PC-Compounds ::= { { id { id cid 60190402 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { o, o, o, o, o, n, n, n, n, n, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 21, 51, 20, 22, 27, 31, 10, 29, 12, 13, 20, 14, 17, 22, 16, 19, 41, 20, 28, 46, 30, 12, 13, 14, 15, 34, 35, 36, 37, 38, 39, 16, 18, 17, 21, 40, 19, 23, 24, 42, 43, 26, 25, 44, 27, 45, 27, 47, 48, 49, 50, 29, 30, 32, 33, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 7, top 21, bottom 16, below 40, parity counterclockwise, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 58273, 10, -4 }, { -28026, 10, -4 }, { 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}, { -65102, 10, -4 }, { -52153, 10, -4 }, { -47138, 10, -4 }, { -58704, 10, -4 }, { -42394, 10, -4 } }, y { { -6153, 10, -4 }, { -12145, 10, -4 }, { -46705, 10, -4 }, { 55052, 10, -4 }, { -3794, 10, -4 }, { -12058, 10, -4 }, { -25141, 10, -4 }, { 11431, 10, -4 }, { -6133, 10, -4 }, { 5552, 10, -4 }, { -12563, 10, -4 }, { -16198, 10, -4 }, { -10679, 10, -4 }, { -2407, 10, -3 }, { 256, 10, -4 }, { -1046, 10, -4 }, { -136, 10, -2 }, { 13846, 10, -4 }, { 20691, 10, -4 }, { -10233, 10, -4 }, { -1407, 10, -3 }, { -36971, 10, -4 }, { 21247, 10, -4 }, { 3451, 10, -3 }, { 35067, 10, -4 }, { -37551, 10, -4 }, { 41586, 10, -4 }, { -3352, 10, -4 }, { -9028, 10, -4 }, { 5643, 10, -4 }, { 61149, 10, -4 }, { -19154, 10, -4 }, { 14613, 10, -4 }, { -26799, 10, -4 }, { -10186, 10, -4 }, { -1043, 10, -4 }, { -18688, 10, -4 }, { -33501, 10, -4 }, { -22085, 10, -4 }, { -13898, 10, -4 }, { 13573, 10, -4 }, { -10338, 10, -4 }, { -24301, 10, -4 }, { 16443, 10, -4 }, { 38987, 10, -4 }, { -249, 10, -3 }, { 40703, 10, -4 }, { -30334, 10, -4 }, { -35625, 10, -4 }, { -47554, 10, -4 }, { -663, 10, -3 }, { 71857, 10, -4 }, { 60165, 10, -4 }, { 57432, 10, -4 }, { -27181, 10, -4 }, { -23828, 10, -4 }, { -14635, 10, -4 }, { 8803, 10, -4 }, { 21169, 10, -4 }, { 20974, 10, -4 } }, z { { -13673, 10, -4 }, { 17622, 10, -4 }, { 5297, 10, -4 }, { 6565, 10, -4 }, { 2921, 10, -4 }, { 1553, 10, -4 }, { -1901, 10, -4 }, { 361, 10, -4 }, { -4329, 10, -4 }, { -7334, 10, -4 }, { -3734, 10, -4 }, { 8893, 10, -4 }, { -11266, 10, -4 }, { -9627, 10, -4 }, { -193, 10, -3 }, { -1546, 10, -4 }, { -2617, 10, -4 }, { 118, 10, -4 }, { 1434, 10, -4 }, { 5875, 10, -4 }, { -15481, 10, -4 }, { 5111, 10, -4 }, { 1159, 10, -4 }, { 3572, 10, -4 }, { 3306, 10, -4 }, { 1294, 10, -3 }, { 4471, 10, -4 }, { -3479, 10, -4 }, { 5124, 10, -4 }, { -10997, 10, -4 }, { 7671, 10, -4 }, { 15729, 10, -4 }, { -2181, 10, -3 }, { 11594, 10, -4 }, { 17841, 10, -4 }, { -16179, 10, -4 }, { -18204, 10, -4 }, { -9413, 10, -4 }, { -2008, 10, -3 }, { 5993, 10, -4 }, { 1072, 10, -4 }, { -24137, 10, -4 }, { -17628, 10, -4 }, { 346, 10, -4 }, { 4468, 10, -4 }, { -1275, 10, -3 }, { 4074, 10, -4 }, { 21146, 10, -4 }, { 642, 10, -3 }, { 17216, 10, -4 }, { -21925, 10, -4 }, { 9275, 10, -4 }, { -1601, 10, -4 }, { 16389, 10, -4 }, { 13006, 10, -4 }, { 17498, 10, -4 }, { 25162, 10, -4 }, { -30407, 10, -4 }, { -25244, 10, -4 }, { -18408, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03966EC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 850481, 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 { 71234, 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 { "10411042 1 18267584598546927854", "11456790 92 18116439138092961745", "11720765 8 18339349778152447193", "12166972 35 18060142041978760689", "12293681 4 17762608500075383725", "12788726 201 18192718834853278570", "13140716 1 18050286170039602752", "13402501 40 18260826021141160381", "13540713 5 17684383759131252238", "13583140 156 18336275625636129403", "13782708 43 17967534554523476395", "14790565 3 17473825507747038828", "15081414 286 18342744043651311380", "15198563 99 18126870213390573708", "15351339 4 17970902267964265899", "15419008 47 18186811262135619877", "15439362 3 17981610678359950412", "15629462 23 17547554995218958151", "15927050 60 17909833476728916086", "16988056 13 18410854382313800588", "16992752 21 18121505649046375918", "16994733 274 16081663291413597308", "19301679 30 17978784606774630930", "19311894 1 17763459518292446221", "21033648 29 17968095365450464265", "21279426 13 18043805386618143679", "2132832 1 17988366966547195425", "21792961 116 18188784855448306086", "22122407 14 18271822215988552937", "221357 26 18409163273816988965", "23559900 14 18410856581632045803", "23845131 108 17904483261263722226", "24771293 8 17987500663538856344", "24771750 20 17977965788470322500", "376196 1 17411898766749965632", "4015057 19 18336536141425422211", "508706 21 17749096800152239853", "5265222 85 17472429123658487628", "57124632 79 18125152981615985137", "6697151 62 18191842584152160279", "7399639 24 17830461940033560355", "79837 15 17257926525528657928", "9896288 288 17545305390414045658" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62487, 10, -2 }, { 1322, 10, -2 }, { 673, 10, -2 }, { 133, 10, -2 }, { 2449, 10, -2 }, { 921, 10, -2 }, { 24, 10, -2 }, { -544, 10, -2 }, { 209, 10, -2 }, { -1134, 10, -2 }, { -283, 10, -2 }, { 83, 10, -2 }, { -39, 10, -2 }, { 195, 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 { 1364011, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3429, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 3, 29, 10, 18, 32, 23, 13, 9, 30, 19, 6, 15, 22, 21, 26, 12, 16, 28, 33, 8, 17, 14, 31, 24, 27, 7, 5, 34, 20, 25, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.68", "10 -0.41", "11 0.16", "12 0.22", "13 0.22", "14 0.3", "15 -0.16", "16 -0.33", "17 0.48", "19 -0.15", "2 -0.57", "20 0.69", "21 0.28", "22 0.57", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.06", "27 0.08", "28 0.06", "29 -0.04", "3 -0.57", "30 0.11", "31 0.28", "32 0.18", "33 0.18", "4 -0.36", "41 0.27", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "5 -0.02", "51 0.4", "6 -0.51", "7 -0.66", "8 0.03", "9 -0.49" } }, { 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 { 72, 10, -1 } }, { 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 { "14", "1 1 acceptor", "1 1 donor", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 8 cation", "1 8 donor", "1 9 donor", "4 6 11 12 13 rings", "5 5 10 28 29 30 rings", "5 8 15 16 18 19 rings", "6 18 19 23 24 25 27 rings", "6 7 11 14 15 16 17 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }