PC-Compounds ::= { { id { id cid 5702926 }, 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 { o, o, o, n, 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 }, charge { { aid 2, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 5, 7, 4, 4, 19, 6, 20, 21, 11, 12, 9, 10, 13, 14, 18, 13, 22, 14, 23, 15, 24, 16, 25, 26, 27, 17, 28, 17, 29, 30, 19, 31, 32 }, order { single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 18, ltop 8, lbottom 31, right 19, rtop 32, rbottom 4, parity opposite, type planar } }, 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 { { 16333, 10, -4 }, { -68431, 10, -4 }, { -65491, 10, -4 }, { -61309, 10, -4 }, { 23209, 10, -4 }, { 37978, 10, -4 }, { 2736, 10, -4 }, { -25137, 10, -4 }, { -4596, 10, -4 }, { -3868, 10, -4 }, { 45328, 10, -4 }, { 44185, 10, -4 }, { -18533, 10, -4 }, { -17805, 10, -4 }, { 59059, 10, -4 }, { 57916, 10, -4 }, { 65353, 10, -4 }, { -39669, 10, -4 }, { -4726, 10, -3 }, { 21076, 10, -4 }, { 20302, 10, -4 }, { 496, 10, -4 }, { 1167, 10, -4 }, { 40528, 10, -4 }, { 38491, 10, -4 }, { -24084, 10, -4 }, { -2265, 10, -3 }, { 6485, 10, -3 }, { 62817, 10, -4 }, { 76043, 10, -4 }, { -44177, 10, -4 }, { -44216, 10, -4 } }, y { { 5056, 10, -4 }, { -13523, 10, -4 }, { 5653, 10, -4 }, { -471, 10, -3 }, { -5592, 10, -4 }, { -3836, 10, -4 }, { 491, 10, -3 }, { 4617, 10, -4 }, { 15027, 10, -4 }, { -5353, 10, -4 }, { 3557, 10, -4 }, { -962, 10, -3 }, { 1488, 10, -3 }, { -55, 10, -2 }, { 5185, 10, -4 }, { -7991, 10, -4 }, { -588, 10, -4 }, { 4465, 10, -4 }, { -6638, 10, -4 }, { -555, 10, -3 }, { -15309, 10, -4 }, { 23045, 10, -4 }, { -135, 10, -2 }, { 812, 10, -3 }, { -15386, 10, -4 }, { 2284, 10, -3 }, { -13563, 10, -4 }, { 10955, 10, -4 }, { -12479, 10, -4 }, { 683, 10, -4 }, { 14373, 10, -4 }, { -16992, 10, -4 } }, z { { 2354, 10, -4 }, { 4146, 10, -4 }, { -6282, 10, -4 }, { -897, 10, -4 }, { -42, 10, -2 }, { -2221, 10, -4 }, { 1817, 10, -4 }, { 713, 10, -4 }, { 8018, 10, -4 }, { -4935, 10, -4 }, { -11423, 10, -4 }, { 8794, 10, -4 }, { 7467, 10, -4 }, { -5488, 10, -4 }, { -9587, 10, -4 }, { 10632, 10, -4 }, { 1441, 10, -4 }, { 13, 10, -3 }, { -48, 10, -3 }, { -14973, 10, -4 }, { 1, 10, -3 }, { 13296, 10, -4 }, { -10022, 10, -4 }, { -20037, 10, -4 }, { 16031, 10, -4 }, { 12373, 10, -4 }, { -1094, 10, -3 }, { -16738, 10, -4 }, { 19222, 10, -4 }, { 2874, 10, -4 }, { 409, 10, -4 }, { -184, 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 "0057050E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 626743, 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 { 30525, 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 { "10354089 29 13039183711091270522", "10968037 39 18343022203039395917", "11963148 33 18272927241263204127", "12091667 2 17022904545635221685", "12236239 1 18260829272214722560", "12516196 113 17346880056878514961", "12730499 353 16128660730705832030", "12916748 109 17775568620216053690", "13073987 5 17346039953191930402", "13288520 33 18341895199790279181", "13533116 47 18113894923725502610", "13668630 136 18040153994201509930", "13862211 1 18201996642811878367", "1420 363 17561366179639150182", "14251752 14 18041272189121380125", "14251764 18 18412829075912346705", "14251764 46 16773796991753608638", "14341114 176 14764629711767789042", "15183329 4 15574708093265592153", "15537594 2 17774997981765251711", "17492 89 18121778323296980338", "18006028 8 17775282768588904521", "19141452 34 16200144430469856981", "19489759 90 14490190496761871645", "200 152 17603303735166457636", "20157964 124 16877665673739499508", "20645477 70 16950557732842326914", "21150785 3 17894915156433157588", "21267235 1 18131357405878245420", "22224240 67 15985100821402580599", "22956985 138 17910117911250330814", "2297311 6 17417821625461485320", "23035841 295 18408604777660302747", "23198884 109 16588023503093404357", "23402539 116 17458061547703721765", "23536379 177 17386002853990609533", "23559900 14 17313669364202201169", "23845131 108 15979511801666549705", "29717793 49 17530967956249787590", "3004659 81 18411704305038941220", "34797466 226 17203335537683190948", "3545911 37 17132397207573880190", "4325135 7 18334576841405006134", "4463277 17 18131070437443346873", "5104073 3 17416974915403140842", "59682541 35 17846773053297365322" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36842, 10, -2 }, { 1823, 10, -2 }, { 118, 10, -2 }, { 97, 10, -2 }, { 675, 10, -2 }, { 2, 10, -1 }, { 0, 10, 0 }, { -425, 10, -2 }, { 35, 10, -2 }, { 71, 10, -2 }, { -23, 10, -2 }, { -103, 10, -2 }, { 2, 10, -2 }, { -58, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 78575, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2045, 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, 49, 22, 37, 50, 26, 8, 48, 59, 2, 52, 45, 57, 65, 29, 35, 66, 60, 21, 28, 23, 4, 64, 30, 6, 31, 12, 38, 7, 46, 15, 51, 47, 55, 68, 18, 44, 14, 54, 16, 11, 20, 41, 40, 56, 39, 53, 24, 61, 58, 13, 17, 19, 34, 42, 27, 32, 36, 67, 25, 3, 62, 5, 63, 9, 33, 10, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.18", "19 0.05", "2 -0.52", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "4 0.84", "5 0.42", "6 -0.14", "7 0.08", "8 0.03", "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 { 5, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "6 6 11 12 15 16 17 rings", "6 7 8 9 10 13 14 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }