PC-Compounds ::= { { id { id cid 54688361 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 21, 22, 24, 24, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 8, 12, 22, 25, 19, 23, 49, 27, 50, 25, 19, 20, 43, 9, 13, 14, 10, 30, 31, 11, 32, 33, 12, 15, 16, 34, 35, 36, 37, 38, 39, 17, 40, 18, 41, 18, 19, 42, 23, 25, 22, 23, 26, 24, 27, 29, 28, 44, 28, 45, 46, 47, 48 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -61018, 10, -4 }, { 35734, 10, -4 }, { 243, 10, -4 }, { 18627, 10, -4 }, { 79705, 10, -4 }, { 15016, 10, -4 }, { 2354, 10, -4 }, { -67424, 10, -4 }, { -60518, 10, -4 }, { -45783, 10, -4 }, { -39494, 10, -4 }, { -47336, 10, -4 }, { -68004, 10, -4 }, { -81781, 10, -4 }, { -25543, 10, -4 }, { -41293, 10, -4 }, { -19535, 10, -4 }, { -27411, 10, -4 }, { -5049, 10, -4 }, { 15989, 10, -4 }, { 38225, 10, -4 }, { 43846, 10, -4 }, { 23584, 10, -4 }, { 57643, 10, -4 }, { 21893, 10, -4 }, { 4703, 10, -3 }, { 66189, 10, -4 }, { 60892, 10, -4 }, { 63218, 10, -4 }, { -65502, 10, -4 }, { -61198, 10, -4 }, { -4461, 10, -3 }, { -4074, 10, -3 }, { -58031, 10, -4 }, { -73048, 10, -4 }, { -73381, 10, -4 }, { -8762, 10, -3 }, { -81789, 10, -4 }, { -86931, 10, -4 }, { -19603, 10, -4 }, { -47357, 10, -4 }, { -22939, 10, -4 }, { -2413, 10, -4 }, { 43262, 10, -4 }, { 67432, 10, -4 }, { 62086, 10, -4 }, { 73832, 10, -4 }, { 58027, 10, -4 }, { 8935, 10, -4 }, { 8397, 10, -3 } }, y { { 3108, 10, -4 }, { -16492, 10, -4 }, { 15088, 10, -4 }, { 19954, 10, -4 }, { 1009, 10, -4 }, { -25058, 10, -4 }, { -2051, 10, -4 }, { -3995, 10, -4 }, { -1347, 10, -4 }, { -5138, 10, -4 }, { 9, 10, -3 }, { 3767, 10, -4 }, { -18933, 10, -4 }, { 1425, 10, -4 }, { 1041, 10, -4 }, { 8656, 10, -4 }, { 5837, 10, -4 }, { 9677, 10, -4 }, { 6809, 10, -4 }, { -2639, 10, -4 }, { 6637, 10, -4 }, { -5602, 10, -4 }, { 773, 10, -3 }, { -7744, 10, -4 }, { -15571, 10, -4 }, { 17037, 10, -4 }, { 2675, 10, -4 }, { 15056, 10, -4 }, { -21027, 10, -4 }, { -6726, 10, -4 }, { 9372, 10, -4 }, { -16031, 10, -4 }, { -984, 10, -4 }, { -23181, 10, -4 }, { -24702, 10, -4 }, { -20458, 10, -4 }, { -3509, 10, -4 }, { 12216, 10, -4 }, { 21, 10, -4 }, { -1811, 10, -4 }, { 11622, 10, -4 }, { 13417, 10, -4 }, { -10654, 10, -4 }, { 26834, 10, -4 }, { 23329, 10, -4 }, { -22489, 10, -4 }, { -22089, 10, -4 }, { -2912, 10, -3 }, { 19348, 10, -4 }, { 9341, 10, -4 } }, z { { -5825, 10, -4 }, { -3379, 10, -4 }, { -15667, 10, -4 }, { 8034, 10, -4 }, { 3346, 10, -4 }, { -7535, 10, -4 }, { -85, 10, -4 }, { 4942, 10, -4 }, { 1842, 10, -3 }, { 17952, 10, -4 }, { 5379, 10, -4 }, { -5618, 10, -4 }, { 1402, 10, -4 }, { 5588, 10, -4 }, { 4447, 10, -4 }, { -17236, 10, -4 }, { -7194, 10, -4 }, { -18018, 10, -4 }, { -8032, 10, -4 }, { 219, 10, -4 }, { 4068, 10, -4 }, { 401, 10, -4 }, { 4044, 10, -4 }, { 121, 10, -4 }, { -3907, 10, -4 }, { 7348, 10, -4 }, { 3527, 10, -4 }, { 7103, 10, -4 }, { -3846, 10, -4 }, { 26571, 10, -4 }, { 20751, 10, -4 }, { 18287, 10, -4 }, { 26756, 10, -4 }, { -122, 10, -4 }, { 9224, 10, -4 }, { -8029, 10, -4 }, { 13428, 10, -4 }, { 752, 10, -3 }, { -3986, 10, -4 }, { 131, 10, -2 }, { -25756, 10, -4 }, { -27191, 10, -4 }, { 2537, 10, -4 }, { 10193, 10, -4 }, { 9745, 10, -4 }, { -14638, 10, -4 }, { -1399, 10, -4 }, { 1406, 10, -4 }, { 8368, 10, -4 }, { 5987, 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 "03427A6900000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1110239, 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 { 55879, 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 { "10 15 18113333150614115064", "10299344 5 17490149716149091406", "11315181 36 15213022657067144213", "11421498 54 17060062488987073178", "11524674 6 18410293636163788083", "11578080 2 16914794085750668658", "11963148 33 17676200290778778554", "12236239 1 16917347030747201640", "12516196 113 18113054939443414205", "12596602 18 17847066588695295195", "12730499 353 18409445865569806614", "13402501 40 18259705601179895323", "13673619 4 18113054939116717477", "13685833 64 18408041805614768933", "13782708 43 18187642441038691130", "14068700 675 14707207716806994422", "14251764 18 17203608198489866985", "14341114 176 18412825789329039268", "14849402 71 17845651581270216376", "14856354 85 16128368312089232221", "15183329 4 10591770878191890638", "15301273 46 18333731303935997461", "15328829 1 16917071053318048282", "15352257 5 18407761447414399691", "15419008 47 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16917352511553194494", "4325135 7 17022623082773227838", "4340502 62 18343302578436154102", "5104073 3 18189329065752195512", "5758199 1 17846495950539261402", "59682541 35 18187646959238519016", "59755656 215 17603586309380886410", "59755656 520 17632290203169875855", "9663363 56 17313100869941489653" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55661, 10, -2 }, { 2268, 10, -2 }, { 177, 10, -2 }, { 134, 10, -2 }, { 486, 10, -2 }, { 59, 10, -2 }, { -6, 10, -2 }, { 356, 10, -2 }, { 574, 10, -2 }, { -195, 10, -2 }, { -27, 10, -2 }, { 184, 10, -2 }, { -31, 10, -2 }, { 191, 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 { 1230243, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2976, 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 "2011.09.13" }, value ivec { 8, 10, 11, 3, 1, 2, 5, 9, 12, 6, 4, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.36", "10 0.14", "11 -0.14", "12 0.08", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "19 0.54", "2 -0.23", "20 0.12", "21 0.03", "22 0.08", "23 0.05", "24 -0.14", "25 0.71", "26 -0.15", "27 0.08", "28 -0.15", "29 0.14", "3 -0.57", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "49 0.45", "5 -0.53", "50 0.45", "6 -0.57", "7 -0.54", "8 0.28" } }, { 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 { 38, 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 { "11", "1 1 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 donor", "3 8 13 14 hydrophobe", "6 1 8 9 10 11 12 rings", "6 11 12 15 16 17 18 rings", "6 2 20 21 22 23 25 rings", "6 21 22 24 26 27 28 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 47 } } }