PC-Compounds ::= { { id { id cid 53663987 }, 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 }, element { o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 16, 19, 17, 20, 18, 21, 8, 6, 7, 8, 10, 22, 23, 11, 24, 25, 12, 13, 14, 15, 26, 27, 28, 29, 30, 31, 13, 32, 33, 17, 34, 16, 35, 18, 18, 39, 40, 41, 42, 43, 44, 36, 37, 38 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 32, right 13, rtop 9, rbottom 33, parity any, 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, 43, 44 }, conformers { { x { { -39843, 10, -4 }, { -25714, 10, -4 }, { -46023, 10, -4 }, { 3336, 10, -3 }, { 42433, 10, -4 }, { 56135, 10, -4 }, { 40925, 10, -4 }, { 31892, 10, -4 }, { -6494, 10, -4 }, { 60579, 10, -4 }, { 40861, 10, -4 }, { 1815, 10, -3 }, { 753, 10, -3 }, { -957, 10, -3 }, { -16697, 10, -4 }, { -29974, 10, -4 }, { -22846, 10, -4 }, { -33047, 10, -4 }, { -35844, 10, -4 }, { -147, 10, -2 }, { -51113, 10, -4 }, { 56781, 10, -4 }, { 62788, 10, -4 }, { 32034, 10, -4 }, { 49348, 10, -4 }, { 54118, 10, -4 }, { 60284, 10, -4 }, { 70831, 10, -4 }, { 32508, 10, -4 }, { 50105, 10, -4 }, { 39928, 10, -4 }, { 16848, 10, -4 }, { 888, 10, -3 }, { -1522, 10, -4 }, { -13752, 10, -4 }, { -61538, 10, -4 }, { -50749, 10, -4 }, { -45453, 10, -4 }, { -29603, 10, -4 }, { -31114, 10, -4 }, { -44955, 10, -4 }, { -9538, 10, -4 }, { -7904, 10, -4 }, { -18817, 10, -4 } }, y { { -2014, 10, -3 }, { 25603, 10, -4 }, { 6857, 10, -4 }, { -19576, 10, -4 }, { 765, 10, -4 }, { -4145, 10, -4 }, { 14611, 10, -4 }, { -7841, 10, -4 }, { -5448, 10, -4 }, { -10069, 10, -4 }, { 24212, 10, -4 }, { -2148, 10, -4 }, { -9814, 10, -4 }, { 8157, 10, -4 }, { -14919, 10, -4 }, { -10788, 10, -4 }, { 12288, 10, -4 }, { 2816, 10, -4 }, { -33827, 10, -4 }, { 34619, 10, -4 }, { 8787, 10, -4 }, { -11873, 10, -4 }, { 401, 10, -3 }, { 159, 10, -2 }, { 17069, 10, -4 }, { -18396, 10, -4 }, { -2619, 10, -4 }, { -13823, 10, -4 }, { 22178, 10, -4 }, { 23449, 10, -4 }, { 34526, 10, -4 }, { 8016, 10, -4 }, { -20117, 10, -4 }, { 15314, 10, -4 }, { -25362, 10, -4 }, { 11989, 10, -4 }, { -562, 10, -4 }, { 1657, 10, -3 }, { -36417, 10, -4 }, { -36435, 10, -4 }, { -39855, 10, -4 }, { 33718, 10, -4 }, { 33621, 10, -4 }, { 44758, 10, -4 } }, z { { 14, 10, -4 }, { 1255, 10, -4 }, { -478, 10, -4 }, { 5799, 10, -4 }, { -841, 10, -4 }, { -147, 10, -4 }, { -5277, 10, -4 }, { 2351, 10, -4 }, { 2825, 10, -4 }, { -13359, 10, -4 }, { 6439, 10, -4 }, { 109, 10, -3 }, { 3984, 10, -4 }, { 2583, 10, -4 }, { 1959, 10, -4 }, { 852, 10, -4 }, { 1475, 10, -4 }, { 609, 10, -4 }, { 335, 10, -4 }, { 2189, 10, -4 }, { -13657, 10, -4 }, { 7598, 10, -4 }, { 2895, 10, -4 }, { -11482, 10, -4 }, { -1186, 10, -3 }, { -16332, 10, -4 }, { -21374, 10, -4 }, { -12591, 10, -4 }, { 13215, 10, -4 }, { 12255, 10, -4 }, { 2897, 10, -4 }, { -2221, 10, -4 }, { 7187, 10, -4 }, { 3607, 10, -4 }, { 2172, 10, -4 }, { -12867, 10, -4 }, { -19337, 10, -4 }, { -18874, 10, -4 }, { -8286, 10, -4 }, { 9864, 10, -4 }, { -43, 10, -3 }, { 11808, 10, -4 }, { -6345, 10, -4 }, { 1764, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0332D8F30000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 812118, 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 { 25383, 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 { "10014705 185 18114176445714406687", "10366900 7 17988634169173617931", "10411042 1 18194684993820103739", "10498660 4 18409163337508353056", "10616163 171 18411983559206687102", "10906281 52 18200604614215881653", "11045515 52 18115022025959385309", "12107183 9 17614275564284669674", "12236239 1 17676206844808453394", "12390115 104 17985277265996467681", "12403259 226 18341894130053675160", "12596602 18 14057013706360913292", "12916754 54 18272379702036334282", "14790565 3 18195811774237654673", "15183329 4 18337962173852404046", "15196674 1 18338236071836650992", "15961568 22 18263362667666058660", "17349148 13 17603868948562336794", "17492 89 18410012122173896434", "17844677 252 18339369651245265114", "19930381 70 18122623026888446088", "20645477 56 18261112937635394679", "21267235 1 18410022034725592386", "21339142 51 18409725188756988695", "221357 26 18343584010742993660", "22393880 68 18408885148688207790", "2297311 6 18340779194728691231", "23402539 116 18408600379012567454", "23557571 272 18410300241174305079", "23559900 14 18412820304982687728", "3545911 37 18334014977635153398", "4214541 1 18410576163069200354", "474 4 17530973479540709476", "5104073 3 18410574024091169794", "5281201 14 18202009828619738468", "5283173 99 18260254244950714189", "542803 24 16660365883364414910", "58051976 100 18411699876785221286", "58051976 378 18342175527467649934", "59755656 215 18338518539051229094", "59755656 520 16732703848277261451", "67856867 119 18334284401677313450", "9709674 26 18271248192491142686" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40371, 10, -2 }, { 1277, 10, -2 }, { 322, 10, -2 }, { 85, 10, -2 }, { 1148, 10, -2 }, { 9, 10, -1 }, { -23, 10, -2 }, { -168, 10, -2 }, { -357, 10, -2 }, { -252, 10, -2 }, { 35, 10, -2 }, { 23, 10, -2 }, { 3, 10, -2 }, { 72, 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 { 81789, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2373, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 10, 109, 80, 98, 106, 94, 44, 99, 73, 90, 110, 83, 29, 103, 47, 105, 70, 97, 74, 104, 28, 81, 65, 89, 100, 72, 63, 78, 91, 60, 30, 82, 66, 84, 88, 24, 26, 101, 51, 86, 57, 50, 64, 107, 102, 87, 56, 77, 85, 95, 69, 37, 52, 79, 25, 71, 4, 67, 38, 96, 5, 43, 55, 68, 49, 12, 42, 61, 22, 41, 15, 36, 39, 62, 23, 9, 75, 46, 76, 27, 21, 45, 35, 7, 31, 92, 53, 48, 40, 6, 20, 93, 2, 108, 33, 54, 3, 18, 8, 19, 1, 34, 16, 14, 32, 13, 58, 17, 11, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.36", "12 -0.14", "13 -0.18", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 0.08", "19 0.28", "2 -0.36", "20 0.28", "21 0.28", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.66", "6 0.3", "7 0.3", "8 0.62", "9 0.03" } }, { 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 { 8, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 9 14 15 16 17 18 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }