Version2.0
2020-02-04T16:00:51Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
14-Sep-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCOc1ccccc1NC(=O)N2Cc3c4c(sc3-n5cccc5[C@H]2c6cccc(c6)C)CCCC4 C15735556
RHF
6-31G(d)
(6D,7F)
CCOc1ccccc1NC(=O)N2Cc3c4c(sc3-n5cccc5[C@H]2c6cccc(c6)C)CCCC4
C01[X(C30H31N3O2S1)]
195
C1
606
CCOc1ccccc1NC(=O)N1Cc2c3CCCCc3sc2n2c([C@H]1c1cccc(c1)C)ccc2
CCOc1ccccc1NC(=O)N1Cc2c3CCCCc3sc2n2c([C@H]1c1cccc(c1)C)ccc2
CCOc1ccccc1NC(=O)N2Cc3c4CCCCc4sc3n5cccc5[C@H]2c6cccc(C)c6
InChIKey=VZYJHSSJOMPCMV-MUUNZHRXSA-N
InChI=1S/C30H31N3O2S/c1-3-35-26-15-6-5-13-24(26)31-30(34)33-19-23-22-12-4-7-16-27(22)36-29(23)32-17-9-14-25(32)28(33)21-11-8-10-20(2)18-21/h5-6,8-11,13-15,17-18,28H,3-4,7,12,16,19H2,1-2H3,(H,31,34)/t28-/m1/s1
InChI=1/C30H31N3O2S/c1-3-35-26-15-6-5-13-24(26)31-30(34)33-19-23-22-12-4-7-16-27(22)36-29(23)32-17-9-14-25(32)28(33)21-11-8-10-20(2)18-21/h5-6,8-11,13-15,17-18,28H,3-4,7,12,16,19H2,1-2H3,(H,31,34)/t28-/m1/s1/f/h31H
CCOc1ccccc1NC(=O)N2Cc3c4c(sc3-n5cccc5[C@H]2c6cccc(c6)C)CCCC4
C01[X(C30H31N3O2S1)]
195
C01
606
CCOc1ccccc1NC(=O)N1Cc2c3CCCCc3sc2n2c([C@H]1c1cccc(c1)C)ccc2
CCOc1ccccc1NC(=O)N1Cc2c3CCCCc3sc2n2c([C@H]1c1cccc(c1)C)ccc2
CCOc1ccccc1NC(=O)N2Cc3c4CCCCc4sc3n5cccc5[C@H]2c6cccc(C)c6
InChIKey=VZYJHSSJOMPCMV-MUUNZHRXSA-N
InChI=1S/C30H31N3O2S/c1-3-35-26-15-6-5-13-24(26)31-30(34)33-19-23-22-12-4-7-16-27(22)36-29(23)32-17-9-14-25(32)28(33)21-11-8-10-20(2)18-21/h5-6,8-11,13-15,17-18,28H,3-4,7,12,16,19H2,1-2H3,(H,31,34)/t28-/m1/s1
InChI=1/C30H31N3O2S/c1-3-35-26-15-6-5-13-24(26)31-30(34)33-19-23-22-12-4-7-16-27(22)36-29(23)32-17-9-14-25(32)28(33)21-11-8-10-20(2)18-21/h5-6,8-11,13-15,17-18,28H,3-4,7,12,16,19H2,1-2H3,(H,31,34)/t28-/m1/s1/f/h31H
4107.1949769405
-1864.6874463
1-A
18638.0276
132
474
606
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11.14324
0.7024 5.8405 0.5844
5.9115
|XX|YY|ZZ|XY|XZ|YZ|
-197.7788 -215.0205 -213.3790 10.4457 5.5069 -2.9742
|XX|YY|ZZ|XY|XZ|YZ|
10.9473 -6.2944 -4.6529 10.4457 5.5069 -2.9742
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
146.2836 64.7121 9.1999 6.9750 62.1392 -2.9969 -17.0227 -1.8144 6.1380 30.0830
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-14375.6631 -6234.0753 -3609.6928 282.7933 109.3343 13.8390 -94.1187 22.0873 -12.2723 -3400.7034 -3192.9981 -1631.5942 180.8432 29.4071 14.4353
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195
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7.1712 16.9925 22.7093 32.1000 34.7528 39.2769 46.3784 54.7283 65.3619 71.4809 74.2713 98.3496 103.7200 113.8116 128.4964 143.8121 174.5798 182.5196 202.9699 212.7420 222.9222 234.0354 241.8935 255.4278 274.3533 280.3787 292.0429 321.0653 324.9514 328.8666 343.0063 360.3024 363.0911 379.0377 404.1123 426.9953 435.5839 462.3130 485.5996 502.9829 506.0673 526.2757 532.2795 542.8017 566.3119 569.7572 575.8469 611.3577 622.1837 641.6883 657.9668 662.2742 675.2060 683.7094 700.9458 735.8957 748.8377 767.1564 774.6170 805.8869 817.1241 826.1323 839.6694 848.4670 859.0703 865.2853 876.2241 903.5120 904.0294 912.2818 918.3645 924.3014 930.6620 946.6388 965.8430 970.4525 975.7022 1002.0268 1005.2411 1010.6464 1015.3921 1021.3381 1034.1210 1039.1816 1042.3427 1061.3174 1083.6083 1096.6755 1103.0703 1107.1050 1108.0319 1117.7823 1126.5324 1136.2654 1150.9264 1162.8187 1164.6123 1173.1904 1193.7180 1203.6804 1210.0465 1214.8229 1226.8246 1230.8822 1236.8806 1262.1937 1263.2963 1272.0035 1280.6095 1300.2460 1303.8065 1318.8480 1319.5483 1324.0643 1333.0404 1346.5816 1354.0863 1368.2875 1381.1112 1389.3940 1410.7959 1429.4735 1431.6282 1437.4195 1442.8598 1462.1336 1467.3533 1475.2927 1481.0933 1490.7531 1507.0798 1515.8498 1525.7797 1531.1470 1543.8817 1549.0901 1565.4288 1581.4098 1582.9736 1591.1101 1596.0022 1621.6415 1627.7426 1629.9541 1633.2995 1635.7431 1639.2762 1641.7542 1645.5592 1653.5849 1656.3144 1662.8293 1667.0483 1676.4189 1685.2080 1731.1091 1738.1890 1765.5143 1790.2511 1802.9004 1811.6110 1812.8442 1818.7668 1912.1845 3176.5801 3180.1011 3195.8099 3200.5973 3201.3459 3202.6273 3209.8506 3216.7857 3231.2011 3234.5068 3245.5439 3250.8950 3251.5794 3254.6371 3276.9574 3282.6559 3292.2071 3299.3316 3321.9678 3348.3061 3364.0625 3365.4625 3368.8781 3383.3619 3405.9450 3406.2731 3420.4098 3434.1225 3457.7924 3466.6926 3932.5162
4.3064 4.7911 4.0735 2.6772 1.2151 4.8436 4.4822 4.4387 6.0981 4.6912 4.1769 4.3469 4.0637 2.0005 3.3214 3.6111 4.4102 5.1143 4.5282 4.4734 4.3937 3.3302 3.0555 4.5605 3.4223 1.2792 3.2210 4.5845 2.0680 4.2538 4.6609 7.6835 3.8021 4.3255 4.8436 6.3866 4.0555 5.0860 3.0673 3.5092 2.9937 5.2318 4.3705 3.9322 2.9556 4.0746 1.5627 3.4343 3.9127 5.0861 5.8032 5.3662 3.6344 5.7249 5.1619 4.6656 4.8917 2.7651 4.1477 4.5314 2.8615 1.3196 4.5104 1.3145 5.0007 2.4081 2.6447 2.8983 1.0912 1.6736 3.2364 2.1875 1.8129 3.3918 4.4972 4.4896 1.4272 1.3958 1.5626 1.3045 2.3163 2.1845 2.1824 2.1737 2.7547 1.3500 4.1212 2.6993 1.6483 1.5932 1.2958 1.4959 3.1644 3.1349 2.4538 1.8681 3.2176 1.5341 3.1274 1.9892 1.6109 1.8076 2.6428 1.9509 2.1410 1.3988 1.8447 2.1287 2.0377 1.5145 2.4090 1.4723 1.3770 1.7550 2.0664 2.9037 2.1357 3.6403 1.5862 1.2709 1.3678 2.0884 1.1180 2.2022 1.7997 1.6948 1.3185 2.1918 2.4693 3.1033 1.4286 1.4632 1.4644 1.5220 1.2414 2.1669 1.2676 2.1310 1.4856 2.1466 3.8540 2.2894 1.1108 1.0414 1.0529 1.0800 1.1043 1.1723 1.0578 1.1161 3.7651 1.9043 2.2091 1.1777 1.2084 6.2107 2.2754 5.4480 5.2782 5.7472 5.3393 4.0297 8.6318 8.5044 1.0734 1.0700 1.0652 1.0706 1.0383 1.0649 1.0499 1.0430 1.0921 1.0958 1.0980 1.1093 1.1064 1.1009 1.1028 1.1029 1.1056 1.0910 1.0849 1.0882 1.0879 1.0913 1.0947 1.0954 1.0939 1.0931 1.0928 1.0968 1.1049 1.0933 1.0767
