PC-Compounds ::= { { id { id cid 1318 }, 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 { n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14 }, aid2 { 3, 13, 4, 14, 4, 5, 6, 7, 9, 8, 10, 8, 15, 16, 11, 17, 12, 18, 13, 19, 14, 20, 21, 22 }, order { single, double, single, double, single, double, double, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 13676, 10, -4 }, { -13675, 10, -4 }, { 6967, 10, -4 }, { -6967, 10, -4 }, { 13924, 10, -4 }, { -13923, 10, -4 }, { 6938, 10, -4 }, { -6938, 10, -4 }, { 27938, 10, -4 }, { -27938, 10, -4 }, { 34749, 10, -4 }, { -34749, 10, -4 }, { 27202, 10, -4 }, { -27202, 10, -4 }, { 12224, 10, -4 }, { -12226, 10, -4 }, { 33636, 10, -4 }, { -33636, 10, -4 }, { 45578, 10, -4 }, { -45578, 10, -4 }, { 31941, 10, -4 }, { -31943, 10, -4 } }, y { { 15364, 10, -4 }, { 15365, 10, -4 }, { 3659, 10, -4 }, { 366, 10, -3 }, { -8641, 10, -4 }, { -864, 10, -3 }, { -20749, 10, -4 }, { -20748, 10, -4 }, { -8435, 10, -4 }, { -8435, 10, -4 }, { 3635, 10, -4 }, { 3635, 10, -4 }, { 15165, 10, -4 }, { 15164, 10, -4 }, { -30253, 10, -4 }, { -30252, 10, -4 }, { -17701, 10, -4 }, { -17701, 10, -4 }, { 398, 10, -3 }, { 3979, 10, -4 }, { 24925, 10, -4 }, { 24924, 10, -4 } }, z { { -2, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 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 "0000052600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 455323, 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 { 25442, 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 { "10411042 1 16177070789010678415", "10608611 8 18410571790423585120", "10967382 1 18410575071778183527", "11132069 177 18412256242294977104", "11471102 20 18338511950470825661", "12491281 212 18410584967388206032", "13140716 1 18410292540260662995", "13380535 76 18410572885640161155", "13897977 150 18410290281403270509", "14144814 61 18410011030955881680", "14325111 11 18410855468718271776", "15196674 1 18410856563934769862", "15309172 13 18411708681420491003", "15442244 35 18195245503545746586", "15536298 74 18271806792053824742", "15775835 57 18410860957686398116", "16945 1 18410573985151736967", "18186145 218 18271813384422448724", "20510252 161 18271811279962346633", "20645476 183 17823153374373876646", "20871998 184 18127699437745453743", "21267235 1 18410864256221560775", "21501502 16 18410853269694899303", "21524375 3 18410571790423500682", "2334 1 18410856589725698629", "23402539 116 18342446084362856431", "23402655 69 18269541759868063109", "23463225 33 18335135345961741890", "23559900 14 18343591729447577790", "25 1 18337673009897406527", "2748010 2 18410295830195029423", "335352 9 18122626050365223582", "5104073 3 18410575084668361171", "528886 8 18410851062113351354", "53812653 166 18341609304685540264", "54173680 148 18120657091428666738", "63268167 104 18340491045356712187", "69090 78 18343578572929086823", "7364860 26 18197779899328264742" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27815, 10, -2 }, { 528, 10, -2 }, { 21, 10, -1 }, { 6, 10, -1 }, { 0, 10, 0 }, { 38, 10, -2 }, { 0, 10, 0 }, { -153, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2, 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 { 634002, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1431, 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 { "20", "1 -0.62", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.16", "14 0.16", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "3 0.31", "4 0.31", "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 { 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 acceptor", "1 2 acceptor", "6 1 3 5 9 11 13 rings", "6 2 4 6 10 12 14 rings", "6 3 4 5 6 7 8 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 } } }