Version2.0 2020-07-31T04:19:36Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 14-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(nc2ccccc2n1)SCC(=O)NN3C(=O)C4(CCCCC4)NC3=O C29282308 RHF 6-31G(d) (6D,7F) Cc1c(nc2ccccc2n1)SCC(=O)NN3C(=O)C4(CCCCC4)NC3=O C01[X(C19H21N5O3S1)] 141 C1 466 O=C(NN1C(=O)NC2(C1=O)CCCCC2)CSc1nc2ccccc2nc1C O=C(NN1C(=O)NC2(C1=O)CCCCC2)CSc1nc2ccccc2nc1C Cc1nc2ccccc2nc1SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O InChIKey=ZPIYAWGLTKILNP-UHFFFAOYSA-N InChI=1S/C19H21N5O3S/c1-12-16(21-14-8-4-3-7-13(14)20-12)28-11-15(25)23-24-17(26)19(22-18(24)27)9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,22,27)(H,23,25) InChI=1/C19H21N5O3S/c1-12-16(21-14-8-4-3-7-13(14)20-12)28-11-15(25)23-24-17(26)19(22-18(24)27)9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,22,27)(H,23,25)/f/h22-23H Cc1c(nc2ccccc2n1)SCC(=O)NN3C(=O)C4(CCCCC4)NC3=O C01[X(C19H21N5O3S1)] 141 C01 466 O=C(NN1C(=O)NC2(C1=O)CCCCC2)CSc1nc2ccccc2nc1C O=C(NN1C(=O)NC2(C1=O)CCCCC2)CS[C]1[N][C]2[CH][CH][CH][CH][C]2[N]=[C]1C CC1=N[C]2[CH][CH][CH][CH][C]2[N][C]1SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O InChIKey=ZPIYAWGLTKILNP-UHFFFAOYSA-N InChI=1S/C19H21N5O3S/c1-12-16(21-14-8-4-3-7-13(14)20-12)28-11-15(25)23-24-17(26)19(22-18(24)27)9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,22,27)(H,23,25) InChI=1/C19H21N5O3S/c1-12-16(21-14-8-4-3-7-13(14)20-12)28-11-15(25)23-24-17(26)19(22-18(24)27)9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,22,27)(H,23,25)/f/h22-23H 2648.9226593864 -1626.132972 1-A 19709.0158 105 361 466 |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| -91.96292 -20.56156 -20.55810 -20.54514 -15.65521 -15.64386 -15.60170 -15.58754 -15.58454 -11.39794 -11.37863 -11.37463 -11.32228 -11.30270 -11.29901 -11.28138 -11.27721 -11.27262 -11.24344 -11.24120 -11.24021 -11.23936 -11.23921 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446.0970 467.5820 484.2956 487.1123 501.1153 527.7716 551.7053 558.4757 565.4897 604.5473 640.2894 642.9333 655.1812 668.4175 676.8351 752.3763 771.7833 772.6427 788.1099 807.2301 837.0800 859.6967 863.3963 866.1968 878.3946 880.2805 890.0676 904.5520 940.7848 980.0518 983.8968 985.9005 990.7466 1021.5157 1031.7121 1066.9500 1092.5795 1095.2690 1099.0078 1102.5407 1115.9879 1124.3438 1138.7527 1157.5502 1158.0773 1164.3505 1187.6226 1206.3737 1236.2141 1251.9778 1261.5078 1273.6570 1304.2887 1306.8024 1307.9578 1339.0110 1344.3546 1378.8165 1387.6742 1409.5992 1418.8706 1422.4668 1451.7276 1454.9845 1487.8316 1490.5523 1500.1976 1510.2046 1526.6839 1528.4773 1531.8446 1548.5014 1567.6652 1581.3166 1598.6487 1621.1396 1626.6592 1627.7030 1634.0283 1634.6400 1637.7391 1642.8624 1643.6170 1659.3113 1674.7515 1695.4396 1785.2433 1818.9754 1826.3418 2000.6131 2013.9869 2070.1681 3185.8613 3191.6318 3196.3640 3212.9834 3220.8168 3226.0258 3242.4244 3244.3335 3248.8534 3262.0886 3266.8271 3267.9439 3273.3944 3316.2264 3325.3375 3365.7197 3380.3561 3395.5075 3400.8276 3872.5002 3902.3840 5.4992 5.8688 5.2989 7.2653 6.3466 6.1432 7.1392 3.2252 5.2869 4.3095 4.3206 3.9426 6.5857 4.3306 1.1575 6.3806 2.2903 3.4602 5.6033 3.0217 3.5045 3.0574 3.9513 4.2105 5.0980 1.8066 4.7140 1.9983 2.3872 2.0622 5.1937 4.2881 5.3317 3.3885 1.9183 3.8645 4.4064 3.6368 3.6701 2.6222 8.0093 7.8935 8.4546 6.5856 6.9588 4.5887 3.1889 7.0587 5.3114 3.6145 1.3057 2.0352 4.0936 3.6379 4.6381 4.6601 1.4364 5.2930 1.6222 2.4239 3.3618 1.9368 1.3927 5.6008 2.3535 1.3346 2.1901 2.5921 1.8757 1.3205 1.9511 1.6985 3.7786 1.5568 1.5685 2.3718 3.5218 1.5304 2.4189 1.4838 1.1287 2.8288 1.4414 1.7944 3.7355 2.5192 1.7424 5.5590 1.2456 1.2955 2.4296 2.7341 1.9634 1.3794 2.8944 1.4406 1.4551 1.5204 1.5695 3.6014 1.4727 2.0416 1.0890 1.1762 1.0431 1.0875 1.1008 2.3547 4.3092 1.1015 1.0869 1.1053 3.1968 1.8605 8.1839 6.6779 8.2966 11.2888 11.5719 11.7954 1.0730 1.0734 1.0621 1.0394 1.0633 1.0649 1.0962 1.0939 1.0941 1.0603 1.1062 1.1018 1.1062 1.1054 1.1013 1.0881 1.0912 1.0960 1.0980 1.0798 1.0796 0.0005 0.0008 0.0011 0.0089 0.0085 0.0199 0.0276 0.0202 0.0349 0.0338 0.0345 0.0410 0.1271 0.0855 0.0232 0.1532 0.0778 0.1667 0.2928 0.1620 0.1937 0.1999 0.2797 0.3045 0.4359 0.1765 0.4953 0.2174 0.2799 0.2656 0.7177 0.5995 0.7888 0.5561 0.3440 0.7101 0.8302 0.7831 0.8865 0.6386 2.0257 2.0778 2.2820 2.1964 2.4422 1.6140 1.1670 2.7100 2.1928 1.5739 0.5735 0.8997 1.8609 1.6609 2.1649 2.2466 0.7490 2.9954 0.9253 1.3881 1.9443 1.1908 0.8734 3.7565 1.6553 0.9433 1.5585 1.8564 1.3764 0.9836 1.4907 1.3409 2.9858 1.2435 1.3034 2.0337 3.1711 1.4134 2.2680 1.4182 1.1313 2.8463 1.4529 1.8956 3.9776 2.8218 1.9768 6.5078 1.4774 1.5444 3.0169 3.4102 2.5607 1.8056 3.8381 1.9358 1.9982 2.0927 2.1698 5.0880 2.1325 3.0078 1.6398 1.8213 1.6262 1.6975 1.7317 3.7071 6.8099 1.7517 1.7301 1.7930 5.2828 3.1509 15.3675 13.0179 16.3047 26.6210 27.6547 29.7833 6.4163 6.4421 6.3931 6.3218 6.4989 6.5298 6.7901 6.7837 6.8039 6.6480 6.9557 6.9329 6.9838 7.1623 7.1754 7.2624 7.3465 7.4453 7.4822 9.5410 9.6865 0.0358 0.4281 1.1110 0.6103 1.7517 0.1199 0.1490 7.7027 0.0292 1.4317 5.8773 6.2053 2.8713 3.0790 0.3917 10.4092 8.7740 1.1248 0.0928 2.1833 0.2642 26.6659 24.5659 2.4702 6.8360 4.7933 4.5736 99.5261 15.3175 79.6739 10.3527 69.0773 1.4094 3.4018 6.9431 0.0425 3.3564 0.4069 15.7117 3.0802 12.1062 19.0174 14.3924 6.4622 21.0532 0.4252 1.5427 9.4810 3.2965 28.6224 77.7069 14.8552 10.5975 0.2911 11.4008 4.3088 4.5626 7.9775 0.0170 1.2740 6.3725 8.7513 4.3573 6.4405 24.0765 1.9079 2.0748 10.1953 66.3210 0.0089 4.3463 0.1423 114.8767 0.3030 0.2625 8.9150 14.0801 93.7669 113.2566 3.4146 0.0682 2.7913 5.3667 32.0697 203.1375 23.7368 107.9390 52.3904 9.2535 18.3464 1.1739 95.7567 52.6971 0.7935 65.7871 0.1295 13.7907 0.3866 8.7839 21.4262 13.3927 12.4593 23.0198 15.2571 9.4815 1.4569 6.5271 0.6454 296.8681 2.2176 15.7894 0.0249 11.4636 118.4840 17.9062 10.3482 28.9783 257.1643 1025.1997 65.3052 21.9677 18.8001 44.5739 14.1931 11.1216 15.5397 72.6056 72.9996 39.8492 11.3305 16.1856 12.4734 48.7307 0.3809 12.5303 2.7503 15.9921 18.9238 21.2098 48.3382 65.8880 3.7960 2.8935 0.2908 2.5402 1.3657 0.4437 1.6787 0.1088 1.6454 0.5235 0.7370 1.7187 0.6507 1.1692 0.9819 1.3510 0.1689 1.1845 0.3874 0.5964 0.0675 1.2551 0.3293 0.6191 0.4979 0.6264 0.7679 1.5427 0.2923 0.9485 5.0786 1.2732 8.9880 0.6924 0.8740 0.4464 1.6780 0.0145 1.3301 0.6273 2.9519 2.6113 10.9094 3.7052 10.7851 0.3979 1.6010 1.8171 0.6062 4.3749 1.8689 1.6508 46.6913 0.8162 3.5408 2.8593 0.2541 2.1183 3.1210 2.1719 0.4760 0.8964 0.4419 9.0974 1.8419 0.1797 15.6099 21.7696 3.2226 0.1530 5.9450 7.2480 1.9923 0.7054 1.6684 7.4499 2.3556 2.2880 6.6952 4.6970 10.0081 5.5743 24.6707 3.9039 2.3388 2.5926 6.4519 57.1040 14.1477 12.0384 6.4609 11.0400 48.6538 2.0097 74.2301 1.3328 1.2653 0.8070 2.7733 382.5094 86.4302 0.6762 7.5764 20.2241 19.0295 19.1661 21.9702 1.7855 3.0310 6.9234 2.1118 2.1806 62.8189 2.3589 16.9827 61.8449 3.5956 2.8263 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21.57 27.57 65.47 68.64 106.69 116.62 148.22 152.22 166.04 167.41 191.25 260.41 263.39 265.11 290.44 345.47 411.37 428.51 433.95 440.66 479.24 498.71 504.10 548.10 585.93 607.57 618.20 641.83 672.75 696.79 700.85 720.99 759.35 793.78 803.52 813.61 869.81 921.23 925.04 942.66 961.70 973.81 1082.50 1110.42 1111.66 1133.91 1161.42 1204.37 1236.91 1242.23 1246.26 1263.81 1266.53 1280.61 1301.45 1353.58 1410.08 1415.61 1418.49 1425.46 1469.73 1484.40 1535.10 1571.98 1575.85 1581.23 1586.31 1605.66 1617.68 1638.41 1665.46 1666.21 1675.24 1708.72 1735.70 1778.64 1801.32 1815.03 1832.51 1876.58 1880.20 1881.86 1926.54 1934.23 1983.81 1996.55 2028.10 2041.44 2046.61 2088.71 2093.40 2140.66 2144.57 2158.45 2172.85 2196.56 2199.14 2203.98 2227.95 2255.52 2275.16 2300.10 2332.46 2340.40 2341.90 2351.00 2351.88 2356.34 2363.71 2364.80 2387.38 2409.59 2439.36 2568.57 2617.10 2627.70 2878.44 2897.68 2978.51 4583.74 4592.05 4598.85 4622.77 4634.04 4641.53 4665.13 4667.87 4674.38 4693.42 4700.24 4701.84 4709.68 4771.31 4784.42 4842.52 4863.58 4885.38 4893.03 5571.66 5614.66 0.420886 0.444526 0.445470 0.363740 -1625.712086 -1625.688446 -1625.687502 -1625.769232 2.741238D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE Cc1c(nc2ccccc2n1)SCC(=O)NN3C(=O)C4(CCCCC4)NC3=O C29282308 RHF 6-31G(d) (6D,10F) C1 399.136512 |X|Y|Z| 132.379147 39.858794 24.414034 50.504231 24 6 7 16 18 5 1 |36.858105| |12.659780|36.858105| |7.386543|13.097307|36.858105| |5.068753|7.954478|14.875069|53.358707| |4.535697|7.067167|8.399892|19.015518|36.858105| |3.395689|4.640285|5.353146|10.795557|13.504434|36.858105| |2.990745|3.889940|4.082185|7.123244|7.941471|13.976730|36.858105| |3.160957|4.070384|3.904232|6.256588|6.850745|7.902034|13.483734|36.858105| |3.969388|5.341877|4.667302|7.052590|7.849222|6.814589|7.908421|13.977226|36.858105| |5.198763|8.352802|7.130505|10.835072|13.652727|7.848959|6.854732|7.938258|13.504667|36.858105| |7.931936|14.852898|8.033247|9.341828|7.953539|5.179684|4.598806|5.235108|7.939992|13.973631|53.358707| |6.211352|6.891389|10.740405|9.739993|4.850740|3.763867|3.028772|2.873749|3.254559|4.287876|6.544998|388.023441| |3.985405|4.625595|6.972002|9.251714|4.593417|3.922356|3.067901|2.755887|2.945963|3.714827|5.087689|74.952531|36.858105| |3.298948|3.532379|4.635386|6.010838|3.365555|3.011273|2.478499|2.261551|2.390739|2.879943|4.003771|49.760884|12.588755|36.858105| |3.319569|3.361181|4.164417|5.127686|2.967280|2.630445|2.218873|2.070554|2.213671|2.641708|3.779812|46.625035|7.931165|16.012851|73.516695| |2.705528|2.926752|3.710978|5.132215|3.015499|2.834348|2.359334|2.119640|2.185633|2.562183|3.460991|34.051823|7.912940|13.853505|15.072593|53.358707| |2.349792|2.469905|2.985488|4.065925|2.488621|2.365789|2.026065|1.844315|1.895714|2.176087|2.962893|26.756304|5.201249|8.137420|12.722989|19.113813|53.358707| 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|1.552177|1.546124|1.702651|2.263089|1.489528|1.431907|1.299436|1.227237|1.260364|1.384765|1.919785|14.166156|2.199912|2.662393|5.075858|3.934960|4.900649|4.370370|6.995439|6.411989|7.525198|12.442226|36.858105| |1.544622|1.562084|1.739155|2.345673|1.543551|1.499189|1.356441|1.269191|1.293432|1.419913|1.947296|14.339246|2.296529|2.782555|5.125224|4.301315|5.526937|4.902409|7.563992|7.504571|6.443595|7.533950|12.441531|36.858105| |1.698232|1.734067|1.962271|2.660206|1.729714|1.679053|1.502930|1.395156|1.421106|1.572630|2.148449|16.368954|2.708969|3.381715|6.105753|5.501429|7.541425|7.559058|11.103252|12.406796|7.524555|6.439089|7.524142|12.440988|36.858105| |1.967419|2.012986|2.321197|3.122059|1.985296|1.901983|1.676895|1.551743|1.592312|1.788564|2.455321|20.063618|3.420068|4.571441|8.437065|7.444138|11.830608|8.271406|9.782043|13.041418|7.636808|6.095002|5.125667|6.113302|7.660864|53.358707| |2.201891|2.290656|2.713409|3.678442|2.290438|2.185791|1.894748|1.735773|1.782333|2.027486|2.768341|23.875953|4.347745|6.151938|10.627361|10.763560|18.527634|8.237723|9.812581|8.092414|5.637824|4.431231|3.798444|4.337648|5.443162|19.199582|36.858105| |2.256117|2.366933|2.813687|3.841908|2.392957|2.287551|1.977349|1.806035|1.851951|2.109212|2.867260|24.372380|4.434947|5.811965|9.765410|9.242125|11.294853|5.533354|7.476502|5.426728|4.311077|3.659373|3.180002|3.556009|4.141506|11.280363|16.018650|73.516695| |17.549955|8.857170|6.594674|6.325067|4.056844|3.131122|2.754114|2.863516|3.484367|4.429795|8.301201|45.579371|4.045296|3.428516|6.282792|3.770519|3.304922|2.225972|3.909302|2.009307|2.035737|1.807279|1.606295|1.592817|1.742112|2.806336|2.314452|4.260915|0.500000| |17.631342|9.002020|5.514445|5.749729|4.073652|3.147525|2.880396|3.153090|4.035676|4.967530|10.488286|32.711275|3.269117|2.779597|4.973773|3.196276|2.822334|1.936238|3.459871|1.749721|1.766837|1.583030|1.431408|1.421858|1.550182|2.411332|1.959298|3.568686|0.300034|0.500000| |17.550063|8.857139|6.594884|6.324856|4.056655|3.130930|2.753959|2.863392|3.484258|4.429655|8.301165|45.565018|4.048690|3.437068|6.255752|3.806653|3.312616|2.286023|4.131210|2.025394|2.060705|1.807561|1.617847|1.600102|1.767306|2.751434|2.246358|4.021545|0.302310|0.300028|0.500000| |3.064559|4.022246|4.899428|9.919039|8.892886|17.735266|8.926693|5.607148|4.923228|5.620863|5.719491|26.460639|4.204576|3.225135|4.889346|4.248637|3.502278|2.264491|4.015097|1.961136|1.803708|1.595556|1.501959|1.588232|1.792818|2.769482|2.361268|4.401491|0.080094|0.077953|0.080087|0.500000| |2.562858|3.200568|3.385610|5.743402|5.639798|9.000393|17.720126|8.840246|5.647062|4.942838|4.969829|18.877378|2.760916|2.287429|3.641984|3.026175|2.627463|1.753734|3.126339|1.564396|1.463339|1.322728|1.257674|1.319345|1.458558|2.194695|1.812366|3.360009|0.066462|0.068824|0.066458|0.214504|0.500000| |2.754974|3.378767|3.210641|4.968132|4.940960|5.644483|8.838908|17.722435|8.995860|5.637612|5.745089|17.613506|2.386342|2.006796|3.295933|2.584678|2.279965|1.545225|2.763382|1.395757|1.333931|1.214888|1.148925|1.187149|1.297278|1.946610|1.585726|2.927564|0.070017|0.077635|0.070015|0.123699|0.214290|0.500000| |3.914720|4.904039|4.047205|5.724739|5.623566|4.923473|5.608454|8.922198|17.737361|8.902695|9.947596|21.039531|2.623600|2.180189|3.649101|2.708353|2.380206|1.617486|2.895510|1.459779|1.418221|1.286153|1.200569|1.224949|1.337148|2.029066|1.653557|3.045904|0.095025|0.116384|0.095023|0.107054|0.123693|0.214189|0.500000| |3.731048|4.456527|6.627630|9.777414|4.899810|4.291316|3.295330|2.900826|3.054689|3.833683|5.075311|56.373869|17.622597|8.891218|10.802433|9.924998|6.561139|4.012477|7.193901|3.117898|2.832928|2.330278|2.114875|2.224244|2.647508|4.288777|3.887722|6.846514|0.100767|0.086696|0.106819|0.131032|0.082543|0.069446|0.074685|0.500000| |3.717879|4.423451|6.548893|9.593381|4.832248|4.236917|3.263145|2.876313|3.029152|3.795473|5.035037|56.407819|17.597481|8.939022|11.117603|9.479660|6.581131|3.747576|6.233197|3.085885|2.791103|2.345440|2.101695|2.217934|2.582121|4.546224|4.323940|8.369585|0.106613|0.086392|0.100529|0.129267|0.081823|0.068938|0.074160|0.303092|0.500000| |2.600173|2.885645|3.687773|5.358770|3.175347|3.068494|2.528402|2.226906|2.260977|2.636997|3.475793|31.402452|7.476473|9.216882|10.858875|26.056623|12.977282|6.154075|9.711544|4.447154|3.568064|2.865870|2.627965|2.923163|3.678969|6.464796|6.658319|11.176176|0.073298|0.063197|0.073571|0.096572|0.066712|0.055290|0.056614|0.207986|0.204399|0.500000| |2.151899|2.113073|2.381603|3.062850|1.938367|1.804394|1.598661|1.511103|1.582451|1.789802|2.531198|21.550178|3.332980|4.500838|9.845123|6.138242|7.890127|6.996811|10.190291|8.831230|17.556420|8.774336|5.477426|4.833455|5.494540|9.679227|5.885982|8.216678|0.062942|0.053593|0.063197|0.052316|0.042156|0.038680|0.041653|0.084697|0.084819|0.102975|0.500000| |1.936883|1.916166|2.142738|2.795789|1.795286|1.691998|1.510927|1.426529|1.482877|1.659976|2.327890|18.693880|2.908234|3.739153|7.509519|5.390559|6.789529|7.139829|12.198820|8.919475|17.555075|8.841967|6.794276|5.689041|6.839838|7.644144|4.585627|6.444300|0.055460|0.048761|0.057331|0.049184|0.040115|0.036705|0.039079|0.077473|0.073571|0.093533|0.302849|0.500000| |1.723399|1.702708|1.880962|2.469487|1.608111|1.528216|1.378054|1.304625|1.350075|1.496015|2.091470|16.016907|2.465118|3.052739|6.058815|4.357964|5.491615|4.494522|6.700751|6.700874|8.810378|17.493685|8.835869|6.745750|5.621299|9.003810|4.699651|7.097444|0.050425|0.043841|0.049585|0.044369|0.036794|0.033774|0.035721|0.063701|0.065958|0.079209|0.213285|0.173313|0.500000| 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|1.530747|1.521748|1.669458|2.216448|1.462654|1.405606|1.278298|1.209668|1.242929|1.363495|1.892211|13.838455|2.133250|2.558949|4.866061|3.763507|4.579720|4.199915|7.126715|5.640775|6.780654|8.859284|17.506852|8.856609|6.781500|5.864481|3.380879|5.056216|0.043719|0.039291|0.044599|0.040871|0.034368|0.031492|0.032936|0.057606|0.056063|0.069872|0.139172|0.200034|0.173734|0.215205|0.303356|0.500000| |1.532065|1.552690|1.729604|2.338685|1.540793|1.499691|1.357444|1.268718|1.291050|1.415988|1.938394|14.212521|2.282162|2.751990|5.050391|4.246431|5.453794|4.491935|6.716166|6.732232|5.636970|6.753706|8.832307|17.501484|8.831551|9.067968|4.592437|6.859523|0.044125|0.039195|0.043759|0.044187|0.036718|0.032975|0.033945|0.060793|0.062153|0.080994|0.126192|0.131254|0.197340|0.138778|0.214771|0.173659|0.500000| 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