PC-Compounds ::= { { id { id cid 12127 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 10, 11, 11, 11 }, aid2 { 4, 11, 5, 19, 10, 5, 8, 7, 7, 9, 10, 12, 9, 13, 14, 15, 16, 17, 18 }, order { single, single, single, single, double, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -2644, 10, -3 }, { -14395, 10, -4 }, { 36948, 10, -4 }, { -12867, 10, -4 }, { -6822, 10, -4 }, { 14951, 10, -4 }, { 7086, 10, -4 }, { -5003, 10, -4 }, { 8906, 10, -4 }, { 29453, 10, -4 }, { -31818, 10, -4 }, { 11714, 10, -4 }, { -9002, 10, -4 }, { 14844, 10, -4 }, { 33652, 10, -4 }, { -29111, 10, -4 }, { -29113, 10, -4 }, { -42726, 10, -4 }, { -23773, 10, -4 } }, y { { -218, 10, -3 }, { 22872, 10, -4 }, { -7636, 10, -4 }, { -1022, 10, -4 }, { 11548, 10, -4 }, { 1078, 10, -4 }, { 12598, 10, -4 }, { -12543, 10, -4 }, { -11493, 10, -4 }, { 2169, 10, -4 }, { -1539, 10, -3 }, { 2244, 10, -3 }, { -22625, 10, -4 }, { -20598, 10, -4 }, { 12372, 10, -4 }, { -20852, 10, -4 }, { -20849, 10, -4 }, { -14427, 10, -4 }, { 20277, 10, -4 } }, z { { 3, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { -5, 10, -4 }, { 9102, 10, -4 }, { -9102, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00002F5F00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 349821, 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 { 20297, 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 { "10219947 1 18270684289165543335", "10857977 72 18340476850415926394", "11206711 2 18408321064362078989", "12032990 46 18337958994637666411", "12423570 1 13936201996882930141", "12897270 3 18410570678047777807", "12932764 1 17418081118916627958", "13380535 21 18053676784320581588", "13380535 76 18124026828379547933", "14325111 11 18338797819410102500", "16945 1 18410856568314198146", "193761 8 17978229353090373607", "20871998 184 18201719543879243886", "20871998 22 18271540740056981799", "21040471 1 17978509737071531556", "21501502 16 18193835938223766426", "23402539 116 18341321262551139142", "23402655 69 18195789805658861861", "23552423 10 18188778219354223966", "2748010 2 18123755257412844606", "369184 2 18060414707908975080", "5084963 1 18272653454403260384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20877, 10, -2 }, { 463, 10, -2 }, { 181, 10, -2 }, { 59, 10, -2 }, { 114, 10, -2 }, { 71, 10, -2 }, { 0, 10, 0 }, { -19, 10, -1 }, { 0, 10, 0 }, { -82, 10, -2 }, { 0, 10, 0 }, { 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 { 436097, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1186, 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 { 5, 2, 4, 1, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.36", "10 0.42", "11 0.28", "12 0.15", "13 0.15", "14 0.15", "15 0.06", "19 0.45", "2 -0.53", "3 -0.57", "4 0.08", "5 0.08", "6 0.09", "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 { 2, 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 { "4", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 4 5 6 7 8 9 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 3 } } }