PC-Compounds ::= { { id { id cid 67495 }, 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 }, element { s, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14 }, aid2 { 5, 6, 3, 4, 15, 16, 5, 7, 6, 8, 9, 10, 11, 17, 12, 18, 13, 19, 14, 20, 13, 21, 14, 22, 23, 24 }, order { single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 1, 10, -4 }, { 0, 10, 0 }, { 12745, 10, -4 }, { -12746, 10, -4 }, { 13809, 10, -4 }, { -1381, 10, -3 }, { 24065, 10, -4 }, { -24066, 10, -4 }, { 26022, 10, -4 }, { -26021, 10, -4 }, { 3616, 10, -3 }, { -3616, 10, -3 }, { 37133, 10, -4 }, { -37131, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 23527, 10, -4 }, { -23529, 10, -4 }, { 2704, 10, -3 }, { -27038, 10, -4 }, { 44819, 10, -4 }, { -4482, 10, -3 }, { 46549, 10, -4 }, { -46548, 10, -4 } }, y { { -1816, 10, -3 }, { 13341, 10, -4 }, { 6463, 10, -4 }, { 6462, 10, -4 }, { -7529, 10, -4 }, { -7529, 10, -4 }, { 14263, 10, -4 }, { 14263, 10, -4 }, { -13473, 10, -4 }, { -13473, 10, -4 }, { 8275, 10, -4 }, { 8275, 10, -4 }, { -5589, 10, -4 }, { -559, 10, -3 }, { 14258, 10, -4 }, { 23517, 10, -4 }, { 25113, 10, -4 }, { 25112, 10, -4 }, { -24294, 10, -4 }, { -24295, 10, -4 }, { 14431, 10, -4 }, { 14432, 10, -4 }, { -10278, 10, -4 }, { -10278, 10, -4 } }, z { { 574, 10, -3 }, { 668, 10, -3 }, { 2404, 10, -4 }, { 2407, 10, -4 }, { 1929, 10, -4 }, { 1926, 10, -4 }, { -477, 10, -4 }, { -47, 10, -3 }, { -1548, 10, -4 }, { -1557, 10, -4 }, { -3988, 10, -4 }, { -3982, 10, -4 }, { -453, 10, -3 }, { -4534, 10, -4 }, { 17615, 10, -4 }, { 2557, 10, -4 }, { 27, 10, -4 }, { 4, 10, -3 }, { -1982, 10, -4 }, { -1996, 10, -4 }, { -6236, 10, -4 }, { -6226, 10, -4 }, { -7229, 10, -4 }, { -7236, 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 "000107A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 381188, 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 { 15254, 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 18339913823259043371", "10608611 8 18410008874919514520", "10967382 1 18410293588264376826", "11132069 177 18412820291828604504", "11471102 20 18411134736350642366", "13221675 6 18412824685627783299", "13296908 3 18201719569627863829", "13380535 76 18408885157140862522", "13571099 22 18342740693592164060", "14144814 61 18410856546770751096", "14325111 11 18409166610267949832", "15196674 1 18410855460128194335", "15442244 35 18122343484762374450", "15536298 74 18343300366606864264", "15775835 57 18260832561785150975", "16945 1 18411136935104918155", "18186145 218 18334294240719453004", "19422 9 18201723933462401077", "200 152 17846497032380286054", "20201158 50 18341897380937482790", "20361792 2 15123507012501702017", "20523700 14 18335139803800113687", "20645476 183 17603871147369658938", "20645477 70 18342738485768393439", "21267235 1 18411709772083954943", "21501502 16 18410855430068665507", "221490 88 18338524148209802578", "231179 274 17385994057681296669", "2334 1 18410574019511196209", "23402539 116 18411410714022408836", "23402655 69 18412262809252740412", "23463225 33 18337669715784246874", "23559900 14 18343018887831097552", "25 1 18261110729652984867", "2748010 2 17186158111338017747", "2871803 45 18336537313713799071", "3312278 4 18413110567293518465", "353137 74 18409729517466981201", "4028521 119 18187355515848247877", "474 4 16806738463232966628", "5104073 3 18410855460128169274", "5262128 65 17916888832306444172", "528886 8 18408317783033243472", "57096353 35 18411136978080945717", "69090 78 18343298184589684063", "7364860 26 18200589340626647840", "8809292 202 18335987557361938371", "93112 12 18410855464428429988", "9709674 26 18412269466710732846" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29196, 10, -2 }, { 668, 10, -2 }, { 185, 10, -2 }, { 75, 10, -2 }, { 0, 10, 0 }, { 19, 10, -2 }, { -2, 10, -2 }, { -42, 10, -2 }, { 173, 10, -2 }, { 0, 10, 0 }, { -15, 10, -2 }, { 0, 10, 0 }, { 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 { 631724, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1564, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.2", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "17 0.15", "18 0.15", "19 0.15", "2 0.29", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.14", "4 -0.14", "5 0.1", "6 0.1", "7 -0.15", "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 { 4, 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 { "3", "6 1 2 3 4 5 6 rings", "6 3 5 7 9 11 13 rings", "6 4 6 8 10 12 14 rings" } } }, count { heavy-atom 14, 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 1 } } }