PC-Compounds ::= { { id { id cid 662669 }, 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 }, element { o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 19, 3, 8, 12, 9, 8, 13, 9, 19, 28, 22, 24, 8, 9, 10, 11, 25, 13, 14, 15, 26, 27, 16, 17, 29, 30, 31, 32, 18, 33, 18, 34, 35, 20, 21, 22, 23, 36, 37, 24, 38, 39 }, order { double, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 29572, 10, -4 }, { -12411, 10, -4 }, { 967, 10, -4 }, { -32501, 10, -4 }, { 15131, 10, -4 }, { 48194, 10, -4 }, { -9554, 10, -4 }, { -19184, 10, -4 }, { 265, 10, -3 }, { -13934, 10, -4 }, { -27792, 10, -4 }, { -18136, 10, -4 }, { -3661, 10, -3 }, { -32881, 10, -4 }, { -20482, 10, -4 }, { -50276, 10, -4 }, { -46614, 10, -4 }, { -55319, 10, -4 }, { 27909, 10, -4 }, { 39386, 10, -4 }, { 51562, 10, -4 }, { 38073, 10, -4 }, { 62215, 10, -4 }, { 60034, 10, -4 }, { -6831, 10, -4 }, { -27552, 10, -4 }, { -11322, 10, -4 }, { 14719, 10, -4 }, { -26161, 10, -4 }, { -11109, 10, -4 }, { -24782, 10, -4 }, { -27375, 10, -4 }, { -5735, 10, -3 }, { -50488, 10, -4 }, { -66053, 10, -4 }, { 53005, 10, -4 }, { 28946, 10, -4 }, { 71917, 10, -4 }, { 68017, 10, -4 } }, y { { 19971, 10, -4 }, { 22276, 10, -4 }, { 20837, 10, -4 }, { 8868, 10, -4 }, { 1658, 10, -4 }, { -22476, 10, -4 }, { 554, 10, -4 }, { 1045, 10, -3 }, { 7582, 10, -4 }, { -12704, 10, -4 }, { -14997, 10, -4 }, { 3552, 10, -3 }, { -391, 10, -3 }, { -28076, 10, -4 }, { 41363, 10, -4 }, { -6501, 10, -4 }, { -30327, 10, -4 }, { -19522, 10, -4 }, { 7802, 10, -4 }, { -139, 10, -3 }, { 2151, 10, -4 }, { -13584, 10, -4 }, { -6734, 10, -4 }, { -1881, 10, -3 }, { -20912, 10, -4 }, { 34928, 10, -4 }, { 4189, 10, -3 }, { -8493, 10, -4 }, { -36626, 10, -4 }, { 42092, 10, -4 }, { 51394, 10, -4 }, { 35137, 10, -4 }, { 177, 10, -3 }, { -40461, 10, -4 }, { -21175, 10, -4 }, { 11668, 10, -4 }, { -16908, 10, -4 }, { -4289, 10, -4 }, { -26088, 10, -4 } }, z { { 15, 10, -2 }, { 1777, 10, -4 }, { 166, 10, -3 }, { 1327, 10, -4 }, { 82, 10, -3 }, { -7174, 10, -4 }, { 888, 10, -4 }, { 133, 10, -3 }, { 1118, 10, -4 }, { 37, 10, -3 }, { 341, 10, -4 }, { 2341, 10, -4 }, { 83, 10, -3 }, { -164, 10, -4 }, { -11483, 10, -4 }, { 791, 10, -4 }, { -19, 10, -3 }, { 29, 10, -3 }, { 1012, 10, -4 }, { 168, 10, -4 }, { 5614, 10, -4 }, { -6054, 10, -4 }, { 4661, 10, -4 }, { -1772, 10, -4 }, { 5, 10, -4 }, { 7904, 10, -4 }, { 8093, 10, -4 }, { 767, 10, -4 }, { -541, 10, -4 }, { -171, 10, -2 }, { -10689, 10, -4 }, { -17285, 10, -4 }, { 1158, 10, -4 }, { -581, 10, -4 }, { 275, 10, -4 }, { 10644, 10, -4 }, { -1087, 10, -3 }, { 8832, 10, -4 }, { -2777, 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 "000A1C8D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 6174, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4074, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 18337953514939644867", "105312 117 17680984093829621933", "10595046 47 18334298665553853484", "10693767 8 18055617663654034175", "11056379 131 18337392625874258316", "11809386 21 18187641345879793610", "12107183 9 18271258144578954689", "12166972 35 17676770971445588911", "12403259 226 18412822508021783888", "12760667 363 18342736325711008127", "12788726 201 18260540083392392019", "13402501 40 18343022203024390110", "13862211 1 18341048622802366407", "14347332 77 18335419054294962246", "14508225 48 18336818771474029429", "14790565 3 17332249693340999953", "14866123 147 18269280075942286369", "15042514 8 18411140225640950801", "15196674 1 18339643442187847147", "15250474 111 18116707427193448098", "15352361 1 18411982489828031898", "15927050 60 17980478963156260893", "16087824 20 18336826370131213645", "17492 89 18411700972434261846", "17844677 252 18410579457773612856", "17857418 61 18411982477017106474", "1813 80 17822007644407596348", "20403669 9 18343026596643811998", "21236236 1 18271243824984032769", "21267235 1 18410017662464871755", "21279426 13 18335976537187805511", "21478907 32 18410575093538097017", "21703447 108 18338221765564534032", "22950370 63 18338521962050174491", "23402539 116 18341890810064560591", "23522609 53 18122941777707042040", "23559900 14 18411972585559750432", "24771750 20 16887802320286497533", "255183 313 18125176948240749049", "3004659 81 18114740529444443350", "3103668 31 18188199915615881077", "335352 9 18411135862444509391", "3421961 26 18198340860664147592", "3882209 13 16976139253431541918", "4214541 1 18339924797427849376", "4409770 3 18262228908005656317", "463206 1 18264771149812423458", "5104073 3 18129938988929148138", "559249 180 18409445878148772899", "59755656 215 18335978675775791111", "59755656 520 18054227618552037113", "6138700 20 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"2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 7, 11, 10, 12, 8, 6, 9, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 -0.15", "12 0.26", "13 0.31", "14 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.54", "2 0.31", "20 0.09", "21 -0.15", "22 0.16", "23 -0.15", "24 0.16", "25 0.15", "28 0.37", "29 0.15", "3 -0.71", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.49", "6 -0.62", "8 0.11", "9 0.35" } }, { 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 { "8", "1 1 acceptor", "1 5 donor", "1 6 acceptor", "3 2 4 8 cation", "5 2 3 7 8 9 rings", "6 11 13 14 16 17 18 rings", "6 4 7 8 10 11 13 rings", "6 6 20 21 22 23 24 rings" } } }, count { heavy-atom 24, 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 3 } } }