PC-Compounds ::= { { id { id cid 49795644 }, 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 }, element { cl, f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 22, 22, 23 }, aid2 { 21, 24, 24, 24, 8, 34, 9, 10, 26, 9, 13, 9, 11, 25, 12, 13, 16, 17, 14, 15, 27, 19, 28, 20, 29, 21, 30, 22, 31, 19, 20, 24, 32, 33, 23, 23, 35, 36 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 25, 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 }, conformers { { x { { 45304, 10, -4 }, { -66943, 10, -4 }, { -59676, 10, -4 }, { -61242, 10, -4 }, { 37678, 10, -4 }, { 5878, 10, -4 }, { 14809, 10, -4 }, { 29933, 10, -4 }, { 17111, 10, -4 }, { -4232, 10, -4 }, { 38823, 10, -4 }, { -17674, 10, -4 }, { 1521, 10, -4 }, { -28465, 10, -4 }, { -19885, 10, -4 }, { 38098, 10, -4 }, { 47642, 10, -4 }, { -43677, 10, -4 }, { -41466, 10, -4 }, { -32886, 10, -4 }, { 46188, 10, -4 }, { 55734, 10, -4 }, { 55006, 10, -4 }, { -57577, 10, -4 }, { 27926, 10, -4 }, { 5239, 10, -4 }, { -3134, 10, -4 }, { -27016, 10, -4 }, { -11684, 10, -4 }, { 31204, 10, -4 }, { 48287, 10, -4 }, { -49733, 10, -4 }, { -34511, 10, -4 }, { 32147, 10, -4 }, { 62585, 10, -4 }, { 61369, 10, -4 } }, y { { -37966, 10, -4 }, { 773, 10, -4 }, { -18855, 10, -4 }, { -13764, 10, -4 }, { 23652, 10, -4 }, { 7158, 10, -4 }, { 23588, 10, -4 }, { 11676, 10, -4 }, { 14408, 10, -4 }, { 12026, 10, -4 }, { 1494, 10, -4 }, { 6802, 10, -4 }, { 22156, 10, -4 }, { 15177, 10, -4 }, { -6621, 10, -4 }, { -1202, 10, -3 }, { 5736, 10, -4 }, { -3296, 10, -4 }, { 10128, 10, -4 }, { -11669, 10, -4 }, { -21295, 10, -4 }, { -3539, 10, -4 }, { -17054, 10, -4 }, { -8694, 10, -4 }, { 7724, 10, -4 }, { -36, 10, -3 }, { 28521, 10, -4 }, { 25688, 10, -4 }, { -13428, 10, -4 }, { -15315, 10, -4 }, { 16204, 10, -4 }, { 16817, 10, -4 }, { -22146, 10, -4 }, { 29637, 10, -4 }, { -241, 10, -4 }, { -24168, 10, -4 } }, z { { 4339, 10, -4 }, { -311, 10, -3 }, { -9002, 10, -4 }, { 12022, 10, -4 }, { 12946, 10, -4 }, { 6651, 10, -4 }, { -5326, 10, -4 }, { 10546, 10, -4 }, { 3796, 10, -4 }, { -1147, 10, -4 }, { 3348, 10, -4 }, { -892, 10, -4 }, { -8451, 10, -4 }, { -3722, 10, -4 }, { 2192, 10, -4 }, { 6724, 10, -4 }, { -6595, 10, -4 }, { -389, 10, -4 }, { -3473, 10, -4 }, { 2444, 10, -4 }, { 16, 10, -3 }, { -13158, 10, -4 }, { -9783, 10, -4 }, { -12, 10, -3 }, { 20596, 10, -4 }, { 13391, 10, -4 }, { -15844, 10, -4 }, { -6096, 10, -4 }, { 4335, 10, -4 }, { 14465, 10, -4 }, { -9437, 10, -4 }, { -5695, 10, -4 }, { 4833, 10, -4 }, { 18258, 10, -4 }, { -20913, 10, -4 }, { -14985, 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 "02F7D23C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 452796, 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 { 35522, 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 { "117089 54 17699584545681538718", "12107183 9 18055924194973661929", "12166972 35 18201442514637199169", "12422481 6 17489590073742696383", "12516196 113 18343021099222647536", "12596602 18 17275106162589394811", "12616971 3 16200145512923421565", "12633257 1 16128649773453156988", "13073987 5 18272368655038012536", "13150687 139 17969242178202204412", "13402501 40 18409452470670591982", "13533116 47 18130506426348186664", "13551218 46 18413106178243383607", "13685833 64 18343302565630178344", "13911852 28 18339077081962015902", "13914758 101 17632579310926008849", "13955234 65 18201150074835997728", "14211702 104 18196655318641436135", "14216079 64 18410572882115281799", "14341114 176 18340771532839357633", "14347332 77 18410569557478213829", "14528608 73 8790889588136234169", "14617045 38 18409454691252885150", "14739800 52 10591773030086394799", "14866123 147 17764870195378090152", "14931854 50 18114752512815312174", "15110567 62 18409730638686158122", "15183329 4 18336265661189832361", "15238133 3 10519688000789467994", "15348495 7 11959720590582711044", "15537594 2 18343863329556412502", "17349148 13 17489591172985187549", "17844677 252 18343024393167560969", "1813 80 17458339749594060932", "18222031 100 18186799192570889212", "19784866 240 18341338837831594713", "1979834 28 17060055896465526934", "20403669 9 18341615884686538870", "20567600 247 18410856555513984646", "20645477 70 18272369785120481788", "21033650 10 16444189699304425036", "21130935 74 18272370923519118979", "21150785 3 13479135735577859825", "21267235 1 18261398879863344409", "21279426 13 18335411323628467573", "21315763 76 10665228163580630422", "21641784 216 15574708054431714765", "21682296 61 18412267203605813547", "221357 26 18408321077336508376", "2215653 11 18408880737656120023", "22224240 67 18056465374407876616", "22849339 104 16443360800934088043", "22950370 63 18336550413110870108", "23016692 55 18409174302749614652", "23522609 53 18124629489448562193", "23559900 14 18335699507233441465", "23569914 152 17544719393739233375", "239999 70 18114176488817521968", "270888 7 8646182854658175382", "2748736 6 9007056842595784087", "2838139 119 9439405692351643875", "3004659 81 18041279873092230986", "3089732 80 18335425677066617275", "312425 54 17846499266233045155", "33382 64 18342179951288895328", "3421961 26 18341607110395270880", "345986 75 17703789168054643050", "34797466 226 16298395668483518023", "4073 2 18266740370994946122", "439807 62 18260832540516490962", "46194498 28 17458347480856648676", "465052 167 18131918143981395684", "474 4 8934997079799364052", "5104073 3 17917709059174942944", "5372103 7 15503521407569742326", "543368 44 11241968188244012095", "57724786 102 11167638986066721954", "59755656 215 18333726897700406983", "7808743 9 9221500123558678286", "8863177 126 18341895229085150842", "960060 61 18113905948795423956" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45813, 10, -2 }, { 1642, 10, -2 }, { 298, 10, -2 }, { 102, 10, -2 }, { 1302, 10, -2 }, { 134, 10, -2 }, { 1, 10, -2 }, { 111, 10, -1 }, { -207, 10, -2 }, { -325, 10, -2 }, { 25, 10, -2 }, { -8, 10, -1 }, { -1, 10, -1 }, { 59, 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 { 996721, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2529, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 12, 8, 30, 31, 17, 29, 15, 21, 11, 24, 25, 20, 33, 19, 13, 10, 34, 3, 23, 22, 18, 27, 28, 26, 16, 7, 5, 4, 9, 2, 14, 6 } } } } }, 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 -0.18", "10 -0.2", "11 -0.14", "12 0.05", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.18", "22 -0.15", "23 -0.15", "24 1.16", "26 0.27", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "4 -0.34", "5 -0.68", "6 0.03", "7 -0.57", "8 0.6", "9 0.01" } }, { 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 { 4, 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 { "7", "1 5 acceptor", "1 5 donor", "1 6 donor", "3 6 7 9 cation", "5 6 7 9 10 13 rings", "6 11 16 17 21 22 23 rings", "6 12 14 15 18 19 20 rings" } } }, count { heavy-atom 24, 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 2 } } }