PC-Compounds ::= { { id { id cid 69816147 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 9, 37, 8, 4, 6, 8, 5, 10, 9, 11, 12, 13, 8, 9, 17, 18, 26, 19, 27, 15, 28, 16, 29, 15, 16, 20, 30, 31, 32, 33, 34, 19, 35, 36, 21, 22, 23, 38, 24, 39, 25, 40, 25, 41, 42 }, order { single, single, double, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -56761, 10, -4 }, { -14199, 10, -4 }, { -14948, 10, -4 }, { -22867, 10, -4 }, { -36821, 10, -4 }, { -653, 10, -4 }, { -35657, 10, -4 }, { -20677, 10, -4 }, { -43031, 10, -4 }, { -1735, 10, -3 }, { -44749, 10, -4 }, { 6907, 10, -4 }, { 5696, 10, -4 }, { 27164, 10, -4 }, { 20814, 10, -4 }, { 19605, 10, -4 }, { -41107, 10, -4 }, { -25336, 10, -4 }, { -39035, 10, -4 }, { 41591, 10, -4 }, { 47865, 10, -4 }, { 49226, 10, -4 }, { 61775, 10, -4 }, { 63135, 10, -4 }, { 6941, 10, -3 }, { -6721, 10, -4 }, { -55561, 10, -4 }, { 2102, 10, -4 }, { -13, 10, -4 }, { 26555, 10, -4 }, { 24399, 10, -4 }, { -36977, 10, -4 }, { -51967, 10, -4 }, { -3838, 10, -3 }, { -20812, 10, -4 }, { -45303, 10, -4 }, { -6, 10, 0 }, { 42064, 10, -4 }, { 44495, 10, -4 }, { 66662, 10, -4 }, { 69082, 10, -4 }, { 80241, 10, -4 } }, y { { -6558, 10, -4 }, { -27372, 10, -4 }, { -4092, 10, -4 }, { 7872, 10, -4 }, { 6704, 10, -4 }, { -3043, 10, -4 }, { -17798, 10, -4 }, { -16874, 10, -4 }, { -6621, 10, -4 }, { 20766, 10, -4 }, { 18347, 10, -4 }, { -8129, 10, -4 }, { 3068, 10, -4 }, { -1, 10, -1 }, { -711, 10, -3 }, { 4089, 10, -4 }, { -31831, 10, -4 }, { 32206, 10, -4 }, { 31005, 10, -4 }, { 48, 10, -4 }, { 11223, 10, -4 }, { -10112, 10, -4 }, { 12238, 10, -4 }, { -9099, 10, -4 }, { 2076, 10, -4 }, { 22299, 10, -4 }, { 17767, 10, -4 }, { -12838, 10, -4 }, { 6948, 10, -4 }, { -11113, 10, -4 }, { 885, 10, -3 }, { -37292, 10, -4 }, { -3232, 10, -3 }, { -37178, 10, -4 }, { 42024, 10, -4 }, { 39864, 10, -4 }, { -15619, 10, -4 }, { 19235, 10, -4 }, { -18892, 10, -4 }, { 20939, 10, -4 }, { -17011, 10, -4 }, { 2865, 10, -4 } }, z { { 2558, 10, -4 }, { -1302, 10, -4 }, { -785, 10, -4 }, { -424, 10, -4 }, { 786, 10, -4 }, { -524, 10, -4 }, { -37, 10, -4 }, { -957, 10, -4 }, { 1148, 10, -4 }, { -1884, 10, -4 }, { 1282, 10, -4 }, { -11085, 10, -4 }, { 1029, 10, -3 }, { -2, 10, -3 }, { -10833, 10, -4 }, { 10542, 10, -4 }, { -409, 10, -4 }, { -1433, 10, -4 }, { 272, 10, -4 }, { 23, 10, -3 }, { -5276, 10, -4 }, { 5975, 10, -4 }, { -5036, 10, -4 }, { 6215, 10, -4 }, { 709, 10, -4 }, { -3531, 10, -4 }, { 2328, 10, -4 }, { -19624, 10, -4 }, { 18688, 10, -4 }, { -19157, 10, -4 }, { 19063, 10, -4 }, { -8966, 10, -4 }, { -1459, 10, -4 }, { 8749, 10, -4 }, { -2478, 10, -4 }, { 623, 10, -4 }, { 3704, 10, -4 }, { -9794, 10, -4 }, { 10312, 10, -4 }, { -9322, 10, -4 }, { 10688, 10, -4 }, { 895, 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 "04294F5300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1042281, 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 { 30471, 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 { "10165383 225 18200880570133354209", "10319926 262 18341316830782998642", "10411042 1 18122625230982031255", "10595046 47 18334013930443698952", "10675989 125 16968856668145251405", "11101153 10 18265615579301020260", "11273773 42 17605575417059315196", "11315181 36 18113337535411493460", "11524674 6 16773799224873288087", "12107183 9 17829882140986344314", "12236239 1 17748826314920568619", "12390115 104 18200606786973636801", "12403259 415 17846489349169344032", "12596602 18 17530966912103139152", "12969540 114 16415472740830828940", "13073987 5 18335698352229747186", "13140716 1 18194410107623340611", "13167823 11 18334009489363567330", "13403585 85 18412541024702584192", "13583140 156 17917419930924978646", "13782708 43 17631729490652062718", "13911987 19 16845291665971705004", "14341114 176 18334860532700840444", "14844126 61 18335424625200680059", "14856354 85 18337961189308056255", "15042514 8 18337674243323861843", "15183329 4 18408886222640573682", "15250474 111 18261096457925755330", "17844677 252 18410017658723649344", "17980427 23 18260555523451953941", "18927931 339 18411141359348936279", "21033648 29 17631996608032663864", "21033650 10 18192459427602858972", "21065198 48 18260263028264179810", "21236236 1 18412262822417132437", "21267235 1 18336550516506460035", "21279426 13 18128259982823131574", "21792961 116 17846504708478523462", "22182313 1 17560534919089781718", "23081809 10 17821450158427911554", "23402539 116 18408318903993398982", "23536379 177 18334575733598745410", "23557571 272 18343871008477824476", "23559900 14 18341042025173177481", "23569914 2 17619292855066131992", "23569943 247 14547914793492162932", "3298306 158 17988642956930264318", "335352 9 18410852197161104343", "34797466 226 17988654029730350164", "350125 39 18413390964096632049", "3633792 109 17458891679183607383", "4073 2 18040441023214434986", "4214541 1 18410011022740584264", "445580 37 18336839649594599548", "497634 4 18114177557805014214", "5104073 3 18265342711401464563", "5265222 85 18198911486679058478", "5283173 99 18413107239000124736", "559249 180 18338230462931395330", "5969126 39 18200584913058464167", "6327066 14 18117551822122307389", "6700243 42 17770818823824795476", "67856867 119 18189058753823027980", "7495541 125 18272931669937825360", "7808743 9 18337671906218074633", "9981440 41 18334865970129866403" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49777, 10, -2 }, { 1503, 10, -2 }, { 297, 10, -2 }, { 85, 10, -2 }, { 2015, 10, -2 }, { 49, 10, -2 }, { -1, 10, -2 }, { 8, 10, -1 }, { 81, 10, -2 }, { -564, 10, -2 }, { -17, 10, -2 }, { 53, 10, -2 }, { -4, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 111213, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2641, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 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 { "37", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "15 -0.15", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.29", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.45", "38 0.15", "39 0.15", "4 0.12", "40 0.15", "41 0.15", "42 0.15", "5 0.03", "6 0.12", "7 -0.12", "8 0.62", "9 0.05" } }, { 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 { 2, 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 { "6", "1 1 donor", "1 2 acceptor", "6 20 21 22 23 24 25 rings", "6 3 4 5 7 8 9 rings", "6 4 5 10 11 18 19 rings", "6 6 12 13 14 15 16 rings" } } }, count { heavy-atom 25, 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 3 } } }