PC-Compounds ::= { { id { id cid 54678416 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13 }, aid2 { 7, 22, 8, 5, 8, 14, 5, 7, 9, 10, 7, 8, 11, 12, 15, 13, 16, 17, 18, 19, 13, 20, 21 }, order { single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -7122, 10, -4 }, { -27183, 10, -4 }, { -4409, 10, -4 }, { 6328, 10, -4 }, { 7264, 10, -4 }, { -18234, 10, -4 }, { -7141, 10, -4 }, { -17132, 10, -4 }, { 18266, 10, -4 }, { 19668, 10, -4 }, { -32378, 10, -4 }, { 30684, 10, -4 }, { 31387, 10, -4 }, { -3381, 10, -4 }, { 18115, 10, -4 }, { 20285, 10, -4 }, { -37595, 10, -4 }, { -33154, 10, -4 }, { -37791, 10, -4 }, { 39814, 10, -4 }, { 41041, 10, -4 }, { -16212, 10, -4 } }, y { { 25467, 10, -4 }, { -17986, 10, -4 }, { -16151, 10, -4 }, { 5624, 10, -4 }, { -8366, 10, -4 }, { 4067, 10, -4 }, { 11683, 10, -4 }, { -1089, 10, -3 }, { 12989, 10, -4 }, { -14844, 10, -4 }, { 9209, 10, -4 }, { 6547, 10, -4 }, { -7347, 10, -4 }, { -26261, 10, -4 }, { 23859, 10, -4 }, { -25695, 10, -4 }, { 6212, 10, -4 }, { 2007, 10, -3 }, { 5055, 10, -4 }, { 12429, 10, -4 }, { -12317, 10, -4 }, { 28775, 10, -4 } }, z { { -396, 10, -4 }, { 251, 10, -4 }, { -201, 10, -4 }, { -69, 10, -4 }, { -224, 10, -4 }, { 26, 10, -4 }, { -157, 10, -4 }, { 68, 10, -4 }, { 347, 10, -4 }, { -24, 10, -3 }, { 224, 10, -4 }, { 353, 10, -4 }, { 16, 10, -4 }, { -253, 10, -4 }, { 601, 10, -4 }, { -392, 10, -4 }, { -8929, 10, -4 }, { 1016, 10, -4 }, { 8798, 10, -4 }, { 616, 10, -4 }, { 2, 10, -3 }, { -929, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342539000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 337404, 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 { 25396, 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 { "10608611 8 18411414020746702696", "10967382 1 18338517430500883589", "11132069 177 18413102853563916392", "12032990 46 18338242660031802291", "12382932 28 18412544322889269088", "12524768 44 18340492170627711047", "12897270 3 18411136931042033300", "12932764 1 17530958051670003166", "13140716 1 18410855464438999283", "13380535 21 18339655472296187230", "13380535 76 18340484457003681871", "13897977 150 18412258449934787725", "14325111 11 18410855486082698824", "15775835 57 18410018719116178912", "16945 1 18266458715582057902", "17844478 74 18040446468589108225", "193761 8 17185595715630666597", "19973954 147 18411139108680136102", "20201158 50 18341330002825280566", "20588541 1 18341334383686491789", "20871998 184 18201721768846538919", "21501502 16 18410856585430718342", "2334 1 18338799038685000879", "23402539 116 18270385088916759725", "23402655 69 18269541776968785045", "23463225 33 18408887347236267932", "23552423 10 18260831531135463646", "23559900 14 18342739586303036974", "241688 4 18410011061068171193", "2748010 2 18411699932334628143", "3312278 4 18410295826021420352", "5084963 1 18058444305525251416", "528886 8 18411695474147999451", "53812653 166 18343016718102661872", "6333449 129 18412541020064608519", "8809292 202 18334582317261760490" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25081, 10, -2 }, { 473, 10, -2 }, { 21, 10, -1 }, { 6, 10, -1 }, { 17, 10, -2 }, { 22, 10, -2 }, { 0, 10, 0 }, { -25, 10, -2 }, { 6, 10, -2 }, { -57, 10, -2 }, { -1, 10, -2 }, { 3, 10, -2 }, { 1, 10, -2 }, { 3, 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 { 54597, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1366, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, 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 { "19", "1 -0.53", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.15", "14 0.37", "15 0.15", "16 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.45", "3 -0.55", "4 0.03", "5 0.12", "6 -0.12", "7 0.05", "8 0.62", "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 { 0, 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 { "5", "1 1 donor", "1 2 acceptor", "1 3 donor", "6 3 4 5 6 7 8 rings", "6 4 5 9 10 12 13 rings" } } }, count { heavy-atom 13, 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 15 } } }