Version2.0
2020-02-16T15:20:10Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
23-Dec-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[C@H](C(=O)Nc1ccc(cc1)NC(=O)C)S[C@H]2NN=C(N2c3ccccc3)C4=c5ccccc5=[NH+]C4 C39933412
RHF
6-31G(d)
(6D,7F)
C[C@H](C(=O)Nc1ccc(cc1)NC(=O)C)S[C@H]2NN=C(N2c3ccccc3)C4=c5ccccc5=[NH+]C4
C01[X(C27H27N6O2S1)]
183
C1
598
CC(=O)Nc1ccc(cc1)NC(=O)[C@H](S[C@H]1NN=C(N1c1ccccc1)C1=c2ccccc2=[NH+]C1)C
CC(=O)Nc1ccc(cc1)NC(=O)[C@H](S[C@H]1NN=C(N1c1ccccc1)C1=c2ccccc2=[NH+]C1)C
C[C@@H](S[C@H]1NN=C(N1c2ccccc2)C3=C4C=CC=CC4=[NH+]C3)C(=O)Nc5ccc(NC(C)=O)cc5
InChIKey=FLGCGIJOYHNCIF-CRYYWNKWSA-O
InChI=1S/C27H26N6O2S/c1-17(26(35)30-20-14-12-19(13-15-20)29-18(2)34)36-27-32-31-25(33(27)21-8-4-3-5-9-21)23-16-28-24-11-7-6-10-22(23)24/h3-15,17,27,32H,16H2,1-2H3,(H,29,34)(H,30,35)/p+1/t17-,27+/m1/s1
InChI=1/C27H26N6O2S/c1-17(26(35)30-20-14-12-19(13-15-20)29-18(2)34)36-27-32-31-25(33(27)21-8-4-3-5-9-21)23-16-28-24-11-7-6-10-22(23)24/h3-15,17,27,32H,16H2,1-2H3,(H,29,34)(H,30,35)/p+1/t17-,27+/m1/s1/fC27H27N6O2S/h28-30H/q+1
C[C@H](C(=O)Nc1ccc(cc1)NC(=O)C)S[C@H]2NN=C(N2c3ccccc3)C4=c5ccccc5=[NH+]C4
C01[X(C27H27N6O2S1)]
183
C01
598
CC(=O)Nc1ccc(cc1)NC(=O)[C@H](S[C@H]1NN=C(N1c1ccccc1)C1=c2ccccc2=[NH+]C1)C
CC(=O)Nc1ccc(cc1)NC(=O)[C@H](S[C@H]1NN=C(N1c1ccccc1)C1=C2C=CC=C[C@H]2NC1)C
C[C@@H](S[C@H]1NN=C(N1c2ccccc2)C3=C4C=CC=C[C@H]4NC3)C(=O)Nc5ccc(NC(C)=O)cc5
InChIKey=RBYJWQSCPXGEFI-ZVNQEMBASA-N
InChI=1S/C27H28N6O2S/c1-17(26(35)30-20-14-12-19(13-15-20)29-18(2)34)36-27-32-31-25(33(27)21-8-4-3-5-9-21)23-16-28-24-11-7-6-10-22(23)24/h3-15,17,24,27-28,32H,16H2,1-2H3,(H,29,34)(H,30,35)/t17-,24-,27+/m1/s1
InChI=1/C27H28N6O2S/c1-17(26(35)30-20-14-12-19(13-15-20)29-18(2)34)36-27-32-31-25(33(27)21-8-4-3-5-9-21)23-16-28-24-11-7-6-10-22(23)24/h3-15,17,24,27-28,32H,16H2,1-2H3,(H,29,34)(H,30,35)/t17-,24-,27+/m1/s1/f/h29-30H
3794.8715684433
-1911.8750633
1-A
26996.8215
131
467
598
|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|
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|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|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|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|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|
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5.74564
22.4927 -13.6857 -2.3173
26.4308
|XX|YY|ZZ|XY|XZ|YZ|
-85.5657 -156.8452 -200.8919 2.6293 -4.6987 4.8161
|XX|YY|ZZ|XY|XZ|YZ|
62.2019 -9.0776 -53.1243 2.6293 -4.6987 4.8161
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
382.5581 -273.4388 -1.1883 234.5542 -439.0270 -184.8325 97.2401 -9.0952 -1.4997 31.6927
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183
|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|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|
8.6561 9.4193 13.6946 19.7028 24.7777 29.7784 33.6119 37.5202 52.3966 56.2531 59.4777 73.5137 90.3555 96.3661 104.4624 122.6683 143.9044 164.0488 183.5814 195.4089 201.2723 225.0594 238.1162 253.0317 256.2374 261.6493 307.8202 313.8240 329.0032 339.3497 366.7695 388.3344 418.3518 421.4993 427.9120 443.9363 446.1465 458.0958 463.8057 465.0868 502.4435 506.9448 528.5590 537.0741 538.5578 551.5728 579.6812 587.5638 589.1114 598.1792 634.0070 662.9841 665.0041 674.5994 680.1978 685.7157 695.5450 720.6411 750.9829 769.7972 772.4342 786.6912 799.1857 804.3973 829.2847 847.0688 860.6309 867.1605 881.1062 888.1309 923.1236 929.9503 951.1774 952.4343 959.1974 962.2853 966.5356 991.9145 1015.6973 1048.1977 1048.5010 1052.0457 1055.3383 1058.1540 1070.3889 1090.6405 1093.4502 1105.2038 1112.1926 1115.4002 1118.4056 1120.3702 1126.8101 1129.6901 1143.7910 1149.0383 1156.4691 1166.7330 1168.2908 1181.5614 1190.2146 1195.9008 1210.2934 1211.4396 1222.4166 1241.1302 1258.7629 1280.9725 1285.3862 1291.6411 1295.0185 1313.2042 1313.7645 1333.3210 1337.2115 1356.4838 1369.4111 1388.9171 1391.3481 1404.8471 1414.8666 1432.1301 1461.5960 1467.5308 1486.4527 1498.8148 1504.9680 1507.3740 1536.3380 1552.3617 1567.4935 1569.1431 1581.9244 1583.1269 1594.2257 1608.0645 1613.5322 1616.3642 1628.5379 1629.6338 1637.2928 1637.4027 1671.0194 1681.0448 1702.8597 1734.2658 1738.6930 1765.0292 1783.5811 1800.1027 1802.0685 1823.7001 1824.9456 1855.2259 1971.2178 1985.0990 3187.4037 3216.5533 3226.0081 3242.9115 3276.0066 3282.5378 3289.3914 3303.3764 3328.3863 3340.9145 3344.4420 3357.1267 3364.3469 3378.2650 3388.5263 3390.8486 3399.8211 3407.5993 3409.1972 3413.2756 3432.9611 3446.3848 3464.7277 3826.7891 3872.2991 3875.6434 3883.2765
5.5708 5.9678 5.4966 5.0703 4.9213 2.1701 1.7625 6.5378 4.1087 4.3160 4.3213 4.3815 5.3898 4.6832 4.8040 5.1563 5.8900 4.9113 7.5865 3.5789 3.7299 4.3338 4.4948 2.2470 1.6855 4.5993 5.2806 4.6412 3.6454 5.0122 4.7713 4.7038 4.4896 5.1373 4.4833 4.9517 3.2737 3.0715 2.9382 4.2297 1.7094 3.7208 1.7619 1.2501 4.6865 1.8133 3.3636 3.5482 3.5609 2.4270 4.4025 4.8819 2.7253 3.5424 3.2027 4.9035 4.5758 4.7265 4.9963 3.3999 3.6423 2.5567 3.8041 3.9320 4.1350 3.4564 1.4661 2.4458 2.9635 3.5310 1.5440 4.3437 5.9981 1.4801 1.2479 1.5911 5.1519 5.5125 3.3498 2.5057 3.7829 1.4742 1.4300 2.6172 5.0880 2.0775 5.9093 1.8982 1.3952 1.3545 2.1654 3.0079 2.2314 1.3034 1.4020 2.8702 1.3932 1.7610 3.5007 1.6872 2.5507 1.4687 2.1452 2.8897 2.4710 3.5510 1.7072 2.6288 1.2697 2.1475 1.1538 1.0998 1.1781 1.6148 1.5155 3.3577 2.0842 2.1978 1.6668 2.1581 2.2390 2.1145 1.3748 1.3547 1.7679 1.4611 1.5646 1.5513 4.0001 1.3451 1.2392 2.6023 1.2897 1.8878 1.5058 2.0641 1.0656 2.1127 1.0517 1.0435 2.9120 1.0620 2.2823 1.8954 2.6515 6.3770 1.8799 4.1964 5.3770 4.0209 5.3279 6.2053 5.5969 8.1560 9.2477 8.8803 1.0863 1.0404 1.0379 1.0634 1.1022 1.0861 1.1038 1.1015 1.1017 1.1012 1.0886 1.0906 1.0961 1.0897 1.0935 1.0908 1.0966 1.0947 1.0971 1.0964 1.0925 1.0970 1.0941 1.0796 1.0817 1.0782 1.0783
0.0002 0.0003 0.0006 0.0012 0.0018 0.0011 0.0012 0.0054 0.0066 0.0080 0.0090 0.0140 0.0259 0.0256 0.0309 0.0457 0.0719 0.0779 0.1506 0.0805 0.0890 0.1293 0.1502 0.0848 0.0652 0.1855 0.2948 0.2693 0.2325 0.3401 0.3782 0.4179 0.4630 0.5377 0.4837 0.5750 0.3839 0.3798 0.3724 0.5391 0.2542 0.5634 0.2900 0.2125 0.8009 0.3250 0.6659 0.7217 0.7281 0.5117 1.0426 1.2643 0.7101 0.9498 0.8730 1.3584 1.3043 1.4462 1.6602 1.1870 1.2804 0.9323 1.4315 1.4990 1.6755 1.4612 0.6398 1.0836 1.3555 1.6410 0.7752 2.2133 3.1973 0.7911 0.6765 0.8681 2.8357 3.1956 2.0361 1.6221 2.4502 0.9614 0.9384 1.7266 3.4346 1.4560 4.1628 1.3661 1.0168 0.9929 1.5959 2.2245 1.6693 0.9800 1.0807 2.2327 1.0978 1.4124 2.8152 1.3878 2.1289 1.2376 1.8514 2.4987 2.1756 3.2228 1.5938 2.5415 1.2360 2.1109 1.1401 1.1175 1.1980 1.6913 1.5966 3.6402 2.3028 2.4980 1.9011 2.5094 2.6409 2.5552 1.7304 1.7189 2.3015 1.9339 2.0879 2.0768 5.5628 1.9098 1.7940 3.7752 1.9016 2.7876 2.2549 3.1448 1.6346 3.2521 1.6434 1.6328 4.5993 1.6776 3.7547 3.1559 4.5300 11.3005 3.3483 7.7025 10.0781 7.6766 10.1941 12.1596 10.9823 16.5394 21.1717 20.6179 6.5024 6.3420 6.3643 6.5887 6.9693 6.8953 7.0367 7.0820 7.1907 7.2416 7.1743 7.2422 7.3099 7.3270 7.3974 7.3897 7.4683 7.4890 7.5125 7.5258 7.5861 7.6770 7.7385 9.3147 9.5568 9.5419 9.5801
3.2860 0.2319 1.6214 0.9484 1.7566 3.4796 0.3033 1.7806 2.8692 1.5770 1.8016 6.3660 1.3134 2.0112 0.2529 2.2657 0.7305 4.8110 2.6841 5.6136 8.0256 4.5765 4.7117 2.7239 2.6370 11.2300 15.9602 7.5174 4.0503 11.5865 21.4768 14.1068 2.8384 10.2742 12.9718 6.7086 15.8053 0.2241 0.0571 40.1790 156.4748 53.9775 12.8799 95.7670 16.2723 56.6080 14.3317 14.7843 23.8757 8.6153 26.7567 14.9396 10.1505 72.0879 91.7795 12.3828 37.2106 48.6047 2.5691 65.7108 48.4862 168.0106 0.6498 27.7782 10.3539 120.8621 106.8884 24.9425 51.5765 67.8124 20.9735 1.6839 19.5403 4.0248 0.0477 44.3390 51.9478 27.2429 22.2007 14.1136 15.5170 1.5293 0.1457 25.5275 17.7043 8.4684 6.9827 25.3941 0.8715 3.0077 16.3379 14.7339 7.0838 0.1686 0.8078 9.2251 1.8869 10.4008 22.1919 2.3168 19.4161 25.0882 10.7005 35.0444 5.3254 98.8846 46.7752 2.8294 172.1668 107.6371 1.2085 2.0157 2.9318 11.1666 0.7582 22.5278 329.1092 316.3685 40.2429 104.1313 76.5386 40.1837 72.6452 0.9590 155.4093 93.9163 42.3341 79.5711 140.4426 28.9843 4.3927 68.6545 54.9193 18.2449 46.7290 37.5373 15.0280 13.3768 11.4946 2.8729 558.3914 26.3788 90.9972 141.1965 940.4965 9.4391 77.3185 144.8730 13.5398 125.7817 22.7323 474.9367 107.6533 32.0293 251.8207 324.2212 27.5292 7.5210 23.7345 4.2514 16.5291 10.2939 40.0341 1.9841 8.8980 8.2397 26.1288 8.2773 21.5819 0.2218 8.6193 2.3351 15.1697 1.2421 2.6705 0.5760 0.8450 3.7119 2.3688 85.3311 239.6916 33.2388 72.0667
