PC-Compounds ::= { { id { id cid 22100938 }, 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 }, element { cl, cl, s, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24 }, aid2 { 18, 23, 12, 15, 6, 8, 10, 12, 14, 7, 25, 26, 9, 27, 28, 11, 29, 30, 11, 12, 13, 31, 32, 33, 16, 17, 15, 20, 21, 18, 34, 19, 35, 22, 22, 36, 23, 37, 24, 38, 39, 24, 40 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, double, 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, 40 }, conformers { { x { { -554, 10, -2 }, { 81707, 10, -4 }, { 2373, 10, -3 }, { -21992, 10, -4 }, { 29938, 10, -4 }, { -17489, 10, -4 }, { -4492, 10, -4 }, { -12164, 10, -4 }, { 5952, 10, -4 }, { -3515, 10, -3 }, { 2068, 10, -4 }, { 19852, 10, -4 }, { -45915, 10, -4 }, { 41831, 10, -4 }, { 40463, 10, -4 }, { -45685, 10, -4 }, { -56135, 10, -4 }, { -55674, 10, -4 }, { -66125, 10, -4 }, { 54794, 10, -4 }, { 51579, 10, -4 }, { -65894, 10, -4 }, { 65905, 10, -4 }, { 64295, 10, -4 }, { -159, 10, -2 }, { -24894, 10, -4 }, { -439, 10, -4 }, { -6817, 10, -4 }, { -1458, 10, -3 }, { -1267, 10, -3 }, { -35563, 10, -4 }, { -37334, 10, -4 }, { 9238, 10, -4 }, { -37836, 10, -4 }, { -56442, 10, -4 }, { -74082, 10, -4 }, { 56009, 10, -4 }, { 50397, 10, -4 }, { -73745, 10, -4 }, { 72945, 10, -4 } }, y { { 2889, 10, -3 }, { -5562, 10, -4 }, { 14369, 10, -4 }, { -11062, 10, -4 }, { -9606, 10, -4 }, { -7349, 10, -4 }, { 742, 10, -4 }, { -19866, 10, -4 }, { -5522, 10, -4 }, { -17406, 10, -4 }, { -15119, 10, -4 }, { -1728, 10, -4 }, { -7097, 10, -4 }, { -2561, 10, -4 }, { 10804, 10, -4 }, { 4734, 10, -4 }, { -9367, 10, -4 }, { 14295, 10, -4 }, { 193, 10, -4 }, { -7651, 10, -4 }, { 19228, 10, -4 }, { 12024, 10, -4 }, { 679, 10, -4 }, { 13941, 10, -4 }, { -16267, 10, -4 }, { -1125, 10, -4 }, { 181, 10, -3 }, { 10814, 10, -4 }, { -20513, 10, -4 }, { -30036, 10, -4 }, { -2522, 10, -3 }, { -22325, 10, -4 }, { -19979, 10, -4 }, { 6532, 10, -4 }, { -18542, 10, -4 }, { -1576, 10, -4 }, { -18023, 10, -4 }, { 29592, 10, -4 }, { 19383, 10, -4 }, { 20418, 10, -4 } }, z { { -1485, 10, -3 }, { -43, 10, -2 }, { 5258, 10, -4 }, { -2567, 10, -4 }, { -1943, 10, -4 }, { 1087, 10, -3 }, { 9911, 10, -4 }, { -905, 10, -3 }, { 829, 10, -4 }, { -2159, 10, -4 }, { -7828, 10, -4 }, { 969, 10, -4 }, { -184, 10, -4 }, { -755, 10, -4 }, { 3118, 10, -4 }, { -7568, 10, -4 }, { 9034, 10, -4 }, { -5735, 10, -4 }, { 10868, 10, -4 }, { -3071, 10, -4 }, { 4746, 10, -4 }, { 3483, 10, -4 }, { -1468, 10, -4 }, { 2391, 10, -4 }, { 17088, 10, -4 }, { 16033, 10, -4 }, { 2005, 10, -3 }, { 6211, 10, -4 }, { -19728, 10, -4 }, { -4942, 10, -4 }, { 5542, 10, -4 }, { -11736, 10, -4 }, { -14407, 10, -4 }, { -1488, 10, -3 }, { 14849, 10, -4 }, { 18045, 10, -4 }, { -6086, 10, -4 }, { 7757, 10, -4 }, { 5016, 10, -4 }, { 3637, 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 "01513BCA00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 521065, 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 { 30519, 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 { "10 15 18259706684128494539", "10066227 112 18341891904817302540", "100830 39 18408603634956714109", "10165383 225 18273217479153631603", "10554248 39 17275111639237284004", "106641 1 14201405996967557761", "10674148 151 18186518809696877538", "10730089 173 18407759223000927409", "10763959 59 18410574028666243784", "10835480 77 17988354996637280808", "11089746 13 15913326909828095594", "11135926 11 17346602950158195607", "11315181 