PC-Compounds ::= { { id { id cid 5897 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 17 }, aid2 { 16, 12, 16, 27, 4, 6, 18, 19, 5, 8, 7, 9, 7, 10, 11, 12, 20, 13, 21, 14, 22, 15, 23, 13, 24, 15, 25, 26, 17, 28, 29, 30 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 39994, 10, -4 }, { 3449, 10, -3 }, { -9969, 10, -4 }, { -25, 10, -3 }, { -7228, 10, -4 }, { -2332, 10, -3 }, { -21435, 10, -4 }, { 13581, 10, -4 }, { -33, 10, -3 }, { -35979, 10, -4 }, { -3232, 10, -3 }, { 20531, 10, -4 }, { 13647, 10, -4 }, { -46948, 10, -4 }, { -45138, 10, -4 }, { 43094, 10, -4 }, { 5758, 10, -3 }, { -8799, 10, -4 }, { -8802, 10, -4 }, { 18162, 10, -4 }, { -5505, 10, -4 }, { -37391, 10, -4 }, { -31082, 10, -4 }, { 19153, 10, -4 }, { -57019, 10, -4 }, { -53837, 10, -4 }, { 38868, 10, -4 }, { 59782, 10, -4 }, { 64002, 10, -4 }, { 59651, 10, -4 } }, y { { -1661, 10, -3 }, { 6313, 10, -4 }, { -16897, 10, -4 }, { -5281, 10, -4 }, { 7006, 10, -4 }, { -9751, 10, -4 }, { 4253, 10, -4 }, { -5742, 10, -4 }, { 19014, 10, -4 }, { -15343, 10, -4 }, { 12817, 10, -4 }, { 6365, 10, -4 }, { 18619, 10, -4 }, { -6708, 10, -4 }, { 723, 10, -3 }, { -4741, 10, -4 }, { -545, 10, -4 }, { -22921, 10, -4 }, { -2293, 10, -3 }, { -15515, 10, -4 }, { 28549, 10, -4 }, { -26093, 10, -4 }, { 23594, 10, -4 }, { 28002, 10, -4 }, { -10795, 10, -4 }, { 13747, 10, -4 }, { 15503, 10, -4 }, { 5168, 10, -4 }, { -9391, 10, -4 }, { 561, 10, -3 } }, z { { -32, 10, -4 }, { 1, 10, -3 }, { 0, 10, 0 }, { -8, 10, -4 }, { -1, 10, -3 }, { -1, 10, -4 }, { -7, 10, -4 }, { -7, 10, -4 }, { -1, 10, -3 }, { 1, 10, -3 }, { -2, 10, -4 }, { -5, 10, -4 }, { -4, 10, -4 }, { 15, 10, -4 }, { 8, 10, -4 }, { 12, 10, -4 }, { 3, 10, -3 }, { 9054, 10, -4 }, { -9049, 10, -4 }, { 1, 10, -4 }, { -9, 10, -4 }, { 16, 10, -4 }, { -4, 10, -4 }, { 1, 10, -4 }, { 23, 10, -4 }, { 13, 10, -4 }, { 21, 10, -4 }, { -9031, 10, -4 }, { 306, 10, -4 }, { 8829, 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 "0000170900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 586364, 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 { 25536, 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 { "10062212 137 18342452660285087351", "10968037 39 18408888451681166628", "11315181 36 18202569484212067616", "11401426 45 18412823585968300092", "12032990 46 18410294726388447225", "12236239 1 17822010900335561104", "12403259 226 18340481296403845041", "12715332 25 18059575844998824183", "13140716 1 18339932622863459809", "13288520 33 18411983559116288878", "13675066 3 18271522086781529824", "13690532 89 18410575093258307761", "13862211 1 18410569587163345574", "14115302 16 17822302313539748678", "14251731 8 18408040697608119764", "15042514 8 18266462203782019083", "15099037 51 18409729564706281639", "15196674 1 18410575123344379205", "15442244 35 18411139164356767201", "15536298 74 18342174522313394808", "16945 1 18050568748902087973", "17804303 29 18412265059963276801", "17834072 33 18409169952290712916", "17834072 8 18408035204603417717", "1813 80 17458065945845094206", "18186145 218 17458617960432023141", "18522853 276 18342739619576208912", "19141452 34 18202001057574249487", "200 152 17989484134848763055", "21029758 11 18342736321094307017", "21267235 1 18410301327774540043", "21279426 13 18194119607849378119", "221490 88 18191030203640292227", "2297311 6 18272663320528799268", "23175994 123 17346602979837688784", "23366157 5 17898003783818243148", "23402539 116 18272082799083324855", "23463225 33 18409730672670661420", "23559900 14 18342734161200634376", "23622692 118 17915167147437527047", "296302 2 9727641604921785185", "3004659 81 18187930535192884294", "335352 9 18410573985911269205", "34934 24 18338230470877615019", "4214541 1 18410856551134517345", "4463277 17 18410294726995316540", "5104073 3 18411982502533352809", "559249 180 18335134246249881450", "69090 78 18273210924057767151", "7364860 26 18196653115038064704", "77779 3 18409450305747988288", "8809292 202 18261115231142786115", "9709674 26 18192150627564208595", "9981440 41 17255118372615936840" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 339, 10, 0 }, { 1015, 10, -2 }, { 182, 10, -2 }, { 61, 10, -2 }, { 701, 10, -2 }, { 16, 10, -2 }, { 0, 10, 0 }, { -206, 10, -2 }, { 1, 10, -2 }, { -35, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 751211, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1834, 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 { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.12", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.57", "17 0.06", "2 -0.55", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.37", "3 0.29", "4 -0.14", "6 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 22, 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", "1 2 donor", "5 3 4 5 6 7 rings", "6 4 5 8 9 12 13 rings", "6 6 7 10 11 14 15 rings" } } }, count { heavy-atom 17, 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 2 } } }