PC-Compound ::= { id { id cid 3554111 }, 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 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 12, 12, 13, 14, 14, 15, 15, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 18, 16, 17, 16, 17, 18, 11, 14, 10, 11, 12, 9, 10, 16, 13, 17, 23, 13, 24, 25, 15, 19, 18, 20, 21, 26, 22, 27, 22, 28, 29 }, order { single, single, single, single, double, double, double, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, 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, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, conformers { { x { { 11348, 10, -4 }, { -50795, 10, -4 }, { -39194, 10, -4 }, { -55739, 10, -4 }, { 27239, 10, -4 }, { 1695, 10, -3 }, { -6254, 10, -4 }, { -28504, 10, -4 }, { -33456, 10, -4 }, { -14941, 10, -4 }, { 8422, 10, -4 }, { -114, 10, -2 }, { -25181, 10, -4 }, { 30476, 10, -4 }, { 34552, 10, -4 }, { -39643, 10, -4 }, { -47898, 10, -4 }, { 24266, 10, -4 }, { 40164, 10, -4 }, { 48133, 10, -4 }, { 53739, 10, -4 }, { 57716, 10, -4 }, { -11479, 10, -4 }, { -4742, 10, -4 }, { -29124, 10, -4 }, { 37191, 10, -4 }, { 51403, 10, -4 }, { 61204, 10, -4 }, { 6828, 10, -3 } }, y { { 11674, 10, -4 }, { 5911, 10, -4 }, { 25974, 10, -4 }, { -16732, 10, -4 }, { 27794, 10, -4 }, { -11306, 10, -4 }, { -376, 10, -3 }, { 4628, 10, -4 }, { -8158, 10, -4 }, { 7224, 10, -4 }, { -1589, 10, -4 }, { -16898, 10, -4 }, { -19213, 10, -4 }, { -7898, 10, -4 }, { 5406, 10, -4 }, { 13846, 10, -4 }, { -7466, 10, -4 }, { 15921, 10, -4 }, { -17984, 10, -4 }, { 8746, 10, -4 }, { -14739, 10, -4 }, { -138, 10, -3 }, { 17499, 10, -4 }, { -25497, 10, -4 }, { -29309, 10, -4 }, { -28442, 10, -4 }, { 19106, 10, -4 }, { -22628, 10, -4 }, { 114, 10, -3 } }, z { { 8, 10, -4 }, { -15, 10, -4 }, { 37, 10, -4 }, { -62, 10, -4 }, { -44, 10, -4 }, { 39, 10, -4 }, { 29, 10, -4 }, { 14, 10, -4 }, { -9, 10, -4 }, { 33, 10, -4 }, { 44, 10, -4 }, { 6, 10, -4 }, { -13, 10, -4 }, { 19, 10, -4 }, { -9, 10, -4 }, { 12, 10, -4 }, { -27, 10, -4 }, { -13, 10, -4 }, { 22, 10, -4 }, { -35, 10, -4 }, { -4, 10, -4 }, { -34, 10, -4 }, { 52, 10, -4 }, { 3, 10, -4 }, { -31, 10, -4 }, { 43, 10, -4 }, { -57, 10, -4 }, { -2, 10, -4 }, { -54, 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 "00363B3F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 681037, 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 { 35651, 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 { "10595046 47 18410012164784984694", "11405975 8 18410013268681302882", "11578080 2 16842746416601693378", "12107183 9 17760644772123598634", "12166972 35 18202566202435313928", "12236239 1 18059858371978433722", "12403259 226 18340481257606831521", "13073987 5 18410291393704939298", "13167823 11 18410571794765914759", "14341114 176 18411423925035862554", "14866123 147 17262728677149808018", "15042514 8 18265617778899405379", "15183329 4 18410293579822109274", "15196674 1 18410856546786549184", "15788980 27 18333735710450915994", "1601671 61 18411419488851694988", "17349148 13 17632580443863353850", "17492 89 18264772253660956731", "17844677 252 18411707585977080960", "1813 80 17095240319998598716", "18681886 176 18272365404301241482", "200 152 18131632291953176451", "20645477 70 18341334414284552190", "21033648 29 17749655346920469125", "21065198 57 18410012182170744650", "21236236 1 18412825764318481445", "21267235 1 18410300228320954011", "21279426 13 18266741277459859926", "21421861 104 17678730143043962090", "21709351 56 18411412908265478709", "221357 26 18411978078996676781", "221490 88 18263932205729280234", "23402539 116 18272083890406081021", "23559900 14 18341044194115681737", "3004659 81 18261395512683129638", "335352 9 18338798918478671028", "34797466 226 17632585997905115580", "350125 39 18410857663894965945", "351380 180 18410855473213601719", "3545911 37 18413390955801810618", "3680242 22 18188768328371804042", "4073 2 18041003985224570122", "4214541 1 18410575072079000289", "474 4 17531532121362631196", "5104073 3 18410855455870125192", "542803 24 17346883342407215995", "543358 83 18408888413042252650", "559249 180 18338231566257922810", "633830 44 17530963631011894824", "67856867 119 18341046440721525216", "7495541 125 17489021681886264907", "77779 3 18410012147599840750", "9709674 26 18336832012341043019", "9981440 41 17326615203197441248" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41842, 10, -2 }, { 1324, 10, -2 }, { 23, 10, -1 }, { 59, 10, -2 }, { 77, 10, -2 }, { 76, 10, -2 }, { 0, 10, 0 }, { -145, 10, -2 }, { -2, 10, -2 }, { -32, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { -2, 10, -2 }, { -1, 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 { 96076, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2158, 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 "2010.05.05" }, value ivec { 1, 4, 3, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "29", "1 -0.3", "10 -0.15", "11 0.51", "12 -0.15", "13 -0.15", "14 0.18", "15 0.09", "16 0.63", "17 0.63", "18 0.63", "19 -0.15", "2 -0.3", "20 -0.15", "21 -0.15", "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 -0.57", "4 -0.57", "5 -0.57", "6 -0.63", "7 0.09", "8 0.09", "9 0.09" } }, { 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 { 12, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 2 8 9 16 17 rings", "6 1 6 11 14 15 18 rings", "6 14 15 19 20 21 22 rings", "6 7 8 9 10 12 13 rings" } } }, count { heavy-atom 22, 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 1 } }