PC-Compounds ::= { { id { id cid 89440 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19 }, aid2 { 18, 3, 6, 8, 9, 5, 10, 20, 5, 7, 11, 12, 21, 22, 7, 13, 14, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 15, 38, 16, 39, 16, 17, 18, 40, 41, 42, 19, 43, 44, 45 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 5, bottom 10, below 20, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 42124, 10, -4 }, { -20201, 10, -4 }, { -29909, 10, -4 }, { -12064, 10, -4 }, { -26114, 10, -4 }, { -5483, 10, -4 }, { -1767, 10, -4 }, { -2344, 10, -3 }, { -22115, 10, -4 }, { -44801, 10, -4 }, { -12315, 10, -4 }, { -8615, 10, -4 }, { 4809, 10, -4 }, { 11988, 10, -4 }, { 183, 10, -2 }, { 21898, 10, -4 }, { 28605, 10, -4 }, { 35881, 10, -4 }, { 43218, 10, -4 }, { -28959, 10, -4 }, { -26675, 10, -4 }, { -33525, 10, -4 }, { -16681, 10, -4 }, { -33582, 10, -4 }, { -22483, 10, -4 }, { -16394, 10, -4 }, { -1897, 10, -3 }, { -32555, 10, -4 }, { -48134, 10, -4 }, { -5093, 10, -3 }, { -47052, 10, -4 }, { -2778, 10, -4 }, { -20125, 10, -4 }, { -1413, 10, -3 }, { -16644, 10, -4 }, { 521, 10, -4 }, { -7226, 10, -4 }, { 2248, 10, -4 }, { 1508, 10, -3 }, { 34682, 10, -4 }, { 24078, 10, -4 }, { 35116, 10, -4 }, { 36579, 10, -4 }, { 46578, 10, -4 }, { 51747, 10, -4 } }, y { { -6096, 10, -4 }, { 11771, 10, -4 }, { -6, 10, -4 }, { -17884, 10, -4 }, { -12689, 10, -4 }, { 7089, 10, -4 }, { -6567, 10, -4 }, { 17968, 10, -4 }, { 22754, 10, -4 }, { 2917, 10, -4 }, { -24443, 10, -4 }, { -28817, 10, -4 }, { 16799, 10, -4 }, { -9851, 10, -4 }, { 13292, 10, -4 }, { -65, 10, -4 }, { 24101, 10, -4 }, { -4147, 10, -4 }, { -6127, 10, -4 }, { -2125, 10, -4 }, { -10683, 10, -4 }, { -20568, 10, -4 }, { 26254, 10, -4 }, { 22084, 10, -4 }, { 10631, 10, -4 }, { 31837, 10, -4 }, { 19154, 10, -4 }, { 25936, 10, -4 }, { 11935, 10, -4 }, { -5366, 10, -4 }, { 4026, 10, -4 }, { -29331, 10, -4 }, { -32105, 10, -4 }, { -1713, 10, -3 }, { -36257, 10, -4 }, { -34299, 10, -4 }, { -24492, 10, -4 }, { 27365, 10, -4 }, { -2028, 10, -3 }, { 23843, 10, -4 }, { 34059, 10, -4 }, { 22981, 10, -4 }, { -3984, 10, -4 }, { -16502, 10, -4 }, { 693, 10, -4 } }, z { { 10829, 10, -4 }, { -147, 10, -4 }, { -3653, 10, -4 }, { 353, 10, -4 }, { 404, 10, -3 }, { 111, 10, -4 }, { 328, 10, -4 }, { 13655, 10, -4 }, { -10953, 10, -4 }, { -1214, 10, -4 }, { -1363, 10, -3 }, { 10761, 10, -4 }, { 449, 10, -4 }, { 187, 10, -4 }, { 527, 10, -4 }, { 297, 10, -4 }, { 818, 10, -4 }, { 224, 10, -4 }, { -12983, 10, -4 }, { -14386, 10, -4 }, { 14824, 10, -4 }, { 211, 10, -3 }, { 16078, 10, -4 }, { 13982, 10, -4 }, { 2173, 10, -3 }, { -88, 10, -2 }, { -2082, 10, -3 }, { -11735, 10, -4 }, { -6407, 10, -4 }, { -4955, 10, -4 }, { 9442, 10, -4 }, { -15948, 10, -4 }, { -14263, 10, -4 }, { -2158, 10, -3 }, { 11433, 10, -4 }, { 8236, 10, -4 }, { 20741, 10, -4 }, { 732, 10, -4 }, { -75, 10, -4 }, { -8286, 10, -4 }, { 1435, 10, -4 }, { 9551, 10, -4 }, { -21405, 10, -4 }, { -13703, 10, -4 }, { -13411, 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 "00015D6000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 743945, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2539, 10, -2 } }, { 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 18338513148677361576", "10967382 1 18410009914211565610", "11132069 177 18342734134950334251", "11578080 2 16842747516023423011", "11680986 33 18266743673714150105", "12011746 2 18409732824649698159", "12403814 3 17676207940083123436", "12592029 89 18188771630932206851", "12715332 25 18202279221410658743", "13027679 85 17766845296804032737", "13140716 1 18338514273768636130", "13221675 6 18407759231290097298", "13380535 76 18412263913164966703", "14115302 16 18187655720997877870", "14178342 30 18054787278148572681", "14223421 5 18123753320767800320", "15042514 8 18337954592686916011", "15099037 51 18411419492534862607", "15196674 1 18338516451712537765", "15209289 33 18271250426026753521", "15309172 13 18336834069746240577", "15442244 35 18410571799524910968", "15536298 74 18342175617793812280", "16752209 62 18336251375864913723", "16945 1 18408325458113414507", "17802600 8 18408879629180335853", "17804303 29 18410016550141818252", "18186145 218 18271525286801534856", "19591789 44 18336265648015052963", "200 152 17988634195233624029", "20028762 73 18201439229277835735", "20510252 161 18339927142184236953", "20645476 183 17749402484778357799", "20871999 31 18338816532709147278", "21069387 34 15841558457293979854", "21267235 1 18411146835020573850", "21501502 16 18267580393741822396", "21524375 3 18410293567085075815", "23184049 29 18266456684405424826", "2334 1 18050568748527619578", "23402539 116 18201990028467076295", "23419403 2 16396825190779500901", "23557571 272 18053110798089058814", "23559900 14 18271805787216464192", "238 59 17830699133739005869", "2748010 2 18122345945525401398", "335352 9 18410291393514898959", "34934 24 18194958767123542792", "350125 39 18409735032384804825", "43471831 8 18191021201373463843", "5104073 3 18338517551013254385", "559249 180 18117834405274108178", "59755656 215 18200319793090109815", "69090 78 18342733031317883919", "7364860 26 18199752608447127448", "74978 22 18409168844073008392", "81228 2 18193269926085036441", "8809292 202 18336267932837375754", "9709674 26 18268431411504840990" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38514, 10, -2 }, { 684, 10, -2 }, { 286, 10, -2 }, { 109, 10, -2 }, { 392, 10, -2 }, { 42, 10, -2 }, { 6, 10, -2 }, { -6, 10, -1 }, { 47, 10, -2 }, { -93, 10, -2 }, { -6, 10, -2 }, { -3, 10, -2 }, { 19, 10, -2 }, { 13, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 807435, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2209, 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 "2010.05.05" }, value ivec { 4, 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.57", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.09", "17 0.14", "18 0.42", "19 0.06", "2 0.14", "38 0.15", "39 0.15", "4 0.14", "6 -0.14", "7 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 18, 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 { "5", "1 1 acceptor", "3 2 8 9 hydrophobe", "3 4 11 12 hydrophobe", "6 2 3 4 5 6 7 rings", "6 6 7 13 14 15 16 rings" } } }, count { heavy-atom 19, 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 } } }