PC-Compounds ::= { { id { id cid 77 }, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 6, 22, 11, 23, 11, 12, 24, 12, 7, 8, 11, 9, 10, 13, 12, 14, 15, 16, 17, 18, 19, 20, 21 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 11, parity any, type tetrahedral } }, 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 { { -3136, 10, -4 }, { -17371, 10, -4 }, { -24391, 10, -4 }, { 3124, 10, -3 }, { 25072, 10, -4 }, { -3307, 10, -4 }, { -3813, 10, -4 }, { 8947, 10, -4 }, { -4515, 10, -4 }, { -14965, 10, -4 }, { -16121, 10, -4 }, { 2236, 10, -3 }, { 5509, 10, -4 }, { 9219, 10, -4 }, { 8235, 10, -4 }, { -2728, 10, -4 }, { -14357, 10, -4 }, { 3103, 10, -4 }, { -2486, 10, -3 }, { -1441, 10, -3 }, { -14169, 10, -4 }, { -202, 10, -3 }, { -25581, 10, -4 }, { 39884, 10, -4 } }, y { { 3236, 10, -4 }, { 9474, 10, -4 }, { 1377, 10, -3 }, { 4297, 10, -4 }, { -264, 10, -3 }, { 1774, 10, -4 }, { -13491, 10, -4 }, { 9192, 10, -4 }, { -16514, 10, -4 }, { -21097, 10, -4 }, { 8935, 10, -4 }, { 3063, 10, -4 }, { -17922, 10, -4 }, { 19526, 10, -4 }, { 9758, 10, -4 }, { -27199, 10, -4 }, { -14297, 10, -4 }, { -11105, 10, -4 }, { -17563, 10, -4 }, { -31814, 10, -4 }, { -19948, 10, -4 }, { 1267, 10, -3 }, { 14092, 10, -4 }, { 194, 10, -4 } }, z { { 17069, 10, -4 }, { -15001, 10, -4 }, { 6118, 10, -4 }, { -964, 10, -3 }, { 11048, 10, -4 }, { 278, 10, -3 }, { -217, 10, -4 }, { -2967, 10, -4 }, { -15275, 10, -4 }, { 7012, 10, -4 }, { -1506, 10, -4 }, { 578, 10, -4 }, { 3513, 10, -4 }, { 719, 10, -4 }, { -13891, 10, -4 }, { -16974, 10, -4 }, { -19498, 10, -4 }, { -20948, 10, -4 }, { 3935, 10, -4 }, { 4807, 10, -4 }, { 17868, 10, -4 }, { 19155, 10, -4 }, { -17738, 10, -4 }, { -748, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000004D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 189556, 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 { 45803, 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 { "10702982 57 17897418671527099611", "12423570 1 8952261903077854187", "12716758 59 17275094012073990964", "13024252 1 15574992918010844821", "137420 1 15690741616966037979", "15310529 11 17240485797211136608", "16945 1 18408324406062698409", "20653085 51 16487259850244124617", "20871998 184 18199762499075984054", "21040471 1 18340485569336726104", "23235685 24 18270689670648769416", "369184 2 17385438834532419600", "5084963 1 18264467543089879669", "68250623 7 17826250758695319473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21761, 10, -2 }, { 333, 10, -2 }, { 179, 10, -2 }, { 138, 10, -2 }, { 26, 10, -1 }, { 69, 10, -2 }, { 1, 10, -1 }, { -66, 10, -2 }, { 8, 10, -2 }, { -136, 10, -2 }, { 1, 10, -1 }, { -15, 10, -2 }, { 15, 10, -2 }, { 4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 423295, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1311, 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 "2012.02.08" }, value ivec { 1, 6, 33, 20, 25, 31, 30, 17, 23, 39, 16, 12, 42, 38, 41, 3, 24, 40, 22, 7, 34, 11, 43, 35, 36, 18, 26, 9, 28, 32, 29, 14, 21, 10, 2, 5, 15, 4, 13, 27, 19, 37, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.68", "11 0.66", "12 0.66", "2 -0.65", "22 0.4", "23 0.5", "24 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 0.34", "8 0.06" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 2 3 11 anion", "3 4 5 12 anion", "3 7 9 10 hydrophobe" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }