Version2.0 2020-02-02T18:39:31Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 12-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(=O)oc2c1cccc2OCC(=O)N3C[C@H](C4(C3)CC[NH2+]CC4)C(=O)NCCSC(C)(C)C C39696537 RHF 6-31G(d) (6D,7F) Cc1cc(=O)oc2c1cccc2OCC(=O)N3C[C@H](C4(C3)CC[NH2+]CC4)C(=O)NCCSC(C)(C)C C01[X(C27H38N3O5S1)] 216 C1 620 O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)COc1cccc2c1oc(=O)cc2C)NCCSC(C)(C)C O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)COc1cccc2c1oc(=O)cc2C)NCCSC(C)(C)C CC1=CC(=O)Oc2c(OCC(=O)N3C[C@@H](C(=O)NCCSC(C)(C)C)C4(CC[NH2+]CC4)C3)cccc12 InChIKey=HQJPBAUONCCDNA-FQEVSTJZSA-O InChI=1S/C27H37N3O5S/c1-18-14-23(32)35-24-19(18)6-5-7-21(24)34-16-22(31)30-15-20(27(17-30)8-10-28-11-9-27)25(33)29-12-13-36-26(2,3)4/h5-7,14,20,28H,8-13,15-17H2,1-4H3,(H,29,33)/p+1/t20-/m0/s1 InChI=1/C27H37N3O5S/c1-18-14-23(32)35-24-19(18)6-5-7-21(24)34-16-22(31)30-15-20(27(17-30)8-10-28-11-9-27)25(33)29-12-13-36-26(2,3)4/h5-7,14,20,28H,8-13,15-17H2,1-4H3,(H,29,33)/p+1/t20-/m0/s1/fC27H38N3O5S/h28-29H/q+1 Cc1cc(=O)oc2c1cccc2OCC(=O)N3C[C@H](C4(C3)CC[NH2+]CC4)C(=O)NCCSC(C)(C)C C01[X(C27H38N3O5S1)] 216 C01 620 O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)COc1cccc2c1oc(=O)cc2C)NCCSC(C)(C)C O=C([C@@H]1CN(CC21CC[NH2]CC2)C(=O)COc1cccc2c1oc(=O)cc2C)NCCSC(C)(C)C CC1=CC(=O)Oc2c(OCC(=O)N3C[C@@H](C(=O)NCCSC(C)(C)C)C4(CC[NH2]CC4)C3)cccc12 InChIKey=AOBBGBPLDLPHDP-FQEVSTJZSA-N InChI=1S/C27H38N3O5S/c1-18-14-23(32)35-24-19(18)6-5-7-21(24)34-16-22(31)30-15-20(27(17-30)8-10-28-11-9-27)25(33)29-12-13-36-26(2,3)4/h5-7,14,20H,8-13,15-17,28H2,1-4H3,(H,29,33)/t20-/m0/s1 InChI=1/C27H38N3O5S/c1-18-14-23(32)35-24-19(18)6-5-7-21(24)34-16-22(31)30-15-20(27(17-30)8-10-28-11-9-27)25(33)29-12-13-36-26(2,3)4/h5-7,14,20H,8-13,15-17,28H2,1-4H3,(H,29,33)/t20-/m0/s1/f/h29H 4204.6032018599 -1979.5943128 1-A 29031.3976 138 482 620 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98362 -20.72422 -20.67660 -20.63451 -20.61927 -20.60428 -15.84318 -15.67953 -15.67123 -11.47758 -11.44436 -11.43427 -11.42473 -11.42144 -11.40488 -11.38655 -11.37506 -11.37069 -11.37009 -11.36702 -11.36236 -11.35773 -11.35522 -11.35200 -11.34504 -11.34308 -11.33173 -11.32932 -11.32826 -11.32464 -11.32295 -11.31959 -11.31699 -11.27568 -11.27334 -11.27033 -8.99420 -6.67717 -6.67562 -6.67370 -1.58317 -1.50622 -1.48910 -1.47787 -1.47235 -1.46748 -1.35419 -1.32894 -1.26354 -1.24113 -1.21052 -1.19199 -1.17712 -1.15690 -1.12764 -1.11938 -1.11484 -1.09257 -1.07177 -1.05831 -1.02197 -1.01776 -1.00793 -0.99922 -0.99648 -0.98146 -0.96711 -0.94525 -0.93598 -0.90646 -0.90448 -0.89480 -0.87925 -0.85992 -0.85316 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2234.47 2239.22 2242.54 2249.81 2254.76 2256.49 2272.27 2281.55 2292.09 2334.44 2338.29 2338.31 2345.38 2346.58 2350.17 2351.02 2352.53 2352.89 2365.76 2366.10 2366.41 2372.68 2375.64 2380.74 2382.05 2392.06 2405.46 2428.67 2466.33 2563.35 2598.65 2630.22 2646.22 2780.28 2801.12 2826.97 4586.41 4597.94 4607.59 4612.69 4624.93 4630.43 4656.25 4663.26 4682.25 4688.74 4689.06 4690.91 4700.02 4700.30 4714.55 4715.33 4717.35 4726.06 4733.42 4737.12 4744.59 4750.55 4759.57 4768.41 4769.20 4792.90 4794.33 4795.32 4796.10 4799.24 4868.79 4871.04 4890.55 4909.97 4916.50 5283.92 5376.61 5593.92 0.681941 0.715796 0.716740 0.611347 -1978.912372 -1978.878517 -1978.877573 -1978.982965 3.534865D-04 MUNgauss RevisionA2.0 retrievium 02-Feb-2020 DUDE Cc1cc(=O)oc2c1cccc2OCC(=O)N3C[C@H](C4(C3)CC[NH2+]CC4)C(=O)NCCSC(C)(C)C C39696537 RHF 6-31G(d) (6D,10F) C1 516.253218 |X|Y|Z| 155.156255 63.275251 30.888739 67.184297 23 6 7 8 19 2 2 |36.858105| |12.668723|36.858105| |7.686890|14.246211|36.858105| |4.968953|7.794807|13.103531|36.858105| |3.945874|5.371664|8.105021|15.934317|73.516695| |4.447935|6.854457|7.982647|14.194749|15.552655|73.516695| |4.987649|7.808720|6.934532|8.035936|9.862479|24.970212|36.858105| |7.408348|13.001235|7.901341|6.768853|8.449775|14.133831|13.720531|36.858105| |6.348012|7.538794|5.133305|4.525910|6.270702|9.274307|7.953791|13.634195|36.858105| |4.352160|5.045383|3.954345|3.810409|5.514857|8.229469|6.902553|7.912001|13.841497|36.858105| |3.659933|4.488137|3.821717|4.007533|5.868959|9.397773|7.983451|6.849931|7.949375|13.702891|36.858105| |3.815920|5.099058|4.605009|5.286627|7.495205|14.452133|13.698059|7.864181|6.853245|7.924212|13.823353|36.858105| |3.075692|3.945589|3.856482|4.715674|7.255706|12.537505|7.970422|5.199272|4.600965|5.221791|8.017405|13.998773|73.516695| |2.756908|3.434087|3.425446|4.156232|6.686362|10.119518|5.889185|4.261099|3.845798|4.286951|5.949072|8.057136|23.948474|36.858105| |2.694706|3.378314|3.587901|4.613010|7.893673|10.679103|5.251305|3.890179|3.339371|3.457620|4.314085|5.774472|13.838138|12.506994|36.858105| |2.699147|3.333588|3.564050|4.438375|7.676926|9.457966|4.699687|3.708444|3.193665|3.227302|3.824007|4.824996|9.962272|8.050687|15.864981|73.516695| |2.497138|3.103297|3.402978|4.502866|8.280112|9.917400|4.549118|3.445080|2.942404|3.003221|3.656854|4.795801|11.507197|7.728363|14.095827|15.173542|53.358707| |2.348117|2.879673|3.106402|4.000817|7.298719|8.779654|4.203741|3.224014|2.812072|2.920195|3.590204|4.601237|11.488440|6.441422|7.569931|9.407395|17.840520|36.858105| |2.076760|2.481084|2.725604|3.430695|6.627253|6.866220|3.268882|2.658283|2.338540|2.381980|2.793671|3.394348|7.563950|4.309419|5.183726|7.458164|11.015770|12.332799|36.858105| |2.033620|2.410713|2.644566|3.279815|6.337291|6.444336|3.100475|2.563028|2.265056|2.298284|2.663630|3.188846|6.898038|3.718752|4.195089|6.192223|7.980481|8.772783|17.557424|0.500000| |2.175142|2.612002|2.974287|3.841760|7.941455|7.266855|3.289232|2.705931|2.327243|2.305189|2.638168|3.230328|6.820830|3.977243|5.240796|8.138560|11.010412|7.857721|12.271302|0.241956|36.858105| |2.326902|2.831968|3.206853|4.199153|8.403548|8.224621|3.699376|2.978910|2.543776|2.527541|2.928798|3.655563|7.831969|5.002998|7.888925|12.544142|17.871861|7.845004|7.904344|0.158124|12.367692|36.858105| |2.419483|2.944352|3.486097|4.668123|10.456227|8.295941|3.569451|2.959386|2.479373|2.391522|2.684635|3.320480|6.674118|3.623288|4.507534|7.131022|8.367464|6.244260|7.598516|0.204866|12.319994|7.497188|36.858105| |2.455189|2.942182|3.605863|4.696927|11.515327|7.534749|3.259061|2.821561|2.352402|2.217496|2.415897|2.924823|5.587491|3.095700|3.846020|6.581236|6.402378|4.338354|4.889747|0.130477|7.422978|6.039225|12.527677|36.858105| |2.070805|2.398491|2.832140|3.444349|7.699938|5.694139|2.612656|2.314833|1.990443|1.900295|2.058049|2.418025|4.639724|2.634747|3.220859|5.627282|5.275370|3.635636|4.364457|0.116924|6.447137|5.114215|7.685907|12.601801|53.358707| |2.042901|2.333701|2.764655|3.267979|7.275554|5.274822|2.450873|2.215114|1.910717|1.809785|1.934653|2.247725|4.232639|2.410507|2.911513|5.214025|4.575212|3.108015|3.569739|0.095747|4.912966|4.297672|5.679375|9.160113|25.697426|0.500000| |1.955876|2.243543|2.616682|3.126023|6.814256|5.216796|2.434778|2.172096|1.885747|1.807765|1.953594|2.273091|4.361508|2.439893|2.896566|4.972404|4.741707|3.435344|4.230798|0.119222|5.757069|4.349280|7.007731|9.173523|25.691490|0.328387|0.500000| |1.913494|2.210062|2.541645|3.074233|6.539167|5.320521|2.492078|2.185616|1.906688|1.851965|2.030409|2.374583|4.665177|2.747191|3.440718|6.065533|5.739719|3.850527|4.829587|0.121411|7.486353|6.047936|6.520421|7.581773|17.232712|0.254741|0.255928|36.858105| |1.895912|2.209986|2.497504|3.063673|6.320391|5.562715|2.620368|2.246373|1.971284|1.948405|2.180216|2.569161|5.235310|3.087607|3.873201|6.457406|6.988383|4.985370|7.339636|0.174165|12.385822|7.421847|7.622875|6.475674|10.450657|0.157553|0.195348|12.507630|36.858105| |1.813090|2.115786|2.275364|2.746599|5.195746|5.438915|2.718133|2.272264|2.056271|2.126164|2.478972|2.890332|6.363748|3.820520|4.418471|6.642962|8.218853|7.604298|12.469765|0.246911|7.356158|6.056611|4.907492|3.719300|4.919400|0.085082|0.098264|4.265343|6.387524|36.858105| |1.746377|2.024217|2.174623|2.599483|4.921120|5.091079|2.559354|2.162113|1.964853|2.028188|2.346410|2.708956|5.866840|3.699027|4.425011|6.969147|7.814583|6.012098|7.952344|0.164476|6.553463|6.242390|4.322755|3.519575|4.806086|0.084621|0.093659|4.414366|6.377973|15.821391|73.516695| |1.682629|1.938163|2.053882|2.421674|4.507261|4.782655|2.458968|2.089099|1.923975|2.008731|2.331037|2.647166|5.746131|3.331959|3.575608|5.436338|6.119653|5.850763|7.857542|0.210607|5.088152|4.293539|3.954311|3.091474|4.115752|0.072685|0.084668|3.410134|4.686546|14.163961|15.119767|53.358707| |1.510497|1.713279|1.794539|2.068083|3.811087|4.047272|2.128503|1.844042|1.727417|1.815188|2.084431|2.302779|4.888217|2.886272|3.023138|4.748655|4.840035|4.223587|5.001456|0.133472|3.797309|3.434795|3.068993|2.544171|3.462080|0.062705|0.071137|2.884824|3.722783|7.745274|12.113762|17.803272|36.858105| |1.387598|1.557731|1.641125|1.872714|3.491567|3.579419|1.872732|1.649114|1.543941|1.602811|1.806052|1.982965|4.090659|2.402977|2.559688|4.145479|4.051236|3.372019|4.115084|0.112873|3.416307|3.030382|2.818524|2.413491|3.408708|0.062191|0.071111|2.868686|3.627465|5.803307|9.927870|10.456965|12.462337|36.858105| |1.245226|1.380374|1.437704|1.610938|2.968017|3.069144|1.635992|1.462141|1.388771|1.449487|1.618352|1.739867|3.529663|2.081298|2.165175|3.569180|3.284283|2.651079|3.009079|0.082268|2.607737|2.423251|2.229688|1.969955|2.773232|0.051763|0.057509|2.295945|2.736389|3.882354|6.985071|6.389651|7.006337|10.484005|388.023441| |1.150879|1.265787|1.324624|1.472938|2.735105|2.759231|1.464177|1.323414|1.254799|1.295961|1.427516|1.532257|3.053367|1.795152|1.891806|3.179414|2.851563|2.243232|2.566191|0.070589|2.338742|2.164451|2.035534|1.848346|2.666304|0.050357|0.055699|2.210199|2.550541|3.150075|5.783948|4.817559|4.478818|6.556668|73.296612|36.858105| |1.140580|1.252335|1.315853|1.461489|2.728770|2.716366|1.434666|1.301044|1.229667|1.262494|1.383788|1.488715|2.947891|1.706600|1.801060|3.019161|2.737145|2.175539|2.527273|0.071380|2.316434|2.090160|2.058087|1.872410|2.723625|0.051391|0.057874|2.222587|2.552880|3.003519|5.325862|4.623311|4.025005|5.844398|48.460049|12.438319|36.858105| |1.065854|1.163672|1.209005|1.330747|2.451948|2.491332|1.336063|1.217597|1.164281|1.206011|1.320908|1.401569|2.767654|1.624956|1.688529|2.855146|2.497234|1.949196|2.163474|0.059539|1.985531|1.872603|1.758426|1.613006|2.305329|0.043999|0.047956|1.882981|2.124576|2.578843|4.726037|3.900505|3.542906|4.520465|50.572375|12.414624|7.596308|36.858105| |1.162245|1.279203|1.345335|1.498904|2.800069|2.792542|1.472622|1.331014|1.256296|1.291157|1.419638|1.531251|3.045604|1.814339|1.946587|3.316603|2.930075|2.246193|2.583610|0.069530|2.430273|2.276239|2.085392|1.921856|2.818072|0.053472|0.058349|2.391933|2.726677|3.178949|6.121050|4.583197|4.072491|5.652788|48.497150|12.434600|7.565362|7.600785|36.858105| |17.618615|8.897278|7.364992|4.715648|6.995682|7.085792|4.159141|5.484879|4.686453|3.502605|3.073774|3.255456|4.859460|2.492613|2.498997|4.491916|3.204832|2.210494|1.994998|0.054445|2.119294|2.246263|2.381431|2.476135|2.856511|0.058173|0.055070|1.916441|1.871174|1.743261|2.993590|2.198999|1.451900|1.345436|8.583552|1.123748|1.117662|1.040152|1.137981|0.500000| |17.561522|8.893320|5.974451|4.273378|6.177609|7.097064|4.583644|6.653641|6.407785|4.443431|3.637716|3.667945|5.255033|2.715511|2.631276|4.764111|3.255528|2.224623|1.963472|0.052963|2.051413|2.226204|2.232490|2.264179|2.638304|0.053260|0.050690|1.818018|1.800611|1.738093|3.003267|2.195580|1.460404|1.341478|8.618987|1.120560|1.105219|1.041562|1.134165|0.301228|0.500000| |17.560377|8.890397|5.971468|4.275195|6.188839|7.094797|4.575017|6.648107|6.404513|4.437859|3.629734|3.657482|5.245276|2.597400|2.489968|4.357104|3.176464|2.245638|1.989954|0.054700|2.050023|2.158977|2.278792|2.277658|2.636227|0.052829|0.051380|1.791553|1.791976|1.743942|2.966349|2.228238|1.473374|1.352761|8.662174|1.124206|1.116881|1.043983|1.128950|0.301198|0.301866|0.500000| |6.997110|9.001609|17.769051|8.887084|13.058322|10.186985|4.991949|5.584148|4.114722|3.276836|3.149470|3.660494|5.683486|2.918656|3.109112|5.583075|4.098496|2.762941|2.508770|0.068089|2.781397|2.945995|3.290772|3.564570|3.866736|0.078681|0.073014|2.502136|2.401044|2.115550|3.614706|2.606930|1.683828|1.559328|9.743581|1.274924|1.271995|1.164828|1.298665|0.222571|0.152381|0.152297|0.500000| |7.177224|6.890528|4.663923|3.909601|5.585488|7.472917|5.652324|8.885335|17.758561|8.975319|5.658006|4.944983|6.496430|3.176408|2.838440|4.917273|3.459813|2.436022|2.078498|0.056262|2.082890|2.254021|2.224427|2.146528|2.503669|0.049492|0.048589|1.755556|1.796584|1.847159|3.153173|2.366438|1.574993|1.421687|9.161061|1.172547|1.151623|1.092782|1.174410|0.142002|0.215964|0.216506|0.109220|0.500000| |3.801841|4.095357|3.293796|3.146175|4.699912|6.526888|4.969313|5.633314|8.948135|17.742324|8.912643|5.648506|7.508025|3.636426|2.970106|4.987108|3.556696|2.564439|2.134101|0.057468|2.055595|2.234591|2.114866|1.971956|2.337875|0.045626|0.045625|1.681632|1.766537|1.939899|3.304577|2.523333|1.698312|1.506281|9.798497|1.234214|1.200949|1.156305|1.226490|0.086868|0.110362|0.110307|0.078500|0.216310|0.500000| |3.043368|3.582010|3.161936|3.350672|5.106843|7.601639|5.679281|4.941354|5.645359|8.862731|17.732851|9.011337|13.078169|5.861842|4.079489|6.369900|4.749820|3.506925|2.734474|0.072374|2.522054|2.784230|2.507502|2.237124|2.639560|0.050517|0.051408|1.938613|2.104614|2.488454|4.191491|3.232773|2.151307|1.846073|11.867969|1.458680|1.405936|1.355610|1.443235|0.072853|0.084667|0.084521|0.074599|0.124212|0.213797|0.500000| |2.403673|2.898895|2.887231|3.417407|5.662263|7.835624|4.536426|3.505836|3.286658|3.733243|5.054514|6.035801|16.788989|17.591785|8.878001|11.177436|9.310085|6.415833|4.361000|0.104269|3.799526|4.598655|3.344710|2.826858|3.369509|0.062709|0.064449|2.627140|3.018681|4.109967|7.080374|4.984427|3.222225|2.607038|16.134662|1.917573|1.803491|1.737314|1.925209|0.060937|0.065908|0.063820|0.069944|0.077332|0.091594|0.150641|0.500000| |2.854646|3.508067|3.396724|3.935685|6.206990|9.230579|5.769570|4.415025|4.120797|4.673510|6.371892|7.742659|16.390687|17.651540|9.027977|13.850185|7.792488|4.749884|3.501986|0.085698|3.360600|4.210265|3.122518|2.786227|3.268503|0.062100|0.061629|2.494170|2.719796|3.194081|5.638919|3.853401|2.527114|2.149302|13.522937|1.660306|1.574999|1.518456|1.685697|0.071020|0.080003|0.074083|0.080423|0.094452|0.110493|0.173493|0.300736|0.500000| |2.570859|3.210386|3.466872|4.550301|8.111875|10.358230|4.872030|3.634873|3.113628|3.208153|3.966272|5.263019|13.002607|6.110266|6.480009|8.375884|12.321548|17.620308|8.736655|0.224425|6.524803|6.171176|6.377305|4.385644|4.798269|0.084379|0.093766|3.523582|4.331862|5.617760|8.088144|6.567013|3.614774|2.973212|16.993658|2.049900|2.017352|1.800596|2.033169|0.066777|0.066615|0.068817|0.084279|0.074100|0.077111|0.105113|0.159357|0.127666|0.500000| |2.195794|2.645240|2.768902|3.413891|6.048217|7.489826|3.859936|3.017448|2.723860|2.917526|3.655904|4.491169|11.634084|6.764735|6.778071|8.574879|12.284066|17.597767|8.699161|0.193360|5.692124|5.890300|4.635945|3.486420|4.149787|0.074010|0.081063|3.268041|4.144382|7.457644|10.601311|8.645023|4.711242|3.548097|20.117164|2.323361|2.220090|2.031872|2.297175|0.057044|0.058412|0.058873|0.068553|0.065639|0.072149|0.103354|0.216263|0.136568|0.303383|0.500000| |2.101995|2.499403|2.772220|3.458644|6.752287|6.693214|3.175520|2.629862|2.302879|2.312701|2.661347|3.207315|6.803140|4.531914|6.780884|11.787482|12.397427|6.227577|6.600547|0.135113|8.750276|17.611516|5.513896|4.824655|6.185921|0.109362|0.108806|5.868922|7.154682|6.167383|13.111973|5.861668|3.589906|3.199621|18.285092|2.301746|2.184133|1.982857|2.469576|0.056494|0.056573|0.054338|0.071629|0.057263|0.057624|0.071538|0.121232|0.109457|0.135194|0.146289|0.500000| |2.524532|3.101757|3.618649|4.845059|10.115560|8.997203|3.899027|3.176287|2.655462|2.575715|2.923757|3.663084|7.423480|4.664852|7.286435|13.372072|12.488535|5.898334|5.694024|0.127182|8.620405|17.630943|7.152982|6.857279|7.431539|0.132128|0.122888|6.041943|6.186143|4.524763|8.288197|4.718703|2.876205|2.601351|15.210231|1.947794|1.892784|1.706033|2.054294|0.068257|0.067019|0.063998|0.092960|0.065596|0.062889|0.075643|0.113934|0.114439|0.144863|0.129129|0.302038|0.500000| |2.752830|3.466077|4.163992|5.988696|13.371680|10.981076|4.415807|3.524486|2.869726|2.745988|3.114531|3.997885|8.013496|4.140891|5.072379|7.746358|9.227209|6.939319|6.888894|0.186500|8.718999|7.007588|17.642153|9.099933|7.656529|0.127700|0.143682|4.898515|5.515788|4.469595|6.966818|5.046436|2.904139|2.606433|14.954292|1.899074|1.907866|1.661310|1.927849|0.074342|0.069717|0.071874|0.105519|0.070383|0.066303|0.079298|0.102774|0.097684|0.222728|0.139053|0.140314|0.193270|0.500000| |2.247504|2.679974|3.113228|3.966728|8.505784|7.037611|3.171266|2.690521|2.296592|2.226765|2.480147|2.993305|5.965451|3.170496|3.721134|5.887144|6.618494|5.439466|7.064542|0.227053|8.791177|5.487666|17.495037|8.913115|9.393498|0.144113|0.204746|5.701250|6.842679|4.742485|7.159509|5.509254|3.116572|2.907678|16.197072|2.088134|2.150887|1.795876|2.111620|0.061654|0.057417|0.059707|0.082631|0.057748|0.055262|0.064982|0.083321|0.076463|0.159265|0.118311|0.123052|0.141999|0.302782|0.500000| |2.624598|3.178918|3.970396|5.274798|13.458416|8.221290|3.489591|3.018512|2.485534|2.322503|2.522339|3.075944|5.802499|3.291891|4.232261|7.569906|6.754571|4.216213|4.445284|0.113497|6.616922|6.558441|8.753161|17.695893|12.379408|0.224714|0.180810|6.889099|5.666533|3.493480|6.073405|3.921368|2.413552|2.272580|13.398679|1.765627|1.766032|1.552694|1.848959|0.073624|0.067722|0.066409|0.109032|0.062870|0.057069|0.064339|0.081806|0.083525|0.116602|0.095001|0.144736|0.241293|0.216347|0.173337|0.500000| |2.558881|3.040034|3.795634|4.799861|12.014950|7.304374|3.190963|2.835535|2.355292|2.188301|2.343622|2.806121|5.210200|2.809772|3.341593|5.722145|5.329148|3.744211|4.078579|0.114024|5.433482|4.601080|8.788956|17.653372|12.321624|0.221681|0.224093|5.572429|4.886074|3.180104|5.298523|3.742522|2.295186|2.189219|12.898315|1.711626|1.748517|1.506821|1.764305|0.072730|0.064590|0.066186|0.107373|0.060249|0.054146|0.059884|0.071211|0.071129|0.109438|0.085804|0.105947|0.142697|0.214720|0.216708|0.303317|0.500000| |1.985558|2.299666|2.651799|3.211146|6.815612|5.538490|2.587938|2.269733|1.973086|1.910607|2.092175|2.453147|4.792858|2.888320|3.723481|6.842051|6.022464|3.779494|4.427811|0.107789|6.734803|6.652648|5.760702|6.947768|12.434594|0.224358|0.181220|17.625011|8.755454|3.966768|7.580020|4.290138|2.713965|2.656079|15.462297|2.083289|2.059787|1.796857|2.269452|0.055228|0.052786|0.051129|0.072446|0.050420|0.048084|0.055281|0.075817|0.073719|0.095274|0.089611|0.187015|0.201510|0.129310|0.132657|0.207132|0.142882|0.500000| |1.737645|1.973490|2.241254|2.633832|5.478786|4.551082|2.183520|1.946546|1.721175|1.676068|1.822649|2.094512|4.078286|2.398996|2.914593|5.176377|4.701830|3.234456|4.006232|0.103794|5.455615|4.604209|4.893380|5.568965|12.361858|0.222805|0.224319|17.623115|8.769916|3.765937|7.031101|4.263688|2.737893|2.818524|16.245345|2.260989|2.293339|1.921034|2.484216|0.048538|0.046056|0.045420|0.061847|0.044390|0.042653|0.048655|0.064521|0.061234|0.082835|0.078812|0.130152|0.126746|0.107875|0.127992|0.142347|0.126291|0.301272|0.500000| |1.794136|2.071243|2.324831|2.803961|5.729348|5.070412|2.424391|2.101284|1.859358|1.840922|2.048852|2.385094|4.824900|2.773202|3.318842|5.467893|5.827417|4.499412|6.811937|0.184891|8.796206|5.448959|6.851739|5.702791|9.442680|0.144637|0.207099|8.904578|17.487494|6.097451|10.006018|6.634645|3.842322|3.882489|20.329037|2.693576|2.775778|2.215565|2.834658|0.049293|0.047141|0.047553|0.062430|0.047312|0.046631|0.055189|0.076170|0.068050|0.112637|0.106683|0.144305|0.130672|0.139655|0.201760|0.131702|0.128727|0.173161|0.215085|0.500000| |1.775339|2.052042|2.279823|2.746570|5.501866|5.066982|2.447376|2.106958|1.874790|1.873002|2.102331|2.445944|5.020558|3.047735|3.809203|6.433460|6.685606|4.682805|6.606736|0.150821|8.783037|6.892596|5.519986|4.858667|7.621573|0.127005|0.143905|8.987958|17.648262|7.006977|14.509983|6.770335|4.107624|4.063397|21.556910|2.822589|2.757793|2.319419|3.099830|0.048478|0.047302|0.046667|0.060696|0.047541|0.047486|0.057023|0.084586|0.075045|0.109231|0.113746|0.217737|0.154767|0.122972|0.139903|0.126846|0.107487|0.212795|0.212996|0.303542|0.500000| |1.713759|1.974953|2.089267|2.459479|4.560424|4.862222|2.506510|2.131276|1.963373|2.049418|2.376228|2.695994|5.822046|3.239737|3.388985|5.114700|5.757708|5.794534|7.532148|0.238961|4.803110|3.947987|4.004641|3.079114|4.027881|0.071107|0.084166|3.207526|4.296988|9.406599|10.875068|26.086539|9.012479|6.255670|29.565469|3.223565|3.206177|2.664804|2.999807|0.045658|0.045354|0.046623|0.054045|0.049263|0.052511|0.067151|0.097747|0.076317|0.142101|0.172612|0.105594|0.090717|0.106076|0.118165|0.078554|0.077484|0.081640|0.081721|0.128061|0.119789|0.500000| |1.475386|1.665154|1.727368|1.971045|3.591168|3.872664|2.068518|1.802533|1.705956|1.806980|2.074660|2.259580|4.770637|2.762298|2.793474|4.374906|4.362808|3.858524|4.302453|0.119496|3.291976|3.011625|2.780012|2.317863|3.114038|0.056898|0.064289|2.525605|3.157788|5.828356|8.995058|12.594683|17.597764|8.823638|47.457494|4.170597|3.812381|3.468390|3.611391|0.039270|0.039630|0.040245|0.044942|0.043273|0.047261|0.060076|0.086328|0.067529|0.095108|0.122444|0.085645|0.071493|0.074575|0.079147|0.061141|0.059020|0.066316|0.066685|0.090987|0.093779|0.230730|0.500000| |1.514448|1.718028|1.792015|2.062095|3.777175|4.059859|2.148696|1.858519|1.747230|1.845858|2.129091|2.344599|5.005498|3.054338|3.203718|5.066653|5.019537|4.191917|4.696296|0.118481|3.693959|3.534006|2.936623|2.471848|3.353120|0.061216|0.067716|2.833434|3.596027|7.306710|13.331114|12.530774|17.648513|8.850255|46.231843|4.243996|3.622263|3.462228|4.057972|0.040335|0.040933|0.040871|0.046581|0.044188|0.048033|0.061403|0.096561|0.074659|0.097472|0.132931|0.105967|0.081917|0.077851|0.080588|0.066373|0.061568|0.075792|0.074489|0.098966|0.113260|0.182835|0.302443|0.500000| |1.401856|1.576031|1.672693|1.916830|3.609097|3.635779|1.882936|1.657435|1.541708|1.589546|1.785762|1.974429|4.060853|2.417722|2.644067|4.338852|4.216601|3.396681|4.256974|0.113009|3.698564|3.275809|2.967230|2.571859|3.715205|0.067612|0.077049|3.234090|4.139732|6.122481|11.492555|9.411241|8.903341|17.616228|55.959989|6.328778|5.570782|4.285879|6.441904|0.037892|0.037681|0.037749|0.044310|0.039457|0.041361|0.050333|0.072063|0.060266|0.082091|0.096700|0.098503|0.077766|0.074814|0.084006|0.067428|0.063972|0.082843|0.089376|0.122162|0.135251|0.151777|0.174111|0.216257|0.500000| |1.377715|1.543680|1.630998|1.857850|3.478824|3.524752|1.838165|1.625299|1.518689|1.568696|1.757795|1.930641|3.948718|2.271723|2.411395|3.898496|3.836101|3.244576|4.029554|0.116465|3.352288|2.878372|2.852631|2.435159|3.453446|0.062824|0.073451|2.844064|3.580699|5.267169|8.459307|9.638933|8.859989|17.587134|56.018748|5.991912|6.337199|4.222443|4.959871|0.037210|0.036819|0.037438|0.043203|0.038938|0.040943|0.049665|0.067587|0.056441|0.081494|0.093022|0.082330|0.069379|0.072888|0.083991|0.062732|0.061994|0.071838|0.078043|0.110989|0.107209|0.180207|0.209768|0.173980|0.300784|0.500000| |1.125833|1.233893|1.291160|1.429343|2.655335|2.663498|1.414440|1.285138|1.219382|1.255397|1.375262|1.472572|2.911219|1.670107|1.741371|2.902445|2.637521|2.121579|2.435898|0.069762|2.201294|1.984747|1.982468|1.793252|2.575442|0.048599|0.054878|2.067245|2.373439|2.853465|4.943443|4.500311|3.916016|5.383897|45.836808|8.765821|17.577668|6.909099|5.490583|0.030596|0.030272|0.030747|0.034622|0.031745|0.033254|0.038927|0.049134|0.042793|0.055186|0.060546|0.056969|0.050022|0.051511|0.057920|0.046897|0.046861|0.053285|0.058651|0.071790|0.070049|0.089003|0.108021|0.096148|0.132837|0.170049|0.500000| |1.083935|1.184118|1.244613|1.374284|2.568960|2.536267|1.340620|1.223621|1.157714|1.184190|1.289613|1.383201|2.715312|1.571819|1.661471|2.810371|2.504744|1.964653|2.261436|0.063718|2.118811|1.925568|1.904711|1.760953|2.581465|0.049188|0.054899|2.096981|2.352350|2.625275|4.702840|3.923481|3.300221|4.458331|36.056592|8.837899|17.533742|6.961393|6.902346|0.029597|0.029209|0.029474|0.033574|0.030237|0.031353|0.036299|0.045836|0.040576|0.050927|0.055288|0.055906|0.048986|0.049048|0.055176|0.046267|0.045909|0.054152|0.060806|0.070749|0.070248|0.076085|0.087084|0.084664|0.123601|0.131516|0.301003|0.500000| |1.200894|1.324671|1.400801|1.566580|2.947147|2.904638|1.520330|1.372576|1.288489|1.317729|1.447249|1.570155|3.120044|1.801647|1.921975|3.210516|2.964095|2.369700|2.829489|0.080560|2.597113|2.291134|2.294405|2.074982|3.050567|0.057059|0.065409|2.504760|2.921183|3.374845|5.917479|5.184353|4.362069|6.635194|44.265068|8.730794|17.558101|5.492134|6.885583|0.032735|0.032214|0.032608|0.037639|0.033444|0.034653|0.040648|0.052630|0.045896|0.060865|0.066379|0.066292|0.057309|0.058342|0.067220|0.053840|0.053581|0.063483|0.072136|0.090277|0.087596|0.099711|0.110999|0.106057|0.183355|0.217410|0.300913|0.302464|0.500000| |1.063860|1.161089|1.202421|1.321860|2.425750|2.483598|1.337597|1.218894|1.169110|1.215232|1.332813|1.409472|2.786000|1.649678|1.708433|2.898880|2.503684|1.937790|2.120911|0.057671|1.948275|1.867775|1.716122|1.576505|2.240579|0.042856|0.046222|1.837099|2.066813|2.539453|4.727251|3.797043|3.478551|4.223791|47.620603|8.747764|5.500041|17.567217|6.911562|0.028783|0.028975|0.028913|0.032116|0.030470|0.032423|0.038132|0.049249|0.042998|0.049496|0.056518|0.055339|0.047279|0.045269|0.048231|0.042473|0.040810|0.049201|0.051802|0.059000|0.063074|0.071345|0.094552|0.098083|0.112591|0.105353|0.140946|0.141462|0.122446|0.500000| |1.019295|1.108460|1.153161|1.264048|2.334242|2.350563|1.259340|1.153608|1.102835|1.137426|1.238547|1.312762|2.573189|1.508198|1.572956|2.678913|2.318168|1.793467|1.989591|0.054847|1.857159|1.752525|1.659664|1.540097|2.217246|0.042596|0.046212|1.805374|2.005241|2.328061|4.278467|3.451524|3.018637|3.779271|36.917522|8.835662|6.927214|17.547490|6.970767|0.027717|0.027679|0.027722|0.030992|0.028850|0.030323|0.035177|0.044444|0.039340|0.046279|0.051439|0.051489|0.044736|0.043465|0.047112|0.041206|0.040111|0.047868|0.051642|0.058154|0.060545|0.066011|0.081499|0.082045|0.103063|0.100726|0.170159|0.209099|0.141324|0.301441|0.500000| |1.051321|1.145926|1.186619|1.302590|2.391118|2.443109|1.316011|1.201429|1.152752|1.196944|1.310115|1.384190|2.728932|1.588739|1.634100|2.748314|2.412554|1.902682|2.096122|0.058320|1.904095|1.789498|1.704160|1.556320|2.205975|0.042078|0.046048|1.779638|2.009818|2.470215|4.433747|3.804902|3.447476|4.266716|47.317297|8.748369|6.939358|17.572807|5.501854|0.028463|0.028509|0.028705|0.031725|0.030077|0.031954|0.037448|0.047257|0.041212|0.049221|0.055361|0.052093|0.045349|0.044994|0.048614|0.041510|0.040614|0.047092|0.050122|0.058487|0.060144|0.073583|0.097358|0.091803|0.107526|0.114585|0.207518|0.172502|0.140807|0.301016|0.301201|0.500000| |1.227906|1.358641|1.438663|1.615645|3.042449|3.004242|1.568781|1.410315|1.321447|1.352895|1.491503|1.623858|3.244819|1.936809|2.110759|3.591996|3.226549|2.468842|2.916430|0.077978|2.768751|2.554558|2.335419|2.145852|3.189263|0.060029|0.066112|2.763192|3.200613|3.646214|7.132120|5.140604|4.440671|6.377348|44.468022|8.723945|6.851723|5.492723|17.563714|0.033439|0.033199|0.033034|0.038589|0.034222|0.035513|0.041911|0.056817|0.049669|0.061540|0.069291|0.077541|0.063520|0.059163|0.065685|0.057052|0.054209|0.072027|0.080345|0.093041|0.103312|0.091877|0.104798|0.121494|0.230820|0.154445|0.140077|0.169400|0.204501|0.140735|0.141560|0.122428|0.500000| |1.103500|1.207975|1.270932|1.407056|2.631979|2.601106|1.372853|1.249636|1.180810|1.208626|1.319495|1.418450|2.793922|1.656921|1.776692|3.051361|2.654898|2.019100|2.305547|0.062473|2.209820|2.072985|1.929691|1.805402|2.667713|0.051124|0.055425|2.244204|2.493618|2.745825|5.239519|3.903870|3.329707|4.377946|36.059658|8.834446|6.928980|6.935042|17.529993|0.030114|0.029927|0.029785|0.034248|0.030794|0.031960|0.037151|0.048441|0.043048|0.051314|0.056885|0.062101|0.052673|0.049561|0.054396|0.048283|0.046357|0.059193|0.065588|0.072202|0.077644|0.072467|0.083901|0.091651|0.135471|0.113116|0.141120|0.207953|0.171390|0.170480|0.209604|0.141440|0.302405|0.500000| 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