PC-Compound ::= { id { id cid 7172057 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { 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, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 9, 9, 9, 10, 10, 10, 11 }, aid2 { 8, 21, 11, 4, 5, 9, 6, 10, 7, 12, 8, 13, 8, 11, 14, 15, 16, 17, 18, 19, 20 }, order { single, single, double, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 18812, 10, -4 }, { 33264, 10, -4 }, { -14383, 10, -4 }, { -15996, 10, -4 }, { -1578, 10, -4 }, { -4804, 10, -4 }, { 9614, 10, -4 }, { 8001, 10, -4 }, { -2622, 10, -3 }, { -29607, 10, -4 }, { 22896, 10, -4 }, { -317, 10, -4 }, { -5952, 10, -4 }, { -32328, 10, -4 }, { -23237, 10, -4 }, { -32337, 10, -4 }, { -29119, 10, -4 }, { -35184, 10, -4 }, { -35186, 10, -4 }, { 23384, 10, -4 }, { 27105, 10, -4 } }, y { { -17118, 10, -4 }, { 4333, 10, -4 }, { 7828, 10, -4 }, { -6028, 10, -4 }, { 13358, 10, -4 }, { -14352, 10, -4 }, { 5033, 10, -4 }, { -8822, 10, -4 }, { 16934, 10, -4 }, { -12172, 10, -4 }, { 11007, 10, -4 }, { 24162, 10, -4 }, { -25165, 10, -4 }, { 1532, 10, -3 }, { 27477, 10, -4 }, { 1531, 10, -3 }, { -23118, 10, -4 }, { -9191, 10, -4 }, { -9197, 10, -4 }, { 22029, 10, -4 }, { -12117, 10, -4 } }, z { { -1, 10, -3 }, { 9, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { 3, 10, -4 }, { -5, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 6, 10, -4 }, { 3, 10, -4 }, { -5, 10, -4 }, { 5, 10, -4 }, { 894, 10, -3 }, { -9, 10, -4 }, { -8935, 10, -4 }, { 1, 10, -3 }, { 8943, 10, -4 }, { -8933, 10, -4 }, { 3, 10, -4 }, { -79, 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 "006D6FD900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 29817, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "11206711 2 18338233868449869757", "12897270 3 18338795727286210829", "12932764 1 17561075942781449550", "13380535 21 18339373963075802225", "13380535 76 18338511950338930727", "14325111 11 18410575097906982240", "14897335 6 18339072692763804813", "16945 1 18338517576635357639", "193761 8 18266458707076662243", "19973954 147 18410857620596938477", "21040471 1 18410573976603889956", "21501502 16 18410290268281069707", "2334 1 18410573972398560963", "23402655 69 18268975533002320613", "23463225 33 18334289864606707712", "23552423 10 18261395511712393302", "23559900 14 18272376365627687972", "2748010 2 18411140190837886503", "369184 2 18059856215815238824", "5084963 1 18129949012581060472", "528886 8 18410849928252697089", "53812653 166 18343861121442042777", "6333449 129 18412823590458660597", "68250623 7 18338237068026535483" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 42, 10, -1 }, { 19, 10, -1 }, { 6, 10, -1 }, { 79, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 }, { -39, 10, -2 }, { 0, 10, 0 }, { -52, 10, -2 }, { 0, 10, 0 }, { -5, 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 { 449908, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1229, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "15", "1 -0.53", "10 0.14", "11 0.42", "12 0.15", "13 0.15", "2 -0.57", "20 0.06", "21 0.45", "3 -0.14", "4 -0.14", "5 -0.15", "6 -0.15", "7 0.09", "8 0.08", "9 0.14" } }, { 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 { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "3", "1 1 donor", "1 2 acceptor", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 11, 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 12 } }