3.2955 1.2973 0.9448 7.2612 3.0417 1.0388 0.6644 1.1432 3.4405 6.3498 7.7241 0.7177 0.8425 1.4234 2.0003 6.8788 3.0349 1.6566 2.3937 13.2625 1.2767 0.8745 2.2873 3.9582 1.0254 6.2347 1.8127 2.0643 1.1178 0.2834 1.3979 19.2858 4.7391 4.5649 18.2889 1.9217 32.5352 1.0800 0.2963 41.0205 102.5655 3.3663 1.1119 6.4274 4.0818 2.2501 4.0705 12.5227 5.3038 14.6799 7.3390 89.5302 31.6090 120.4810 117.5915 30.2014 21.9884 19.9198 39.1970 87.7499 28.1216 3.8639 10.7627 39.2612 6.1687 58.5515 8.9766 3.1426 29.8430 52.3927 3.3776 21.7477 22.9217 3.0289 2.3724 4.3940 61.8192 61.4250 8.5634 21.9295 9.6011 3.1530 4.3445 25.1958 7.6802 9.7195 27.6470 6.2581 6.8132 1.6124 4.9099 125.9369 12.2302 4.8822 0.8629 30.4785 3.1756 1.5905 75.0761 0.3839 40.3593 7.4733 5.7728 52.8751 8.3814 170.9422 5.8248 9.3162 99.8024 15.3206 3.3501 11.8985 17.5456 21.9599 1.7528 24.0034 10.1126 45.5034 31.2635 111.3825 66.4138 199.9567 1.4976 1.2570 59.2569 3.8266 15.4941 59.1507 129.6414 1.9902 6.5386 13.8331 398.1020 16.9877 76.6527 81.4549 12.9788 31.6608 19.0557 19.6710 1679.3031 57.7959 9.4093 2.6887 0.5506 937.9146 38.7305 161.4569 21.5139 1.8450 58.8233 1299.4789 623.4315 326.3382 18.5747 21.1986 74.8292 120.5097 121.5503 119.6359 65.1188 59.5147 79.5297 85.9940 46.7168 90.6904 57.8370 27.0435 110.3478 61.9180 100.8625 79.3638 140.0664 132.9362 178.5199 274.0477 40.4978 42.8764 66.9693 292.1822 103.5846 64.3425 142.0313
0.7463 0.7477 0.7481 0.7059 0.7088 0.7149 0.6804 0.5594 0.6474 0.7402 0.7500 0.7494 0.6377 0.6185 0.7184 0.4228 0.7396 0.4963 0.6883 0.3844 0.4686 0.6703 0.7137 0.6346 0.7081 0.3492 0.1946 0.5457 0.0424 0.4834 0.4805 0.5779 0.2520 0.4380 0.3461 0.6114 0.4402 0.4314 0.7359 0.3071 0.3020 0.7399 0.7234 0.4404 0.2297 0.4669 0.4367 0.1122 0.2508 0.7499 0.5715 0.5120 0.3784 0.3638 0.3163 0.7497 0.5698 0.4827 0.2617 0.3730 0.4337 0.6738 0.3565 0.1356 0.5964 0.5024 0.7023 0.4175 0.4831 0.2799 0.4621 0.0868 0.4283 0.5506 0.7500 0.5767 0.4621 0.5073 0.2642 0.5115 0.7335 0.6046 0.6898 0.7471 0.3316 0.2728 0.0898 0.1862 0.4416 0.5672 0.7178 0.3767 0.1196 0.6938 0.3590 0.3447 0.7362 0.6257 0.2568 0.1290 0.1533 0.3289 0.3559 0.3659 0.4822 0.4068 0.2643 0.1570 0.1689 0.3643 0.7441 0.6844 0.1597 0.7293 0.4247 0.2569 0.6617 0.1891 0.1711 0.3868 0.1392 0.2650 0.4764 0.5477 0.5533 0.5710 0.3084 0.2940 0.2566 0.7500 0.5319 0.3632 0.2172 0.2599 0.2675 0.7111 0.7483 0.2699 0.7456 0.6709 0.3137 0.3882 0.2510 0.4913 0.6039 0.3532 0.2130 0.3029 0.4261 0.6337 0.6837 0.3885 0.2426 0.3332 0.2860 0.1674 0.3699 0.0162 0.0684 0.1941 0.7467 0.2502 0.7494 0.6179 0.7437 0.5727 0.7496 0.5450 0.1501 0.7008 0.7268 0.6827 0.1983 0.6573 0.1145 0.1381 0.4062 0.1319 0.2090 0.2495 0.3681 0.1703 0.2472
0.8547 0.8557 0.8559 0.8276 0.8296 0.8337 0.8098 0.7174 0.7860 0.8507 0.8571 0.8568 0.7788 0.7643 0.8361 0.5943 0.8503 0.6634 0.8154 0.5553 0.6381 0.8026 0.8329 0.7765 0.8291 0.5176 0.3258 0.7061 0.0813 0.6518 0.6491 0.7325 0.4026 0.6092 0.5142 0.7588 0.6113 0.6028 0.8479 0.4699 0.4639 0.8505 0.8395 0.6115 0.3736 0.6366 0.6079 0.2017 0.4010 0.8571 0.7273 0.6773 0.5490 0.5335 0.4806 0.8570 0.7260 0.6512 0.4148 0.5433 0.6050 0.8051 0.5256 0.2389 0.7472 0.6688 0.8251 0.5891 0.6515 0.4374 0.6321 0.1598 0.5997 0.7101 0.8571 0.7315 0.6321 0.6731 0.4180 0.6768 0.8463 0.7536 0.8164 0.8553 0.4981 0.4286 0.1649 0.3140 0.6126 0.7238 0.8357 0.5473 0.2137 0.8192 0.5283 0.5127 0.8481 0.7698 0.4087 0.2285 0.2659 0.4950 0.5249 0.5358 0.6506 0.5784 0.4181 0.2714 0.2889 0.5340 0.8533 0.8126 0.2754 0.8435 0.5961 0.4088 0.7964 0.3180 0.2922 0.5579 0.2443 0.4190 0.6454 0.7078 0.7124 0.7269 0.4714 0.4544 0.4084 0.8571 0.6945 0.5328 0.3569 0.4126 0.4222 0.8311 0.8561 0.4251 0.8543 0.8031 0.4775 0.5593 0.4013 0.6589 0.7530 0.5220 0.3513 0.4650 0.5976 0.7758 0.8121 0.5596 0.3905 0.4999 0.4448 0.2868 0.5400 0.0319 0.1281 0.3251 0.8550 0.4003 0.8568 0.7638 0.8530 0.7283 0.8569 0.7055 0.2610 0.8241 0.8418 0.8115 0.3310 0.7932 0.2054 0.2427 0.5777 0.2330 0.3457 0.3994 0.5381 0.2910 0.3964
298.150
1.00000
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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63
6 6 1 6 8 7 6 6 6 6 6 6 7 6 8 6 16 6 1 7 7 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 7 1 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 31.97207 12.00000 1.00783 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
11518.6746 39833.7697 47818.9042
0.99997 0.00783 -0.00077 -0.00783 0.99995 -0.00674 0.00072 0.00674 0.99998
1
0.00752 0.00217 0.00181
0.15668 0.04531 0.03774
12.45 13.55 19.70 28.35 35.65 42.84 48.36 53.98 75.39 80.94 85.58 105.77 130.00 138.65 150.30 176.49 207.05 236.03 264.13 281.15 289.59 323.81 342.60 364.06 368.67 376.45 442.88 451.52 473.36 488.25 527.70 558.73 601.91 606.44 615.67 638.73 641.91 659.10 667.31 669.16 722.90 729.38 760.48 772.73 774.86 793.59 834.03 845.37 847.60 860.65 912.19 953.89 956.79 970.60 978.65 986.59 1000.73 1036.84 1080.50 1107.57 1111.36 1131.87 1149.85 1157.35 1193.16 1218.74 1238.26 1247.65 1267.72 1277.82 1328.17 1337.99 1368.53 1370.34 1380.07 1384.51 1390.63 1427.14 1461.36 1508.12 1508.56 1513.66 1518.40 1522.45 1540.05 1569.19 1573.23 1590.14 1600.20 1604.81 1609.14 1611.96 1621.23 1625.37 1645.66 1653.21 1663.90 1678.67 1680.91 1700.00 1712.45 1720.63 1741.34 1742.99 1758.78 1785.71 1811.08 1843.03 1849.38 1858.38 1863.24 1889.41 1890.21 1918.35 1923.95 1951.68 1970.28 1998.34 2001.84 2021.26 2035.68 2060.52 2102.91 2111.45 2138.67 2156.46 2165.31 2168.77 2210.45 2233.50 2255.27 2257.65 2276.04 2277.77 2293.74 2313.65 2321.51 2325.59 2343.10 2344.68 2355.70 2355.86 2404.22 2418.65 2450.04 2495.22 2501.59 2539.48 2566.18 2589.95 2592.77 2623.90 2625.69 2669.26 2836.14 2856.11 4585.96 4627.90 4641.51 4665.83 4713.44 4722.84 4732.70 4752.82 4788.81 4806.83 4811.91 4830.16 4840.54 4860.57 4875.33 4878.67 4891.58 4902.78 4905.07 4910.94 4939.27 4958.58 4984.97 5505.90 5571.37 5576.19 5587.17
0.544053
0.575052
0.575996
0.473446
-1911.331010
-1911.300012
-1911.299068
-1911.401617
3.439510D-04
MUNgauss
RevisionA2.0
retrievium
16-Feb-2020
DUDE C[C@H](C(=O)Nc1ccc(cc1)NC(=O)C)S[C@H]2NN=C(N2c3ccccc3)C4=c5ccccc5=[NH+]C4 C39933412
RHF
6-31G(d)
(6D,10F)
C1
499.191621
|X|Y|Z|
142.993253 73.441944 33.994400
70.939648
30
|36.858105|
|12.475258|36.858105|
|8.847701|17.617134|0.500000|
|7.580213|12.440124|0.244714|36.858105|
|6.818983|8.025307|0.164646|15.932256|73.516695|
|5.199216|7.839751|0.209230|14.068013|14.974051|53.358707|
|3.870137|5.009317|0.134468|7.686158|11.719065|18.272414|36.858105|
|3.226573|3.979364|0.113773|5.236431|8.152343|10.764133|13.749273|36.858105|
|2.655284|3.125057|0.087877|3.938337|6.572990|7.038488|7.928131|13.789112|36.858105|
|2.505679|2.895246|0.078788|3.686504|6.504032|6.153215|6.813165|7.908417|13.708937|36.858105|
|2.778757|3.233647|0.084903|4.316377|7.971453|6.963682|7.909216|6.891644|7.962734|13.692489|36.858105|
|3.454077|4.213480|0.107623|6.241975|11.417917|10.529782|13.734851|7.979059|6.907833|7.913614|13.768869|36.858105|
|2.121314|2.385860|0.065226|2.903755|5.185316|4.614803|4.533915|5.188484|7.959558|13.538341|7.724398|5.122798|53.358707|
|1.931138|2.142736|0.057971|2.564398|4.665370|3.928221|3.666220|3.896642|5.159715|7.624740|6.255812|4.309862|18.955455|36.858105|
|1.966073|2.180566|0.058174|2.620801|4.847776|3.937940|3.629686|3.630164|4.478702|6.547191|6.572554|4.510445|11.456787|15.931124|73.516695|
|1.689284|1.846654|0.050400|2.150186|3.891417|3.246839|2.899956|3.133140|3.996711|5.031694|4.211596|3.233375|10.731098|12.580981|14.236455|36.858105|
|6.866397|10.363419|0.221915|6.961856|10.060051|7.538344|4.070104|3.302160|2.723535|2.601019|2.933760|3.704952|2.978694|2.014904|3.708267|1.742758|388.023441|
|4.770975|6.678759|0.198826|5.003346|7.125286|6.553950|3.681009|3.201282|2.646634|2.457258|2.656811|3.226257|2.847952|1.914871|3.473775|1.676952|75.047839|36.858105|
|3.932204|5.052369|0.142211|4.126056|6.212105|5.442045|3.246904|2.852034|2.428430|2.295893|2.488277|2.957008|2.698609|1.839920|3.363217|1.618284|58.514668|17.500480|0.500000|
|4.185269|6.038444|0.197549|5.148407|7.055686|7.765792|4.339782|3.880763|3.113045|2.795757|2.955009|3.596980|3.191938|2.105581|3.771769|1.833456|49.293479|13.086294|0.249123|53.358707|
|3.590730|4.690740|0.160684|4.010360|5.727915|6.052367|3.599585|3.446390|2.832335|2.503907|2.561425|2.995572|2.924061|1.927510|3.407851|1.709656|34.975863|8.251568|0.183266|19.003058|53.358707|
|3.756434|4.645873|0.159868|3.708111|5.408579|5.223810|3.099820|2.936605|2.455541|2.206316|2.273722|2.643979|2.609138|1.737788|3.083344|1.554649|35.188352|8.414066|0.185630|12.259152|20.511532|36.858105|
|4.575071|5.666761|0.185986|4.124143|6.029596|5.398144|3.115183|2.828913|2.366642|2.172748|2.295765|2.714272|2.559839|1.719971|3.087205|1.530029|48.411027|12.960436|0.251393|11.573955|11.592729|13.631592|53.358707|
|3.945098|4.370833|0.131567|3.323329|5.130968|4.250553|2.562606|2.342951|2.017149|1.885199|1.994840|2.311052|2.260022|1.539894|2.777027|1.383210|38.695868|7.707447|0.204243|7.305393|7.431292|7.744125|18.057192|36.858105|
|3.088085|3.407809|0.100749|2.774761|4.372769|3.644751|2.276343|2.112509|1.853980|1.743856|1.832956|2.084423|2.116131|1.453450|2.623914|1.314643|30.123286|5.888638|0.181080|6.210385|6.556673|6.301232|10.544034|13.702800|36.858105|
|2.708804|2.859708|0.082529|2.382262|3.853723|3.099251|1.975185|1.840585|1.640179|1.558278|1.637681|1.839157|1.911944|1.324504|2.396265|1.206758|24.630937|4.248447|0.129856|4.687102|4.861372|4.374588|6.964061|7.929810|13.754049|36.858105|
|2.804719|2.832098|0.080462|2.336783|3.834222|2.974932|1.893628|1.755816|1.566878|1.495359|1.578171|1.773286|1.837474|1.275416|2.310207|1.163615|23.851404|3.782550|0.110842|4.155770|4.216487|3.755158|6.161997|6.871993|7.935094|13.737293|36.858105|
|3.399882|3.317510|0.093768|2.638138|4.317024|3.278997|2.049729|1.881891|1.662034|1.582123|1.678703|1.907520|1.929880|1.333097|2.413704|1.210717|27.519213|4.160295|0.115752|4.442736|4.424055|4.001449|6.999913|7.943316|6.872796|7.935892|13.748256|36.858105|
|4.261051|4.275154|0.123655|3.203931|5.086627|3.946579|2.392108|2.175480|1.885528|1.777105|1.890430|2.184785|2.140125|1.464470|2.646012|1.319504|35.887518|5.652688|0.147422|5.669869|5.586595|5.318325|10.667244|13.749814|7.921373|6.863798|7.927909|13.741529|36.858105|
|3.177217|3.640854|0.122358|3.013755|4.542215|4.241615|2.621766|2.563485|2.193259|1.966334|1.992634|2.261035|2.366713|1.580433|2.782933|1.434435|26.102434|5.167628|0.125897|7.397116|10.960537|13.060021|10.247603|6.154200|5.528730|4.174608|3.628528|3.785058|4.712682|36.858105|
|2.646044|3.000208|0.098276|2.616461|4.005767|3.776545|2.421738|2.437980|2.124409|1.893444|1.885843|2.097885|2.306446|1.539646|2.691246|1.410508|21.276653|3.989013|0.101541|6.037604|8.755191|7.521939|6.825955|4.369690|4.281532|3.469654|3.019528|3.047086|3.556771|13.997388|36.858105|
|2.375614|2.734583|0.087865|2.485056|3.823127|3.691653|2.435734|2.504385|2.210885|1.959228|1.925536|2.113709|2.400436|1.599858|2.783005|1.470202|19.559070|3.622754|0.094669|5.808283|8.296921|5.870660|5.611825|3.570943|3.612269|2.987517|2.586528|2.569876|2.937327|7.403491|13.204908|36.858105|
|2.058211|2.313889|0.072913|2.143881|3.359414|3.173016|2.146791|2.239171|2.022641|1.799859|1.750423|1.887951|2.240376|1.499976|2.595998|1.395493|16.396051|2.886140|0.076592|4.493349|5.834947|4.175549|4.372194|2.901218|2.969673|2.572348|2.266894|2.234738|2.481873|5.129071|7.963175|14.191642|36.858105|
|1.943596|2.128166|0.066702|1.957655|3.101013|2.844239|1.923915|1.998107|1.815774|1.627155|1.586079|1.705313|2.038994|1.371302|2.373508|1.284158|14.916998|2.552389|0.067632|3.821152|4.781270|3.616423|3.950417|2.709634|2.764460|2.467014|2.216497|2.186155|2.386759|4.644763|6.880926|7.856980|13.182957|36.858105|
|2.059105|2.219988|0.069975|2.001116|3.169424|2.857889|1.904471|1.953124|1.759925|1.582935|1.556626|1.687260|1.974920|1.329472|2.309279|1.241547|15.458981|2.634953|0.069159|3.835448|4.786393|3.833414|4.232651|2.957914|2.980665|2.677349|2.434966|2.419767|2.639194|5.290913|7.652712|6.605438|7.715792|14.052057|36.858105|
|2.404360|2.613955|0.084032|2.290528|3.577747|3.246185|2.110596|2.132765|1.886833|1.694013|1.682914|1.852445|2.087442|1.400843|2.444351|1.295568|18.233497|3.206392|0.082648|4.623095|6.004727|5.163291|5.442580|3.755869|3.700513|3.204165|2.886380|2.908495|3.268341|8.426443|13.195448|7.643480|6.826653|8.080662|13.466836|36.858105|
|2.592192|2.743408|0.088132|2.343055|3.673924|3.237343|2.076589|2.065508|1.819257|1.645440|1.651295|1.830435|2.022439|1.361046|2.385119|1.256160|19.013315|3.277045|0.083657|4.502772|5.608043|5.138957|5.814835|4.187373|3.980762|3.503990|3.259673|3.363700|3.784944|8.289022|8.432507|5.289158|4.659273|5.261276|7.731368|14.487809|53.358707|
|2.413760|2.492743|0.078688|2.146804|3.412523|2.939352|1.903917|1.894838|1.684512|1.532653|1.537717|1.693893|1.896146|1.281198|2.245104|1.188350|17.192946|2.859553|0.073761|3.875249|4.634336|4.109343|4.931156|3.665373|3.510797|3.234672|3.104054|3.202503|3.475806|5.833508|5.914464|4.232678|3.954159|4.646974|6.828957|9.272043|26.016395|0.500000|
|3.149120|3.370961|0.110630|2.751636|4.244437|3.737940|2.326340|2.263382|1.959096|1.775185|1.805567|2.037253|2.154777|1.447811|2.552461|1.322580|23.611152|4.225814|0.104645|5.569661|6.983687|7.315264|8.373254|5.968771|5.193273|4.273338|3.961288|4.265338|5.190691|12.681955|8.171191|5.063319|4.097206|4.148546|5.196837|8.354225|17.942582|0.244573|36.858105|
|17.566156|8.850098|0.210882|6.961495|11.539144|6.904615|3.894228|3.325010|2.734468|2.554075|2.792205|3.426667|2.947045|1.954597|3.502852|1.716470|36.225586|3.959129|0.092089|5.044195|4.488575|3.404586|5.314737|3.379647|2.719878|2.412578|2.492958|2.970342|3.612043|2.986157|2.541281|2.292198|2.009814|1.912407|2.026949|2.342800|3.430769|0.065741|2.990409|0.500000|
|17.628171|8.808327|0.173374|6.888595|12.975243|6.350275|3.660609|3.008007|2.535070|2.456627|2.781127|3.443259|2.848408|1.930485|3.535596|1.684775|45.713039|4.224364|0.101616|4.994412|4.250383|3.225277|5.314511|3.522483|2.848127|2.554853|2.668802|3.200089|3.841641|2.753018|2.337100|2.130847|1.866717|1.764518|1.856731|2.137199|3.114090|0.059700|2.726396|0.302516|0.500000|
|17.584872|8.822584|0.214247|5.507714|8.803861|5.761022|3.264238|2.821323|2.361372|2.222599|2.424104|2.929578|2.603221|1.752624|3.164756|1.551048|45.524819|4.843387|0.111513|5.521776|4.919531|3.983158|6.875089|4.549626|3.429063|3.023646|3.210051|4.070451|5.271813|3.425324|2.788086|2.441379|2.109756|2.013751|2.166622|2.563958|3.858412|0.073607|3.528739|0.300316|0.300364|0.500000|
|4.925293|7.636136|0.241033|9.472632|10.884833|26.081358|9.238651|7.290005|4.811209|4.042407|4.308882|5.842145|4.260034|2.669061|4.704211|2.248542|39.953566|5.530817|0.122794|10.021576|7.690049|4.623190|6.229301|3.439271|2.931831|2.441517|2.310103|2.535698|3.098897|3.646736|3.224166|3.157262|2.654030|2.343389|2.347867|2.700467|3.626657|0.066207|3.105339|0.132049|0.118159|0.117068|0.500000|
|3.250319|4.010257|0.120871|4.917645|7.366816|9.901896|8.909784|17.696274|8.951580|5.638871|4.960204|5.657715|5.735834|3.282888|5.416303|2.766017|23.186613|3.290142|0.080185|5.577705|5.162006|3.198615|4.072398|2.444474|2.194320|1.898997|1.805768|1.937718|2.254835|2.824964|2.709497|2.790097|2.484708|2.207760|2.154375|2.357685|3.083953|0.057396|2.471531|0.094049|0.081965|0.080194|0.214467|0.500000|
|2.386984|2.758460|0.078914|3.318912|5.526390|5.718862|5.649944|8.959019|17.696683|8.896434|5.648984|4.968526|9.970470|4.829773|7.151167|4.034070|17.246729|2.411992|0.061804|3.861627|3.629143|2.321719|2.998560|1.892090|1.753309|1.557969|1.486216|1.568135|1.767780|2.115983|2.085124|2.194043|2.037257|1.831933|1.761615|1.865625|2.428652|0.046017|1.893894|0.068644|0.062985|0.059935|0.113657|0.217166|0.500000|
|2.553351|2.896685|0.075216|3.742761|7.160572|5.655531|5.649806|4.970353|5.661728|8.916718|17.827804|8.961942|9.547910|6.831137|14.936748|4.456715|19.243448|2.427982|0.064184|3.585237|3.124185|2.065797|2.865245|1.860759|1.723015|1.555015|1.504238|1.594065|1.775949|1.821703|1.725586|1.758475|1.608457|1.465810|1.440516|1.551252|2.078553|0.039698|1.664925|0.070814|0.072337|0.062381|0.099123|0.107793|0.124158|0.500000|
|3.705785|4.472676|0.108716|6.735174|13.789133|9.593595|8.925243|5.667426|4.975912|5.650439|8.973290|17.790900|5.655820|3.746841|7.260486|2.892940|28.932285|3.339384|0.085848|4.844498|3.960830|2.616819|3.761748|2.381055|2.139165|1.896139|1.840027|1.988444|2.273348|2.220818|2.035454|2.027540|1.805997|1.640226|1.634332|1.803253|2.448352|0.046356|2.019152|0.099596|0.106400|0.086250|0.147589|0.124286|0.107886|0.217338|0.500000|
|2.014676|2.250579|0.062354|2.686968|4.738716|4.273288|4.068868|4.905876|7.589407|9.337388|5.760006|4.290691|26.073280|9.446940|10.888361|7.708524|14.579664|1.988316|0.052210|3.046655|2.840517|1.865442|2.466284|1.601582|1.502616|1.359441|1.306147|1.369880|1.516563|1.711534|1.682860|1.759142|1.655432|1.510241|1.457725|1.530499|2.010409|0.038532|1.560911|0.057530|0.054760|0.050825|0.082162|0.116198|0.230712|0.143971|0.098327|0.500000|
|1.640201|1.801368|0.049667|2.076025|3.699973|3.169124|2.810326|3.120687|4.016271|4.746130|3.828354|3.031129|9.810144|8.797596|10.729908|17.559267|12.102922|1.662857|0.044578|2.496826|2.351431|1.564135|2.074999|1.375772|1.312359|1.202742|1.155147|1.198004|1.305985|1.450344|1.437539|1.510570|1.441435|1.322764|1.271143|1.319698|1.731084|0.033388|1.331928|0.046289|0.045090|0.042054|0.061870|0.077877|0.117998|0.107718|0.074754|0.222760|0.500000|
|1.592211|1.732207|0.047072|1.998177|3.634717|2.975423|2.605155|2.743412|3.357170|4.148162|3.715139|2.928838|7.838846|8.976518|13.502268|17.647320|11.790143|1.593295|0.043043|2.349496|2.189251|1.469535|1.977128|1.322931|1.263743|1.165512|1.124374|1.165843|1.263868|1.356696|1.333406|1.388861|1.320378|1.217195|1.177345|1.227159|1.621618|0.031362|1.253953|0.044679|0.044367|0.040781|0.057349|0.067863|0.092765|0.112786|0.074679|0.150979|0.299361|0.500000|
|1.666542|1.800779|0.049138|2.093625|3.816056|3.130212|2.772543|2.998336|3.775331|4.618416|3.907095|3.061131|9.311591|8.898381|11.278272|17.547083|11.944169|1.607089|0.042891|2.377855|2.226481|1.498246|2.011292|1.339080|1.268181|1.167374|1.131189|1.180940|1.285428|1.389756|1.365122|1.414285|1.345495|1.246438|1.210114|1.261681|1.671441|0.032376|1.290575|0.047424|0.046204|0.042482|0.060018|0.074228|0.106779|0.113957|0.076497|0.197662|0.301035|0.300346|0.500000|
|3.648352|5.088348|0.154250|4.816865|6.807021|7.617905|4.544596|4.064648|3.306397|2.994667|3.172895|3.837962|3.406060|2.251517|4.051841|1.945423|42.522227|9.035499|0.220391|25.957132|13.080178|6.446342|8.260781|4.395940|3.991589|3.120103|2.756916|2.882005|3.523465|4.440272|3.886993|3.966545|3.149494|2.645007|2.595063|3.029616|3.944631|0.070256|3.435592|0.091043|0.092093|0.096434|0.193112|0.116017|0.083126|0.078453|0.104682|0.065861|0.054176|0.050953|0.050975|0.500000|
|2.847607|3.234576|0.096488|2.713938|4.252420|3.663998|2.314064|2.167806|1.908194|1.788699|1.868311|2.113289|2.173025|1.491261|2.687691|1.349170|28.414137|5.881620|0.189277|6.673050|7.320252|6.702821|9.649525|8.884424|17.696515|8.918252|5.643861|4.950438|5.634588|5.772390|4.677644|4.103871|3.304741|2.982110|3.131091|3.851518|5.329970|0.094295|4.884844|0.070543|0.073086|0.085312|0.082822|0.062685|0.050290|0.048668|0.059741|0.042905|0.037572|0.036027|0.035987|0.122187|0.500000|
|2.363314|2.502083|0.071977|2.141978|3.492382|2.821360|1.828482|1.717824|1.546871|1.474748|1.543065|1.714645|1.822938|1.268752|2.295608|1.161548|21.278551|3.626519|0.112463|4.181362|4.367908|3.774805|5.649384|5.643963|8.928747|17.728674|8.905721|5.643965|4.948127|3.685883|3.226033|2.863190|2.513757|2.414794|2.586363|3.009718|4.359134|0.082960|3.699048|0.059225|0.062494|0.071926|0.061552|0.049122|0.041010|0.040868|0.048949|0.036061|0.032227|0.031258|0.031162|0.079344|0.215518|0.500000|
|2.478131|2.468854|0.069560|2.083528|3.465926|2.658791|1.716790|1.599553|1.441458|1.383019|1.457040|1.622172|1.711952|1.194488|2.165209|1.095315|20.392903|3.133802|0.091911|3.552815|3.599491|3.110694|4.908695|4.952522|5.646277|8.914462|17.730724|8.915817|5.642578|3.063049|2.641331|2.303499|2.060901|2.036419|2.229291|2.577337|3.930111|0.078060|3.352334|0.062007|0.066419|0.077858|0.056866|0.045541|0.038109|0.038798|0.046768|0.033846|0.030193|0.029487|0.029619|0.066616|0.124163|0.214774|0.500000|
|3.321704|3.101939|0.086303|2.498476|4.163150|3.072695|1.936714|1.778541|1.579769|1.511100|1.605331|1.816113|1.850739|1.282214|2.322960|1.167806|24.796324|3.529799|0.096986|3.882437|3.834384|3.365152|5.683168|5.652475|4.953034|5.644583|8.913048|17.731254|8.929188|3.233011|2.673973|2.282530|2.018220|1.994779|2.208286|2.604977|4.107355|0.081722|3.689842|0.081512|0.088332|0.111500|0.065121|0.050689|0.041438|0.042537|0.052754|0.036511|0.032017|0.031271|0.031762|0.070790|0.107501|0.124087|0.214873|0.500000|
|5.354360|5.018522|0.143801|3.581530|5.676714|4.276427|2.547746|2.296156|1.972535|1.855443|1.982227|2.312778|2.221336|1.513444|2.731643|1.359255|38.960381|5.497421|0.134533|5.634625|5.418398|4.998658|9.866934|8.947945|5.647020|4.949761|5.636687|8.886309|17.748763|4.405108|3.356484|2.788876|2.371085|2.287059|2.527595|3.107970|4.913011|0.092927|4.897260|0.122923|0.129654|0.202140|0.092333|0.066141|0.051133|0.051551|0.067066|0.043692|0.037252|0.036050|0.036928|0.096450|0.124155|0.107485|0.123968|0.214466|0.500000|
|2.451445|2.897030|0.092737|2.668388|4.070794|4.041793|2.672536|2.745924|2.411102|2.130256|2.094993|2.308167|2.591437|1.722571|3.001550|1.571516|21.075035|4.006240|0.105374|6.811856|10.052235|6.210123|5.880355|3.618408|3.659773|2.972500|2.551809|2.537054|2.926097|6.564077|8.741025|17.790470|9.002999|5.581745|4.817057|5.505722|5.842859|0.098197|4.422853|0.065187|0.061316|0.069022|0.097307|0.084717|0.066094|0.052901|0.061247|0.052516|0.044906|0.041207|0.041719|0.133264|0.118448|0.079150|0.062917|0.062408|0.077253|0.500000|
|1.908534|2.149160|0.066844|2.030722|3.204540|3.032053|2.091034|2.203918|2.020621|1.800490|1.736780|1.851962|2.259655|1.515805|2.615279|1.417397|15.287661|2.647563|0.071090|4.153589|5.193195|3.582822|3.873951|2.577820|2.653334|2.325857|2.056648|2.020066|2.224388|4.098617|5.631568|9.051846|17.756289|8.777165|5.589723|4.933355|5.023620|0.090008|3.351660|0.051869|0.048518|0.053807|0.069922|0.067587|0.057017|0.044410|0.048976|0.046551|0.040906|0.037284|0.037832|0.083159|0.082297|0.063789|0.052383|0.051006|0.059237|0.214959|0.500000|
|1.758144|1.908572|0.059095|1.777900|2.844559|2.580965|1.770051|1.848571|1.702592|1.532572|1.486633|1.582616|1.938868|1.309024|2.260536|1.235085|13.364792|2.237976|0.059771|3.328972|4.030886|3.008413|3.395749|2.355369|2.411925|2.195401|1.992416|1.958709|2.109134|3.680680|4.957554|5.652339|8.799281|17.723119|9.090026|5.704805|5.718427|0.108616|3.396368|0.048281|0.044698|0.050374|0.058414|0.056427|0.048047|0.038324|0.042240|0.040053|0.035440|0.032573|0.033340|0.064892|0.071827|0.060282|0.051477|0.050150|0.056374|0.123891|0.215664|0.500000|
|1.924146|2.037285|0.063521|1.842284|2.948357|2.606169|1.747051|1.789447|1.624921|1.470306|1.446479|1.560232|1.845499|1.247293|2.166600|1.170603|14.125347|2.347799|0.061887|3.357115|4.051245|3.251552|3.744291|2.673917|2.691071|2.484821|2.305304|2.291645|2.452840|4.296039|5.494865|4.814402|5.523241|8.942560|17.753841|8.763435|9.260226|0.193397|4.548314|0.052917|0.048461|0.056431|0.058740|0.054506|0.045263|0.037355|0.042098|0.037898|0.033254|0.030888|0.031806|0.063383|0.077064|0.066993|0.059441|0.058892|0.065597|0.105252|0.123177|0.216600|0.500000|
|3.586087|3.739319|0.125316|2.984137|4.582838|3.991748|2.449042|2.371401|2.033292|1.836385|1.872549|2.128068|2.217455|1.483537|2.612254|1.351741|24.772067|4.209464|0.100872|5.514925|6.584009|6.581059|8.223601|5.594347|4.512816|3.794508|3.701941|4.222358|5.303833|8.887559|6.206080|4.283747|3.557836|3.597392|4.381836|6.302793|12.336644|0.204630|17.551289|0.095900|0.084125|0.113848|0.091736|0.072241|0.054399|0.047807|0.058623|0.044615|0.037692|0.035494|0.036798|0.093504|0.115175|0.090567|0.087712|0.104740|0.150974|0.107563|0.083047|0.084087|0.110410|0.500000|
|3.069674|3.224389|0.102172|2.615309|4.090759|3.485126|2.177710|2.091479|1.825676|1.676630|1.720520|1.939229|2.042878|1.384125|2.455514|1.265141|23.640415|4.192463|0.107464|5.198492|6.178785|6.421601|8.392986|7.089534|6.359477|5.372575|5.001061|5.317297|6.285574|8.823049|6.203983|4.283639|3.562319|3.606433|4.398233|6.324149|12.378059|0.206975|17.601717|0.079479|0.075088|0.097298|0.079043|0.062407|0.048809|0.044431|0.053995|0.040931|0.035280|0.033480|0.034269|0.090196|0.154515|0.124540|0.114168|0.122963|0.152580|0.107403|0.083134|0.084300|0.110876|0.300755|0.500000|
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