36 17060063687404137906", "11646440 116 13984661464939690254", "11719270 70 17775287149735452942", "12236239 1 18059295469707723390", "12516196 113 11386364854831916607", "12596602 18 15430038773020841213", "13073987 5 17749105561379205795", "13167372 99 18412263934919183296", "13533116 47 16558475188991185990", "13914758 101 18335700525309060810", "14251752 14 18412823581952914328", "14251764 18 13984663672220525066", "14647877 103 17386002806925792453", "14849402 71 16443924884521563708", "14856354 85 16370731456639267947", "14933364 13 18407761443039758784", "15183329 4 18202280290524972161", "15238133 3 17749396965940347380", "15461852 350 18411975893528366855", "15604295 49 18269550710723209448", "15716309 27 12179841710673048851", "17780758 139 11891332016230152245", "18222031 100 13183025133345625418", "19611394 137 18043542805698460187", "20281389 69 18408885148350337921", "20511986 3 17774428486903954886", "21033648 29 18340757256415460896", "21054139 6 12679457590689589420", "21236236 1 17846788368908331881", "21315763 28 18340768229661353707", "21424621 283 17894630344256269760", "21756936 100 18113614591363066611", "21859007 373 18340192021793015524", "220451 1 16732977657127582738", "23402539 116 15913331307779596035", "23536379 177 18408322202670901962", "23559900 14 17203038703169765754", "23569914 2 17619575454854691273", "23569943 247 9293086053084505052", "2838139 119 18411974771840412157", "28498 318 18201725029612972326", "2916195 48 18333730213378041339", "29717793 49 17132123450764189652", "3004659 81 18341895208464512634", "3009799 131 16702020876607596346", "335352 9 18202003252898279430", "4073 2 18115311206297667074", "4938544 92 15791719764766544623", "504843 32 17632009845022436519", "5104073 3 17603861144828235219", "59682541 35 7853567982063169806", "59755656 215 18342179938699665422", "59755656 520 17822288019825875570", "7226269 152 18060139842923921595" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49154, 10, -2 }, { 2204, 10, -2 }, { 213, 10, -2 }, { 104, 10, -2 }, { 1002, 10, -2 }, { 92, 10, -2 }, { -3, 10, -2 }, { 724, 10, -2 }, { -47, 10, -2 }, { -2, 10, 0 }, { -64, 10, -2 }, { -118, 10, -2 }, { 16, 10, -2 }, { 189, 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 { 1043129, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2774, 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 { 5, 93, 23, 116, 88, 104, 21, 105, 17, 16, 99, 11, 96, 67, 110, 83, 113, 6, 91, 19, 92, 117, 24, 109, 33, 103, 2, 115, 101, 18, 7, 111, 25, 112, 31, 100, 76, 1, 85, 32, 102, 15, 114, 75, 12, 98, 106, 34, 97, 29, 30, 94, 22, 81, 51, 95, 89, 48, 86, 28, 77, 20, 4, 78, 43, 65, 47, 73, 70, 3, 71, 35, 68, 87, 69, 82, 26, 80, 14, 39, 9, 72, 27, 8, 108, 84, 66, 42, 59, 13, 54, 45, 60, 62, 10, 44, 74, 46, 38, 63, 79, 55, 50, 107, 61, 36, 57, 40, 90, 64, 49, 56, 58, 41, 52, 37, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.41", "11 -0.29", "12 0.33", "13 -0.14", "14 0.23", "15 0.04", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "3 -0.08", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "5 -0.57", "6 0.27", "7 0.14", "8 0.41", "9 -0.09" } }, { 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 { 38, 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 { "6", "1 4 cation", "1 5 acceptor", "5 3 5 12 14 15 rings", "6 13 16 17 18 19 22 rings", "6 14 15 20 21 23 24 rings", "6 4 6 7 8 9 11 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 1 } } }