PC-Compound ::= { id { id cid 443688 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 21, 21 }, aid2 { 13, 35, 16, 36, 19, 21, 20, 21, 6, 9, 11, 8, 10, 22, 8, 9, 12, 23, 15, 24, 25, 13, 26, 27, 14, 28, 29, 14, 17, 16, 30, 18, 16, 31, 32, 19, 33, 20, 34, 20, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 5, top 10, bottom 8, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 8, top 9, bottom 12, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 16, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 15, bottom 13, below 32, parity counterclockwise, 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 }, conformers { { x { { -33821, 10, -4 }, { -46405, 10, -4 }, { 40789, 10, -4 }, { 45808, 10, -4 }, { -11323, 10, -4 }, { -17901, 10, -4 }, { -4068, 10, -4 }, { -15015, 10, -4 }, { -8766, 10, -4 }, { -33031, 10, -4 }, { 2016, 10, -4 }, { 9417, 10, -4 }, { -39028, 10, -4 }, { 12293, 10, -4 }, { -22945, 10, -4 }, { -35749, 10, -4 }, { 18673, 10, -4 }, { 24561, 10, -4 }, { 30628, 10, -4 }, { 33491, 10, -4 }, { 50375, 10, -4 }, { -13395, 10, -4 }, { -3891, 10, -4 }, { -1472, 10, -4 }, { -18107, 10, -4 }, { -34944, 10, -4 }, { -37876, 10, -4 }, { 689, 10, -4 }, { 6043, 10, -4 }, { -4989, 10, -3 }, { -20733, 10, -4 }, { -35364, 10, -4 }, { 16556, 10, -4 }, { 26969, 10, -4 }, { -36301, 10, -4 }, { -44761, 10, -4 }, { 59629, 10, -4 }, { 52532, 10, -4 } }, y { { -3377, 10, -4 }, { -1739, 10, -3 }, { -17841, 10, -4 }, { 1671, 10, -4 }, { 19771, 10, -4 }, { 8772, 10, -4 }, { -479, 10, -4 }, { -3741, 10, -4 }, { 13718, 10, -4 }, { 10525, 10, -4 }, { 22932, 10, -4 }, { 274, 10, -4 }, { -2156, 10, -4 }, { 11747, 10, -4 }, { -14522, 10, -4 }, { -14995, 10, -4 }, { -10169, 10, -4 }, { 12811, 10, -4 }, { -8779, 10, -4 }, { 2369, 10, -4 }, { -11142, 10, -4 }, { 7929, 10, -4 }, { -6912, 10, -4 }, { 19447, 10, -4 }, { 13556, 10, -4 }, { 19242, 10, -4 }, { 12391, 10, -4 }, { 25857, 10, -4 }, { 31709, 10, -4 }, { -959, 10, -4 }, { -22851, 10, -4 }, { -23567, 10, -4 }, { -19027, 10, -4 }, { 21512, 10, -4 }, { 4658, 10, -4 }, { -2597, 10, -3 }, { -9669, 10, -4 }, { -17544, 10, -4 } }, z { { 24112, 10, -4 }, { -6347, 10, -4 }, { -2103, 10, -4 }, { 11116, 10, -4 }, { -4924, 10, -4 }, { 2782, 10, -4 }, { -14772, 10, -4 }, { -5059, 10, -4 }, { -18306, 10, -4 }, { 4485, 10, -4 }, { 1004, 10, -4 }, { -7929, 10, -4 }, { 10864, 10, -4 }, { 27, 10, -4 }, { -5038, 10, -4 }, { 2893, 10, -4 }, { -8961, 10, -4 }, { 6682, 10, -4 }, { -2212, 10, -4 }, { 5355, 10, -4 }, { 6332, 10, -4 }, { 12765, 10, -4 }, { -23624, 10, -4 }, { -24171, 10, -4 }, { -2409, 10, -3 }, { 10862, 10, -4 }, { -5187, 10, -4 }, { 11496, 10, -4 }, { -4214, 10, -4 }, { 11754, 10, -4 }, { -11653, 10, -4 }, { 9718, 10, -4 }, { -14847, 10, -4 }, { 12692, 10, -4 }, { 28994, 10, -4 }, { -10625, 10, -4 }, { 645, 10, -4 }, { 14964, 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 "0006C52800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 590527, 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 { 55989, 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 { "10618630 7 18259987080314137204", "11046707 91 18113054926189026111", "11132069 177 18342742892436221095", "11370993 144 17773325547217056618", "11543360 7 13695874748251252362", "11552529 35 17560510819580579230", "11578080 2 17531235197214926213", "11640471 11 14261350202466542677", "11796584 16 17022895774610767051", "12251169 10 18131070462901641509", "12363563 72 17967820474115364427", "12403259 415 13110700357765655537", "12507560 40 16343715317229572599", "12553582 1 18263098711148135711", "12596602 18 17346316033320764394", "12633257 1 18059869349978094361", "12670546 177 12107785211551276618", "12714826 92 17749668502167627412", "12788726 201 14346612948729582151", "12892183 10 17203333307624207211", "13140716 1 18343863307575127841", "13464514 151 9006790799198723532", "13544653 18 18259987097414924044", "13583140 156 17132105840875991251", "13675066 3 17346595249407979064", "14178342 30 17845112743626684047", "14787075 74 18260830445025780520", "14790565 3 17762620990115638952", "15163728 17 13038365631105469371", "15209289 33 18187088338464504066", "15209294 21 16988844977440071354", "15309172 13 17203322295512443092", "15375462 189 18261110747117820778", "15375462 478 17775568675781733157", "15653759 3 18336825299665530596", "16752209 62 16153972595930119261", "16945 1 18200888313400180317", "17349148 13 17846216713403860719", "17980427 23 17132120156519453753", "1813 80 17821734943880318332", "19141452 34 18413108351417551587", "193927 3 17676780824090146034", "19784866 34 9727643803792099125", "19862831 5 12901541343008415934", "200 152 14273741728892879716", "20281475 54 18335986445012478788", "20361792 2 17240204365183949933", "20645477 56 11959723906413475102", "20671657 53 16081372968202681068", "21033648 29 14045750300355224738", "21065199 12 18131067121680952794", "21637258 2 16660650682571706747", "21756936 100 16126670760688731400", "22079108 93 11959734914915970951", "22393880 68 11602539827726986320", "231179 274 12751242480342803146", "23227448 37 13326270624513402546", "23382010 3 10737287982258383333", "23402655 69 11602811393823988510", "23557571 272 17096068286392928636", "23559900 14 18266737970662186998", "24859131 72 18272652355076404847", "2838139 119 13829292646209109915", "3082319 5 11674871217113200475", "3286 77 18343016743782651712", "5104073 3 18199734879011566778", "6786 2 16379708680826822316", "7097593 13 18200875209143554689", "83771 10 18335137600772041084", "90316 7 18341621386545075473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40371, 10, -2 }, { 875, 10, -2 }, { 198, 10, -2 }, { 14, 10, -1 }, { 36, 10, -1 }, { 34, 10, -2 }, { 15, 10, -2 }, { -479, 10, -2 }, { 354, 10, -2 }, { -36, 10, -2 }, { -22, 10, -2 }, { -8, 10, -1 }, { 8, 10, -2 }, { 15, 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 { 913336, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2133, 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 "2010.07.16" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "25", "1 -0.68", "11 0.41", "12 -0.14", "13 0.28", "14 -0.14", "15 -0.29", "16 0.42", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.68", "20 0.08", "21 0.56", "3 -0.36", "31 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "4 -0.36", "5 -0.81", "6 0.41", "7 0.28", "8 -0.28", "9 0.27" } }, { 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 { 16, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "5 3 4 19 20 21 rings", "6 12 14 17 18 19 20 rings", "6 6 8 10 13 15 16 rings", "8 5 6 7 8 9 11 12 14 rings" } } }, count { heavy-atom 21, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }