PC-Compounds ::= { { id { id cid 62495 }, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 5, 12, 11, 37, 12, 7, 9, 10, 6, 7, 25, 8, 26, 27, 28, 29, 9, 30, 31, 32, 33, 34, 35, 36, 12, 13, 14, 15, 17, 16, 18, 19, 38, 20, 39, 21, 40, 22, 41, 23, 42, 24, 43, 23, 44, 24, 45, 46, 47 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -12076, 10, -4 }, { 12575, 10, -4 }, { -3082, 10, -4 }, { -42251, 10, -4 }, { -25028, 10, -4 }, { -35069, 10, -4 }, { -28555, 10, -4 }, { -49293, 10, -4 }, { -5203, 10, -3 }, { -45292, 10, -4 }, { 11564, 10, -4 }, { -1777, 10, -4 }, { 11129, 10, -4 }, { 23605, 10, -4 }, { 4506, 10, -4 }, { 25088, 10, -4 }, { 17377, 10, -4 }, { 32466, 10, -4 }, { 4108, 10, -4 }, { 36056, 10, -4 }, { 16977, 10, -4 }, { 43434, 10, -4 }, { 10341, 10, -4 }, { 45229, 10, -4 }, { -25005, 10, -4 }, { -33953, 10, -4 }, { -32931, 10, -4 }, { -27231, 10, -4 }, { -2198, 10, -3 }, { -50854, 10, -4 }, { -56429, 10, -4 }, { -62138, 10, -4 }, { -51901, 10, -4 }, { -44691, 10, -4 }, { -5536, 10, -3 }, { -38379, 10, -4 }, { 5376, 10, -4 }, { -361, 10, -4 }, { 18045, 10, -4 }, { 2276, 10, -3 }, { 31502, 10, -4 }, { -1038, 10, -4 }, { 37439, 10, -4 }, { 21867, 10, -4 }, { 50581, 10, -4 }, { 10044, 10, -4 }, { 53765, 10, -4 } }, y { { -538, 10, -4 }, { 619, 10, -4 }, { -17454, 10, -4 }, { -11696, 10, -4 }, { -621, 10, -3 }, { 2315, 10, -4 }, { -6808, 10, -4 }, { -2356, 10, -4 }, { -3067, 10, -4 }, { -12652, 10, -4 }, { -301, 10, -4 }, { -7213, 10, -4 }, { 13939, 10, -4 }, { -8446, 10, -4 }, { 16092, 10, -4 }, { -10636, 10, -4 }, { 23979, 10, -4 }, { -13247, 10, -4 }, { 29051, 10, -4 }, { -18054, 10, -4 }, { 36937, 10, -4 }, { -20663, 10, -4 }, { 39473, 10, -4 }, { -23065, 10, -4 }, { -16325, 10, -4 }, { 12858, 10, -4 }, { 1881, 10, -4 }, { 3142, 10, -4 }, { -13463, 10, -4 }, { -12243, 10, -4 }, { 4476, 10, -4 }, { -7073, 10, -4 }, { 7061, 10, -4 }, { -2928, 10, -4 }, { -167, 10, -2 }, { -19543, 10, -4 }, { 6296, 10, -4 }, { 8197, 10, -4 }, { -6967, 10, -4 }, { 22253, 10, -4 }, { -11659, 10, -4 }, { 31023, 10, -4 }, { -19953, 10, -4 }, { 45048, 10, -4 }, { -24573, 10, -4 }, { 4956, 10, -3 }, { -28847, 10, -4 } }, z { { 10061, 10, -4 }, { 21019, 10, -4 }, { -2684, 10, -4 }, { -8502, 10, -4 }, { 8414, 10, -4 }, { 16109, 10, -4 }, { -6476, 10, -4 }, { 1331, 10, -3 }, { -1724, 10, -4 }, { -22777, 10, -4 }, { 6766, 10, -4 }, { 3921, 10, -4 }, { 1112, 10, -4 }, { 1951, 10, -4 }, { -10741, 10, -4 }, { -11547, 10, -4 }, { 8124, 10, -4 }, { 11311, 10, -4 }, { -15887, 10, -4 }, { -15934, 10, -4 }, { 2978, 10, -4 }, { 6923, 10, -4 }, { -9028, 10, -4 }, { -67, 10, -2 }, { 12702, 10, -4 }, { 1326, 10, -3 }, { 26853, 10, -4 }, { -1096, 10, -3 }, { -12075, 10, -4 }, { 17808, 10, -4 }, { 18052, 10, -4 }, { -3164, 10, -4 }, { -5967, 10, -4 }, { -278, 10, -2 }, { -24301, 10, -4 }, { -27753, 10, -4 }, { 24281, 10, -4 }, { -16367, 10, -4 }, { -18923, 10, -4 }, { 17385, 10, -4 }, { 21993, 10, -4 }, { -25246, 10, -4 }, { -26538, 10, -4 }, { 8293, 10, -4 }, { 14107, 10, -4 }, { -13042, 10, -4 }, { -10116, 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 "0000F41F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 674551, 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 { 35522, 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 { "10366900 7 16949998137158045971", "11049842 53 16340650935985288949", "12166972 35 18343297072836596297", "12293681 25 17339547208202357454", "12553582 1 18335141947010419690", "12616971 3 18130511907697023443", "12788726 201 17970353616231721154", "13009979 54 18059587883717905899", "13134695 92 18333734623676646644", "13149001 5 18042424567185358042", "133893 2 18265632045946728233", "13590594 115 18336554811147202249", "13681431 1 18337682991781437828", "13899415 180 18337663140052017462", "14181834 199 18342459300177783336", "14251757 17 16298685952559485462", "14347329 18 15720216285776015669", "14556957 393 17827112578749312870", "15238133 3 16879048786026035853", "15420108 30 17911785075761713512", "15775530 1 17100618198631299762", "15806764 133 17603868931714770669", "15842332 3 17773893050352516697", "17357779 13 18336253553397547853", "17492 89 18269837687083222503", "17818456 19 17702678652831729705", "17980427 23 17846494859105709265", "1813 80 18341058419221575750", "18186145 218 17968371342900918595", "18222031 100 18341896251477342874", "20600515 1 18272942604761400578", "21285901 2 18127138472088081030", "21304303 282 17033845566452008900", "21344244 181 17048513008268818765", "21641784 216 17824847563210468190", "22182313 1 18188471528419095732", "2255824 54 18339646736369883947", "22620623 9 18050853221586597620", "22849341 161 18268452173276620985", "23175994 123 18186809045542026563", "23419403 2 18188748618698278212", "23559900 14 18334577988356628699", "283562 15 18044382617475240530", "312423 11 18130233773920071403", "314173 85 18338519634215109330", "376196 1 17538830787012096769", "5081480 168 18260837003129813605", "57262259 84 18052545374461243918", "5969126 39 18337951161350249486", "6049 1 17385728053804488065", "633830 44 18335697278556618475", "6786 2 17178306443476260804", "6823239 73 16298672788832882405", "7471813 234 18344145890985788489", "7495541 125 17896055354655744883", "7615 1 17917157199253976849", "81228 2 17975996279766414616", "9841814 1 18260539039704724440", "9971528 1 18343300362037714058", "9981440 41 17621310672969782649" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47132, 10, -2 }, { 929, 10, -2 }, { 369, 10, -2 }, { 179, 10, -2 }, { 938, 10, -2 }, { 505, 10, -2 }, { 27, 10, -2 }, { -802, 10, -2 }, { 77, 10, -2 }, { -424, 10, -2 }, { 121, 10, -2 }, { 87, 10, -2 }, { -21, 10, -2 }, { -36, 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 { 1013235, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2578, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 33, 64, 146, 20, 65, 141, 40, 78, 63, 80, 119, 90, 56, 19, 113, 36, 129, 140, 48, 100, 147, 14, 98, 45, 92, 154, 6, 13, 94, 31, 112, 54, 76, 5, 66, 152, 105, 139, 42, 142, 32, 149, 9, 109, 59, 16, 17, 67, 72, 144, 18, 22, 84, 39, 1, 110, 28, 101, 27, 153, 86, 15, 126, 70, 122, 102, 88, 151, 3, 134, 58, 114, 52, 85, 25, 71, 11, 7, 115, 143, 117, 44, 60, 116, 95, 34, 127, 61, 10, 91, 69, 111, 74, 138, 47, 68, 30, 118, 83, 125, 23, 93, 124, 89, 55, 97, 132, 12, 4, 108, 37, 51, 121, 62, 99, 73, 133, 81, 29, 87, 96, 8, 24, 130, 53, 26, 57, 150, 148, 21, 106, 104, 43, 145, 79, 35, 50, 103, 107, 46, 128, 77, 82, 136, 75, 120, 123, 41, 38, 137, 131, 135, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.43", "10 0.27", "11 0.63", "12 0.66", "13 -0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.57", "37 0.4", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.28", "7 0.27", "9 0.27" } }, { 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 { 62, 10, -1 } }, { 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 { "7", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "6 13 15 17 19 21 23 rings", "6 14 16 18 20 22 24 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 24, 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 } } }