PC-Compounds ::= { { id { id cid 69722041 }, 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, 25, 26, 27, 28, 29, 30, 31, 32 }, element { p, f, f, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 5, 6, 7, 14, 14, 14, 13, 31, 32, 13, 14, 23, 10, 24, 25, 11, 13, 20, 12, 21, 22, 15, 16, 17, 26, 18, 27, 19, 28, 19, 29, 30 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 9, top 11, bottom 13, below 20, parity clockwise, 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, 25, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { 25608, 10, -4 }, { 21935, 10, -4 }, { 31512, 10, -4 }, { 8441, 10, -4 }, { 39334, 10, -4 }, { 14825, 10, -4 }, { 26399, 10, -4 }, { 8564, 10, -4 }, { -12281, 10, -4 }, { -10796, 10, -4 }, { -21769, 10, -4 }, { -23981, 10, -4 }, { 3063, 10, -4 }, { 21328, 10, -4 }, { -1673, 10, -3 }, { -33279, 10, -4 }, { -18775, 10, -4 }, { -35325, 10, -4 }, { -28074, 10, -4 }, { -11415, 10, -4 }, { -19491, 10, -4 }, { -31322, 10, -4 }, { 3507, 10, -4 }, { -5432, 10, -4 }, { -21433, 10, -4 }, { -9505, 10, -4 }, { -38972, 10, -4 }, { -13142, 10, -4 }, { -4256, 10, -3 }, { -29667, 10, -4 }, { 43914, 10, -4 }, { 14987, 10, -4 } }, y { { -13128, 10, -4 }, { 1496, 10, -4 }, { 10471, 10, -4 }, { 27174, 10, -4 }, { -16608, 10, -4 }, { -22906, 10, -4 }, { -14397, 10, -4 }, { 7103, 10, -4 }, { 35934, 10, -4 }, { 21502, 10, -4 }, { 16158, 10, -4 }, { 1275, 10, -4 }, { 19213, 10, -4 }, { 2766, 10, -4 }, { -7621, 10, -4 }, { -3566, 10, -4 }, { -2136, 10, -3 }, { -17304, 10, -4 }, { -26201, 10, -4 }, { 16715, 10, -4 }, { 18549, 10, -4 }, { 21159, 10, -4 }, { 1136, 10, -4 }, { 39177, 10, -4 }, { 37912, 10, -4 }, { -3991, 10, -4 }, { 3262, 10, -4 }, { -28287, 10, -4 }, { -21076, 10, -4 }, { -36898, 10, -4 }, { -25051, 10, -4 }, { -32479, 10, -4 } }, z { { 4449, 10, -4 }, { -14784, 10, -4 }, { 29, 10, -2 }, { -8266, 10, -4 }, { -3357, 10, -4 }, { -26, 10, -2 }, { 19376, 10, -4 }, { 3329, 10, -4 }, { 7339, 10, -4 }, { 5381, 10, -4 }, { -396, 10, -3 }, { -2581, 10, -4 }, { -59, 10, -3 }, { -1384, 10, -4 }, { -10507, 10, -4 }, { 662, 10, -3 }, { -9232, 10, -4 }, { 7896, 10, -4 }, { -31, 10, -4 }, { 1523, 10, -3 }, { -14437, 10, -4 }, { -1841, 10, -4 }, { 9808, 10, -4 }, { 1416, 10, -3 }, { 11368, 10, -4 }, { -17768, 10, -4 }, { 1287, 10, -3 }, { -15416, 10, -4 }, { 15065, 10, -4 }, { 961, 10, -4 }, { -1368, 10, -4 }, { -469, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0427DFB900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 12477, 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 { 45707, 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 { "104564 63 18269839718037594887", "10618630 7 18410013255796452623", "11321824 6 18271512148586104615", "11578080 2 17750211682851283684", "12382932 28 18272088322617099471", "12506688 2 18338517542359937497", "12553582 1 18339924913012041303", "12596599 1 17842866531059334539", "13140716 1 18411409605404180715", "14081887 123 18271789247007010600", "1420 336 18336826390334159283", "14251705 54 18336548308292065003", "14251711 518 18411411838903433335", "14251740 79 15752356951333435918", "14787075 74 18046908457587497844", "15375462 189 18263084469073303931", "16752209 62 18196083353102539925", "20291156 8 18408887351520880642", "20442098 301 18341890805226534010", "20645477 70 18047181140850627775", "21452121 199 18265880522716012817", "21634736 98 18334303054535799734", "21731516 1 18339077198131562399", "22445834 79 17765724903118765547", "2255824 54 17759807335369150245", "23184049 29 18410848846079155040", "23728640 28 18122895435309832323", "2748010 2 18340756092041298124", "34934 24 18340201994279484105", "7097593 13 18124888004135730563", "7364860 26 17695632140364938577", "81228 2 18195791990889665249" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34687, 10, -2 }, { 594, 10, -2 }, { 363, 10, -2 }, { 112, 10, -2 }, { 141, 10, -2 }, { 19, 10, -1 }, { 12, 10, -2 }, { -4, 10, 0 }, { 81, 10, -2 }, { -74, 10, -2 }, { 27, 10, -2 }, { 24, 10, -2 }, { -26, 10, -2 }, { -45, 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 { 701205, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2039, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 25, 31, 29, 44, 54, 18, 50, 48, 34, 40, 12, 3, 45, 2, 55, 39, 28, 35, 5, 32, 42, 16, 43, 36, 23, 58, 15, 9, 27, 37, 53, 24, 21, 41, 14, 46, 22, 38, 6, 49, 56, 10, 52, 13, 8, 57, 11, 51, 7, 30, 17, 26, 47, 33, 19, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.24", "10 0.33", "11 0.14", "12 -0.14", "13 0.57", "14 0.98", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "23 0.37", "24 0.36", "25 0.36", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.5", "32 0.5", "4 -0.57", "5 -0.77", "6 -0.77", "7 -0.7", "8 -0.73", "9 -0.99" } }, { 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 { 6, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 cation", "1 9 donor", "4 1 5 6 7 anion", "6 12 15 16 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }