PC-Compounds ::= { { id { id cid 102175 }, 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 }, element { o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 19, 20, 20, 20 }, aid2 { 11, 13, 10, 27, 12, 28, 14, 30, 11, 15, 16, 16, 17, 15, 19, 18, 19, 18, 20, 32, 11, 12, 21, 22, 13, 23, 14, 24, 25, 26, 17, 29, 18, 31, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 5, bottom 10, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 13, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 14, below 24, 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 }, conformers { { x { { 22922, 10, -4 }, { 16019, 10, -4 }, { 3809, 10, -3 }, { 39731, 10, -4 }, { 821, 10, -4 }, { -14268, 10, -4 }, { -1397, 10, -3 }, { -37372, 10, -4 }, { -44059, 10, -4 }, { 20544, 10, -4 }, { 13868, 10, -4 }, { 35173, 10, -4 }, { 35991, 10, -4 }, { 39307, 10, -4 }, { -114, 10, -2 }, { -1441, 10, -4 }, { -20608, 10, -4 }, { -34039, 10, -4 }, { -27279, 10, -4 }, { -58028, 10, -4 }, { 18748, 10, -4 }, { 12382, 10, -4 }, { 41998, 10, -4 }, { 4308, 10, -3 }, { 49065, 10, -4 }, { 31755, 10, -4 }, { 18128, 10, -4 }, { 47392, 10, -4 }, { 6568, 10, -4 }, { 31021, 10, -4 }, { -3031, 10, -3 }, { -41142, 10, -4 }, { -61266, 10, -4 }, { -60324, 10, -4 }, { -63877, 10, -4 } }, y { { -5587, 10, -4 }, { 22363, 10, -4 }, { 20219, 10, -4 }, { -27299, 10, -4 }, { -2026, 10, -4 }, { -17718, 10, -4 }, { 16799, 10, -4 }, { 10507, 10, -4 }, { -11632, 10, -4 }, { 94, 10, -2 }, { 4136, 10, -4 }, { 9056, 10, -4 }, { -3708, 10, -4 }, { -16012, 10, -4 }, { 4027, 10, -4 }, { -15083, 10, -4 }, { -5863, 10, -4 }, { -2241, 10, -4 }, { 19107, 10, -4 }, { -8447, 10, -4 }, { 2751, 10, -4 }, { 11991, 10, -4 }, { 9418, 10, -4 }, { -2818, 10, -4 }, { -14983, 10, -4 }, { -17945, 10, -4 }, { 28289, 10, -4 }, { 1944, 10, -3 }, { -22199, 10, -4 }, { -28081, 10, -4 }, { 29223, 10, -4 }, { -2106, 10, -3 }, { -5124, 10, -4 }, { -624, 10, -4 }, { -17312, 10, -4 } }, z { { -9478, 10, -4 }, { 12045, 10, -4 }, { -3664, 10, -4 }, { -3796, 10, -4 }, { -1611, 10, -4 }, { 3281, 10, -4 }, { -5741, 10, -4 }, { -2855, 10, -4 }, { 3301, 10, -4 }, { 8705, 10, -4 }, { -3908, 10, -4 }, { 4743, 10, -4 }, { -357, 10, -3 }, { 4758, 10, -4 }, { -2542, 10, -4 }, { 1907, 10, -4 }, { 53, 10, -3 }, { 3, 10, -2 }, { -5639, 10, -4 }, { 3233, 10, -4 }, { 17233, 10, -4 }, { -11419, 10, -4 }, { 13281, 10, -4 }, { -1188, 10, -3 }, { 9594, 10, -4 }, { 12439, 10, -4 }, { 463, 10, -3 }, { -6392, 10, -4 }, { 3384, 10, -4 }, { -8052, 10, -4 }, { -8119, 10, -4 }, { 5617, 10, -4 }, { -6683, 10, -4 }, { 10539, 10, -4 }, { 5869, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00018F1F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 488601, 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 { 76743, 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 { "10608611 8 18411132554444342164", "1100329 8 16466706361742871200", "12032990 46 18408044009333769023", "12236239 1 16805317816420166820", "12403259 226 18410568453381572349", "12403259 415 18408036299788689389", "12507560 40 18410568483683551268", "12592029 89 17775008959812631319", "12916754 54 18410295770271235001", "13134695 92 17631433593670816752", "13533116 47 18342458149174352275", "13862211 1 18335137635728378547", "14866123 147 16902718849016136858", "15196674 1 18408885122786301373", "15219456 202 18342172271681803956", "17804303 29 18336830792686115694", "18186145 218 18272093755576681580", "19049666 15 18412259523966586896", "19141452 34 18201159966324839647", "19591789 44 18408883997420785643", "200 152 17774995774483967637", "20510252 161 18410856564378329985", "20645477 70 18342742901443185982", "21267235 1 18408611339922171858", "21279426 13 18336541604517769365", "23402539 116 18338509837795549463", "23559900 14 18409445869431926044", "3004659 81 17970637286411915198", "3286 77 18413670192789362773", "350125 39 18336549313503984981", "3545911 37 18409450327771678396", "4214541 1 18336264548366054308", "43471831 8 18040710330000280219", "474 4 16227467376552477348", "5104073 3 18410292484642509289", "5374978 207 18334292101809947848", "59755656 215 18115305575664119767", "69090 78 18201154446801162895", "7364860 26 18411418428063279598", "77779 3 18408886221955005309", "9709674 26 18408325497037704122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36321, 10, -2 }, { 968, 10, -2 }, { 229, 10, -2 }, { 82, 10, -2 }, { 551, 10, -2 }, { 4, 10, -2 }, { 7, 10, -2 }, { 255, 10, -2 }, { 48, 10, -2 }, { -141, 10, -2 }, { 5, 10, -2 }, { -32, 10, -2 }, { -17, 10, -2 }, { 82, 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 { 78375, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1969, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 22, 33, 9, 5, 35, 10, 13, 23, 2, 8, 7, 29, 21, 27, 34, 18, 30, 1, 19, 31, 32, 17, 28, 16, 26, 25, 20, 15, 4, 24, 12, 11, 6, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.56", "10 0.28", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.11", "16 0.04", "17 0.23", "18 0.41", "19 0.47", "2 -0.68", "20 0.37", "27 0.4", "28 0.4", "29 0.15", "3 -0.68", "30 0.4", "31 0.15", "32 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.57", "8 -0.62", "9 -0.87" } }, { 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 9 cation", "1 9 donor", "3 5 6 16 cation", "3 5 7 15 cation", "3 7 8 19 cation", "5 1 10 11 12 13 rings", "5 5 6 15 16 17 rings", "6 7 8 15 17 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }