PC-Compounds ::= { { id { id cid 10742 }, 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 { o, o, o, o, o, 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, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 10, 11, 13, 13, 13, 14, 14, 14 }, aid2 { 6, 13, 7, 14, 9, 17, 12, 24, 12, 9, 10, 9, 11, 10, 11, 12, 15, 16, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, 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 }, conformers { { x { { 12089, 10, -4 }, { 19402, 10, -4 }, { 29501, 10, -4 }, { -32982, 10, -4 }, { -31453, 10, -4 }, { 7292, 10, -4 }, { 10978, 10, -4 }, { -11543, 10, -4 }, { 16027, 10, -4 }, { -6494, 10, -4 }, { -2808, 10, -4 }, { -25914, 10, -4 }, { 2481, 10, -4 }, { 13425, 10, -4 }, { -13505, 10, -4 }, { -7235, 10, -4 }, { 31122, 10, -4 }, { -3601, 10, -4 }, { -3593, 10, -4 }, { 8062, 10, -4 }, { 7607, 10, -4 }, { 7591, 10, -4 }, { 21583, 10, -4 }, { -4266, 10, -3 } }, y { { 25917, 10, -4 }, { -21416, 10, -4 }, { 4378, 10, -4 }, { 745, 10, -3 }, { -15229, 10, -4 }, { 13167, 10, -4 }, { -10709, 10, -4 }, { -1962, 10, -4 }, { 2293, 10, -4 }, { 1104, 10, -3 }, { -12837, 10, -4 }, { -4185, 10, -4 }, { 36457, 10, -4 }, { -34365, 10, -4 }, { 19293, 10, -4 }, { -22739, 10, -4 }, { 13973, 10, -4 }, { 36397, 10, -4 }, { 36399, 10, -4 }, { 4588, 10, -3 }, { -36128, 10, -4 }, { -3613, 10, -3 }, { -41671, 10, -4 }, { 5841, 10, -4 } }, z { { 0, 10, 0 }, { 11, 10, -4 }, { 5, 10, -4 }, { 27, 10, -4 }, { -6, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { -15, 10, -4 }, { 2, 10, -4 }, { -8, 10, -4 }, { -12, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { 4, 10, -4 }, { -9, 10, -4 }, { -11, 10, -4 }, { 8, 10, -4 }, { 9108, 10, -4 }, { -9119, 10, -4 }, { 0, 10, 0 }, { -9108, 10, -4 }, { 9105, 10, -4 }, { 11, 10, -4 }, { 41, 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 "000029F600000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 571946, 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 { 3558, 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 { "1 1 18266177425310053175", "10967382 1 18410855413089282343", "116883 192 17765428747500797399", "13380535 76 17620753225001328932", "13380536 305 18194690499234382524", "14648413 74 18335983151226321257", "15042514 8 16607168984907982307", "16945 1 18338516442874754791", "17990270 104 18409446994629221371", "193761 8 17906453225665834692", "20510252 161 15963721178108886648", "20511035 2 17554325109386735476", "20588541 1 18333734619339344678", "20645477 70 18263916817199477911", "20711985 365 17832988243516449871", "20871998 184 17407948899722589638", "21501502 16 17906739098720607558", "21524375 3 17756419722626784697", "2334 1 17618223248692847919", "23526114 1 18411419492424333110", "23530152 11 17834116720493704743", "23552423 10 18340487876061237631", "23557571 272 17408526144018690846", "23559900 14 16613349344754528430", "241688 4 18122346778727802280", "2748010 2 18267580208768019966", "54173680 148 17545321882623107579", "7364860 26 18411701027783377571", "81228 2 17759519971733502193" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25877, 10, -2 }, { 389, 10, -2 }, { 37, 10, -1 }, { 58, 10, -2 }, { 127, 10, -2 }, { 264, 10, -2 }, { 0, 10, 0 }, { -19, 10, -1 }, { 0, 10, 0 }, { -134, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 543484, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1477, 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, 2, 3, 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 { "18", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.63", "13 0.28", "14 0.28", "15 0.15", "16 0.15", "17 0.45", "2 -0.36", "24 0.5", "3 -0.53", "4 -0.65", "5 -0.57", "6 0.08", "7 0.08", "8 0.09", "9 0.08" } }, { 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 { 3, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 12 anion", "6 6 7 8 9 10 11 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 3 } } }