PC-Compounds ::= { { id { id cid 19419178 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { cl, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9 }, aid2 { 10, 4, 9, 4, 5, 6, 11, 7, 12, 13, 14, 15, 16, 17, 8, 18, 10, 19, 10, 20 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -37452, 10, -4 }, { 1704, 10, -4 }, { 2153, 10, -3 }, { 6664, 10, -4 }, { 27962, 10, -4 }, { 27983, 10, -4 }, { -1172, 10, -4 }, { -14987, 10, -4 }, { -11767, 10, -4 }, { -20465, 10, -4 }, { 24165, 10, -4 }, { 26277, 10, -4 }, { 38773, 10, -4 }, { 23758, 10, -4 }, { 26297, 10, -4 }, { 23796, 10, -4 }, { 38795, 10, -4 }, { 3147, 10, -4 }, { -21362, 10, -4 }, { -15417, 10, -4 } }, y { { 3131, 10, -4 }, { 1044, 10, -3 }, { -3465, 10, -4 }, { -2137, 10, -4 }, { 2624, 10, -4 }, { 2574, 10, -4 }, { -13565, 10, -4 }, { -11983, 10, -4 }, { 11582, 10, -4 }, { 797, 10, -4 }, { -1413, 10, -3 }, { 13437, 10, -4 }, { 879, 10, -4 }, { -1871, 10, -4 }, { 13385, 10, -4 }, { -1959, 10, -4 }, { 831, 10, -4 }, { -23514, 10, -4 }, { -20785, 10, -4 }, { 21809, 10, -4 } }, z { { 2, 10, -4 }, { -18, 10, -4 }, { 1, 10, -3 }, { -5, 10, -4 }, { 12607, 10, -4 }, { -12601, 10, -4 }, { 1, 10, -3 }, { 11, 10, -4 }, { -15, 10, -4 }, { -1, 10, -4 }, { 33, 10, -4 }, { 13148, 10, -4 }, { 12668, 10, -4 }, { 21671, 10, -4 }, { -1319, 10, -3 }, { -21655, 10, -4 }, { -12636, 10, -4 }, { 23, 10, -4 }, { 23, 10, -4 }, { -25, 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 "0128502A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 195661, 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 { 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 { "10857977 72 18339918311446691555", "11062470 55 16845569825064539761", "12932741 1 17632583789848709670", "12932764 1 17917710179997518791", "14325111 11 18410575059204537473", "14993402 34 18187373133455923413", "15310529 11 16587739849940416893", "15775835 57 17676497176165815404", "16945 1 18410573989683795271", "18186145 218 17703511008655592673", "19026448 4 16343702136428452615", "19026448 5 16298386864196017795", "20645464 45 17989197175014244746", "20645476 183 17749965456338640302", "20653085 51 16271941367348282099", "21040471 1 18338516339705888390", "21293036 1 18410299124693440957", "23235685 24 18410011022555773127", "23402655 69 18195229041991558685", "23552423 10 17826236481881168900", "2748010 2 18123467447670452589", "29004967 10 16415481558177219138", "369184 2 18271795830959590938", "5084963 1 18263084310238609122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20268, 10, -2 }, { 507, 10, -2 }, { 121, 10, -2 }, { 94, 10, -2 }, { 125, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { -74, 10, -2 }, { 0, 10, 0 }, { 35, 10, -2 }, { 0, 10, 0 }, { -9, 10, -1 }, { -9, 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 { 402288, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1222, 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, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.18", "10 0.18", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "3 0.14", "4 0.17", "7 -0.15", "8 -0.15", "9 0.16" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 2 acceptor", "3 3 5 6 hydrophobe", "6 2 4 7 8 9 10 rings" } } }, count { heavy-atom 10, 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 2 } } }