { -4819, 10, -4 }, { 1717, 10, -4 }, { 3025, 10, -4 }, { -729, 10, -3 }, { -822, 10, -4 }, { -2554, 10, -4 }, { -14998, 10, -4 }, { -5978, 10, -4 }, { 634, 10, -3 }, { 11766, 10, -4 }, { -3757, 10, -4 }, { 18466, 10, -4 }, { 1786, 10, -3 }, { -26791, 10, -4 }, { 9177, 10, -4 }, { -11813, 10, -4 }, { 4347, 10, -4 }, { -11317, 10, -4 }, { -1134, 10, -4 }, { -23224, 10, -4 }, { -9164, 10, -4 }, { 19883, 10, -4 }, { 3099, 10, -4 }, { 15645, 10, -4 }, { -14479, 10, -4 }, { 2327, 10, -4 }, { -2081, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031D1BAA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 801936, 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 { 40675, 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 18335998493551103534", "10498660 4 18269839868398490560", "10670039 82 18339085998757403284", "10906281 52 18059585642673346167", "10937287 8 18120094133391245366", "11720765 8 17846230921482951028", "12166972 35 18199463255935965522", "13533116 47 18409448059981330365", "13560911 43 18189331273370413752", "13590594 115 17974572399381695002", "13617811 41 18340194281120354561", "13878862 14 18116690981515063621", "13965767 371 17896864634189818092", "14114211 68 18263100940468329276", "14251764 75 18190466154101935852", "14528608 73 18342173397416805951", "14537116 161 17131835357348897457", "14739800 52 18200861981071525528", "14840074 17 18041002886071930869", "14848178 96 18337109063706894340", "14849402 71 18334576815857060162", "14931854 50 18200603586943803292", "15198563 99 17334215022862368119", "15342168 16 18334572481812896671", "20567600 9 18409457985640221788", "21133410 127 18040710381371739628", "21133410 221 16190840603985254592", "21315764 268 18262512577530670551", "23559900 14 18341041913778840963", "245318 6 18115316694753889236", "34797466 226 15482377751591099467", "397830 11 17968390004955793747", "474 4 18260266347767718267", "5312544 6 18410292514474995521", "5895379 119 17772196314631753338", "6086070 43 17608912206641276367", "67856867 119 18410848850237297051", "7288768 16 17823975838877676906", "7808743 9 18050282867267962656", "9849439 229 18196078053007388976", "9981440 41 18192145125948616330" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51135, 10, -2 }, { 1405, 10, -2 }, { 473, 10, -2 }, { 124, 10, -2 }, { 1895, 10, -2 }, { 146, 10, -2 }, { -2, 10, -2 }, { -881, 10, -2 }, { -23, 10, -1 }, { -692, 10, -2 }, { 21, 10, -2 }, { -127, 10, -2 }, { -56, 10, -2 }, { -228, 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 { 1091291, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2854, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 83, 15, 29, 14, 79, 12, 31, 11, 59, 92, 89, 33, 107, 51, 106, 34, 55, 58, 25, 61, 32, 62, 10, 37, 71, 50, 21, 8, 96, 27, 72, 85, 47, 3, 105, 68, 38, 6, 18, 86, 45, 48, 13, 22, 43, 93, 99, 80, 82, 5, 57, 87, 108, 64, 63, 104, 76, 2, 39, 4, 41, 103, 88, 73, 26, 20, 98, 81, 65, 17, 9, 54, 97, 53, 70, 90, 102, 7, 75, 19, 95, 52, 67, 30, 40, 16, 77, 94, 42, 91, 84, 66, 24, 46, 69, 101, 74, 28, 23, 44, 49, 36, 78, 100, 56, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 0.23", "11 0.49", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.18", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.36", "25 0.28", "26 0.28", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.57", "6 -0.56", "7 0.44", "8 0.2", "9 0.04" } }, { 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 { 6, 10, 0 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 5 8 9 10 rings", "6 12 17 18 19 20 23 rings", "6 9 10 13 14 21 22 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }