PC-Compound ::= { id { id cid 46916263 }, 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 }, element { s, s, o, o, o, o, n, n, 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, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 12, 16, 18, 10, 13, 17, 35, 17, 19, 16, 18, 34, 18, 19, 36, 10, 11, 26, 27, 15, 28, 12, 14, 13, 29, 30, 16, 17, 31, 32, 33, 20, 21, 22, 23, 37, 24, 38, 25, 39, 25, 40, 41 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 9, bottom 15, below 28, parity any, 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 }, conformers { { x { { 19939, 10, -4 }, { -7834, 10, -4 }, { 58919, 10, -4 }, { 25814, 10, -4 }, { 5979, 10, -4 }, { -24338, 10, -4 }, { -1659, 10, -4 }, { -24623, 10, -4 }, { 46841, 10, -4 }, { 58721, 10, -4 }, { 34415, 10, -4 }, { 35201, 10, -4 }, { 47951, 10, -4 }, { 20919, 10, -4 }, { 71948, 10, -4 }, { 12011, 10, -4 }, { 16683, 10, -4 }, { -11061, 10, -4 }, { -30438, 10, -4 }, { -45284, 10, -4 }, { -52092, 10, -4 }, { -52424, 10, -4 }, { -6604, 10, -3 }, { -6637, 10, -3 }, { -73178, 10, -4 }, { 48752, 10, -4 }, { 45719, 10, -4 }, { 5783, 10, -3 }, { 49477, 10, -4 }, { 48145, 10, -4 }, { 73498, 10, -4 }, { 80302, 10, -4 }, { 72378, 10, -4 }, { -5771, 10, -4 }, { 22754, 10, -4 }, { -30867, 10, -4 }, { -46716, 10, -4 }, { -47584, 10, -4 }, { -71343, 10, -4 }, { -71935, 10, -4 }, { -84038, 10, -4 } }, y { { 18792, 10, -4 }, { 29893, 10, -4 }, { 10942, 10, -4 }, { -2603, 10, -3 }, { -24838, 10, -4 }, { -11283, 10, -4 }, { 4553, 10, -4 }, { 10763, 10, -4 }, { -10076, 10, -4 }, { -2834, 10, -4 }, { -1949, 10, -4 }, { 11406, 10, -4 }, { 18637, 10, -4 }, { -6153, 10, -4 }, { -9175, 10, -4 }, { 415, 10, -3 }, { -19444, 10, -4 }, { 14499, 10, -4 }, { -1324, 10, -4 }, { -1542, 10, -4 }, { -10044, 10, -4 }, { 6747, 10, -4 }, { -10257, 10, -4 }, { 6535, 10, -4 }, { -1967, 10, -4 }, { -11249, 10, -4 }, { -20033, 10, -4 }, { -3149, 10, -4 }, { 20029, 10, -4 }, { 28429, 10, -4 }, { -8479, 10, -4 }, { -3878, 10, -4 }, { -19701, 10, -4 }, { -4736, 10, -4 }, { -3505, 10, -3 }, { 18374, 10, -4 }, { -16549, 10, -4 }, { 1323, 10, -3 }, { -16873, 10, -4 }, { 12918, 10, -4 }, { -2146, 10, -4 } }, z { { -4807, 10, -4 }, { 9618, 10, -4 }, { -1079, 10, -4 }, { 12828, 10, -4 }, { 1789, 10, -4 }, { -5096, 10, -4 }, { -121, 10, -4 }, { 2848, 10, -4 }, { 1346, 10, -4 }, { -53, 10, -2 }, { -277, 10, -4 }, { -3642, 10, -4 }, { -6387, 10, -4 }, { 1461, 10, -4 }, { -1247, 10, -4 }, { -703, 10, -4 }, { 5083, 10, -4 }, { 3759, 10, -4 }, { -1317, 10, -4 }, { -1397, 10, -4 }, { -10112, 10, -4 }, { 7255, 10, -4 }, { -10174, 10, -4 }, { 7194, 10, -4 }, { -152, 10, -3 }, { 12088, 10, -4 }, { -308, 10, -3 }, { -16241, 10, -4 }, { -17145, 10, -4 }, { -1508, 10, -4 }, { 9577, 10, -4 }, { -5951, 10, -4 }, { -42, 10, -2 }, { -629, 10, -4 }, { 15175, 10, -4 }, { 5326, 10, -4 }, { -16961, 10, -4 }, { 14495, 10, -4 }, { -16961, 10, -4 }, { 13994, 10, -4 }, { -1554, 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 "02CBE2A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 810694, 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 { 55975, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "10299344 5 18333729113813653021", "10411042 1 17983019148824213418", "11315181 36 17676203555744271513", "11524674 6 15429756168594060357", "11578080 2 12678308532914809214", "11719270 70 18342745126146646034", "12166972 35 18273493468529379244", "12236239 1 18259983764620665637", "12516196 113 18187085040283074313", "12596602 18 17386008334748681337", "12788726 201 18041838532162373217", "12838862 33 18339379499193837656", "13533116 47 17988367065468878938", "13836976 161 18201715137659484110", "14394314 77 18335134332708916777", "14464042 87 18261107486926543217", "15131766 46 15552171275568402436", "15183329 4 18341619222324241317", "15439362 3 18049444738534144233", "15537594 2 18334861615059161367", "15927050 60 17466231829410338824", "16993438 75 17915170218450492011", "17492 89 18121218946175912058", "18608769 82 18128811959689201107", "18681886 176 18187372008169314426", "19319366 153 18271814513952076530", "20028762 73 18260829315323203678", "20511986 3 18260840289032923981", "21033648 29 12391217255078469628", "21267235 1 18409161130000592924", "21315763 178 18408604769101886693", "21521721 280 18341327795565726344", "21623969 137 18201707445673951971", "22224240 67 18342179934383436584", "23035841 295 18187364333215542205", "23522609 53 18117247351505870817", "23559900 14 18270122288880143905", "255183 451 18119807173916345694", "29717793 49 18259979371222498044", "3004659 81 18342178864351153712", "335352 9 18342733019477565134", "34797466 226 16950277383015392908", "350125 39 18411136969971441744", "351380 3 18114185224806888431", "4073 2 17988074496517802547", "4098825 35 17845942947767235501", "4325135 7 18410012147689531287", "4340502 62 16845856788735415010", "5486654 2 18409725132458326620", "999808 66 18200584801753454187" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48875, 10, -2 }, { 1892, 10, -2 }, { 241, 10, -2 }, { 91, 10, -2 }, { 1223, 10, -2 }, { 42, 10, -2 }, { -3, 10, -2 }, { -345, 10, -2 }, { 272, 10, -2 }, { -145, 10, -2 }, { -57, 10, -2 }, { 4, 10, -1 }, { -6, 10, -2 }, { -175, 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 { 1026683, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2758, 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 { 1, 9, 11, 19, 8, 16, 23, 5, 13, 18, 21, 17, 12, 2, 20, 6, 22, 3, 4, 14, 15, 10, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.08", "10 0.28", "11 -0.18", "12 -0.14", "13 0.46", "14 -0.09", "16 0.1", "17 0.81", "18 0.5", "19 0.54", "2 -0.38", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.56", "34 0.37", "35 0.5", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.49", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 4 5 17 anion", "5 1 11 12 14 16 rings", "6 20 21 22 23 24 25 rings", "6 3 9 10 11 12 13 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } }