PC-Compounds ::= { { id { id cid 6802 }, 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 }, element { o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18 }, aid2 { 11, 14, 12, 27, 13, 29, 15, 31, 19, 11, 16, 17, 16, 20, 30, 17, 18, 19, 20, 20, 32, 33, 12, 21, 13, 22, 14, 23, 15, 24, 25, 26, 18, 28, 19 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 1, top 6, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, 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 }, conformers { { x { { 22215, 10, -4 }, { 12263, 10, -4 }, { 33891, 10, -4 }, { 42016, 10, -4 }, { -42025, 10, -4 }, { 105, 10, -4 }, { -17889, 10, -4 }, { -12656, 10, -4 }, { -39898, 10, -4 }, { -36432, 10, -4 }, { 12104, 10, -4 }, { 18408, 10, -4 }, { 32808, 10, -4 }, { 35091, 10, -4 }, { 40332, 10, -4 }, { -12814, 10, -4 }, { -307, 10, -4 }, { -20494, 10, -4 }, { -34937, 10, -4 }, { -31781, 10, -4 }, { 9325, 10, -4 }, { 17819, 10, -4 }, { 39796, 10, -4 }, { 41714, 10, -4 }, { 33371, 10, -4 }, { 50011, 10, -4 }, { 13268, 10, -4 }, { 8641, 10, -4 }, { 43117, 10, -4 }, { -12211, 10, -4 }, { 3336, 10, -3 }, { -301, 10, -2 }, { -46365, 10, -4 } }, y { { -4119, 10, -4 }, { 21696, 10, -4 }, { 23273, 10, -4 }, { -23516, 10, -4 }, { -19425, 10, -4 }, { -3974, 10, -4 }, { 1217, 10, -3 }, { -21864, 10, -4 }, { 3084, 10, -4 }, { 25808, 10, -4 }, { 4021, 10, -4 }, { 9633, 10, -4 }, { 11477, 10, -4 }, { -698, 10, -4 }, { -12759, 10, -4 }, { 6, 10, -3 }, { -17414, 10, -4 }, { -10861, 10, -4 }, { -9751, 10, -4 }, { 13159, 10, -4 }, { 11893, 10, -4 }, { 2452, 10, -4 }, { 12425, 10, -4 }, { 1506, 10, -4 }, { -16033, 10, -4 }, { -10592, 10, -4 }, { 28148, 10, -4 }, { -23419, 10, -4 }, { 239, 10, -2 }, { 20325, 10, -4 }, { -25319, 10, -4 }, { 33466, 10, -4 }, { 27855, 10, -4 } }, z { { -9816, 10, -4 }, { 13131, 10, -4 }, { -3247, 10, -4 }, { -558, 10, -3 }, { 4322, 10, -4 }, { -1205, 10, -4 }, { -3892, 10, -4 }, { 3405, 10, -4 }, { -776, 10, -4 }, { -5986, 10, -4 }, { -3569, 10, -4 }, { 9086, 10, -4 }, { 472, 10, -3 }, { -4183, 10, -4 }, { 3485, 10, -4 }, { -1452, 10, -4 }, { 1794, 10, -4 }, { 1356, 10, -4 }, { 1829, 10, -4 }, { -342, 10, -3 }, { -10683, 10, -4 }, { 17347, 10, -4 }, { 13079, 10, -4 }, { -12632, 10, -4 }, { 11271, 10, -4 }, { 81, 10, -2 }, { 5926, 10, -4 }, { 2725, 10, -4 }, { -6257, 10, -4 }, { -5943, 10, -4 }, { -963, 10, -3 }, { -801, 10, -3 }, { -5944, 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 "00001A9200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 550531, 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 { 76383, 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 { "10498660 4 18259977193684998661", "10608611 8 18411979203966995400", "10646746 165 18409165497892597244", "1100329 8 16611387806802059752", "11405975 8 18412546474826165913", "11578080 2 13972848182908878834", "12403259 226 18340483456492339369", "12403259 415 18411138030538103085", "12403260 363 18411408514730309735", "12507560 40 18411976988264744784", "13134695 92 17489294249359409400", "13464514 151 17981605966421533061", "13675066 3 18272642433675564282", "14866123 147 16902722143266680218", "15196674 1 18410011039498271877", "15219456 202 18343018921404878276", "15442244 35 18409729534873625488", "17492 89 18409167744250956250", "17804303 29 18409170991266707550", "18186145 218 18272661124998631472", "19049666 15 18412823616222949488", "19591789 44 18409448081187635315", "200 152 17561358483363743439", "20510252 161 18339081592141712233", "20645477 70 17989215862717779638", "21065198 57 18410011018033985014", "21065199 12 18410853295680968104", "23559900 14 18341892940553046542", "3004659 81 18043257839009003878", "3286 77 18413103978623873383", "335352 9 18193838145710103077", "350125 39 18336552633745787395", "4214541 1 18408604742741265212", "495365 180 17632280294801454568", "5104073 3 18410012139041549073", "633830 44 18335693932049036151", "69090 78 18201435938857626383", "7364860 26 18194960730256218263", "77779 3 18408324393098746596", "81228 2 17972029499353349651", "9709674 26 18337113461796038514" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35734, 10, -2 }, { 841, 10, -2 }, { 258, 10, -2 }, { 83, 10, -2 }, { 8, 10, -2 }, { 28, 10, -2 }, { -8, 10, -2 }, { -59, 10, -2 }, { 48, 10, -2 }, { 12, 10, -2 }, { -9, 10, -2 }, { -33, 10, -2 }, { 18, 10, -2 }, { 101, 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 { 779519, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1932, 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 { 2, 4, 14, 5, 11, 15, 1, 16, 8, 9, 13, 6, 10, 7, 3, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.56", "10 -0.85", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 -0.07", "17 0.04", "18 0.14", "19 0.87", "2 -0.68", "20 0.55", "27 0.4", "28 0.15", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "32 0.4", "33 0.4", "4 -0.68", "5 -0.57", "6 0.05", "7 -0.53", "8 -0.57", "9 -0.66" } }, { 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 { 3, 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 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "1 9 donor", "3 6 8 17 cation", "5 1 11 12 13 14 rings", "5 6 8 16 17 18 rings", "6 7 9 16 18 19 20 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 6 } } }