0.0001 0.0008 0.0012 0.0016 0.0009 0.0044 0.0057 0.0078 0.0153 0.0141 0.0136 0.0248 0.0258 0.0153 0.0323 0.0440 0.0792 0.1004 0.1099 0.1193 0.1286 0.1075 0.1053 0.1753 0.1518 0.0592 0.1619 0.2784 0.1287 0.2711 0.3231 0.5877 0.2953 0.3661 0.4660 0.6861 0.4534 0.6405 0.4261 0.5231 0.4517 0.8537 0.7296 0.6826 0.5585 0.7793 0.3053 0.7563 0.8924 1.2339 1.4802 1.3867 0.9762 1.5767 1.4943 1.4886 1.6162 0.9588 1.4663 1.7339 1.1257 0.5306 1.8736 0.5575 2.1744 1.0623 1.1963 1.3940 0.5255 0.8207 1.6082 1.1011 0.9251 1.7908 2.4718 2.4912 0.8005 0.8257 0.9303 0.7850 1.4071 1.3426 1.3751 1.3830 1.7634 0.8959 2.8511 1.9127 1.1817 1.1505 0.9373 1.1012 2.3661 2.3847 1.9151 1.4883 2.5712 1.2441 2.6256 1.6981 1.3897 1.5717 2.3436 1.7415 1.9299 1.3130 1.7346 2.0293 1.9689 1.5086 2.4128 1.5088 1.4127 1.8128 2.1634 3.1022 2.3072 4.0156 1.7826 1.4455 1.6040 2.5142 1.3501 2.6809 2.2075 2.1348 1.6727 2.8106 3.1914 4.0634 1.9117 1.9809 2.0086 2.1023 1.7434 3.0636 1.8303 3.1399 2.1933 3.2019 5.7840 3.5471 1.7340 1.6302 1.6549 1.7026 1.7483 1.8617 1.6876 1.7981 6.0858 3.1022 3.6171 1.9501 2.0219 10.9658 4.0505 10.0053 9.9669 11.0065 10.3243 7.8027 16.8232 18.3211 6.3817 6.3755 6.4097 6.4618 6.2699 6.4350 6.3731 6.3587 6.7182 6.7549 6.8147 6.9073 6.8922 6.8709 6.9773 7.0021 7.0603 6.9970 7.0539 7.1879 7.2541 7.2824 7.3198 7.3877 7.4768 7.4725 7.5323 7.6207 7.7837 7.7416 9.8107
0.2146 0.1004 0.0481 0.1746 0.1389 0.6160 0.2166 2.0962 4.7199 0.4454 0.0884 0.2763 2.0087 0.8696 0.3435 0.0877 0.0102 0.8392 0.4665 1.6564 1.5806 0.7861 1.5323 3.3447 0.0663 0.9464 4.6780 1.0829 0.0460 0.3822 0.0622 14.6617 0.4620 0.6626 6.3199 0.6331 2.7696 1.9212 1.9976 3.1897 6.5734 11.0294 3.4594 2.4832 5.9071 5.0463 55.5809 1.5789 0.2239 14.3295 11.3669 12.9434 3.9320 1.9995 8.0955 0.5209 1.2244 6.9077 2.3240 0.3759 10.7019 46.6284 4.3553 65.7419 70.7763 45.0379 5.2607 1.6390 0.9859 2.5905 2.0129 8.4117 3.9091 17.7845 1.1312 17.7505 0.3025 0.9361 0.8671 2.4554 14.8637 9.9441 0.2818 3.8763 0.9088 6.3024 0.1989 19.0670 2.3877 0.4538 1.2908 2.4211 51.5038 2.3439 17.8617 3.3954 48.1208 3.6493 7.0706 6.3898 10.6275 1.3697 25.4255 6.1877 3.8470 13.5994 81.2050 11.2855 6.2706 5.4208 52.8576 31.2981 1.5780 14.9592 20.0239 187.7420 8.2030 9.5181 159.5252 17.5677 64.4919 59.5109 2.1647 71.3688 18.7892 83.4426 0.1861 457.2451 110.9695 147.6725 0.8432 3.3728 102.0362 6.5665 21.2941 42.2058 1.1243 21.8886 56.4338 35.5226 54.5293 154.1669 4.6393 5.2422 5.2313 4.3980 1.5109 11.4731 2.2336 2.2860 95.4515 70.1320 29.4158 49.8946 7.4381 244.1259 633.5974 0.5810 5.7036 70.5773 31.1924 106.9629 46.0935 329.3362 37.4590 42.9450 27.1443 28.6925 39.2620 19.5348 35.0526 21.7502 53.4554 18.3022 85.9154 24.6685 73.2705 29.5018 26.8743 49.0051 49.9713 21.4507 5.4890 10.9546 3.3676 19.4089 29.2804 37.7932 19.3426 10.8915 7.0261 5.8667 3.0227 2.3008 60.2186
3.0001 3.8185 3.6654 1.8690 0.4729 0.8463 2.1387 2.4736 0.9524 3.1752 1.5528 1.5586 1.4996 1.2830 1.4834 0.6666 2.9477 2.2969 1.1080 1.6967 2.2288 1.1208 3.6289 1.0300 1.3190 0.3795 1.0350 1.4346 1.6014 2.0255 3.3699 1.6273 3.7105 6.3678 0.5129 1.1772 3.1771 2.4501 0.5725 2.3020 0.8692 2.8873 1.6136 0.5721 1.7812 6.2800 1.0823 4.3126 0.1333 3.0367 2.4801 7.0907 0.5902 3.3834 3.9832 5.2956 4.1175 0.6405 2.3970 0.7000 1.3640 2.2805 5.6762 1.7122 3.0264 12.4961 8.8720 3.3923 0.3329 0.7832 3.9551 5.3810 1.3474 0.7994 11.4897 3.6219 2.7124 1.4585 1.1680 1.7960 6.1530 3.7496 5.5380 3.3070 0.7455 0.9550 19.5213 10.6929 3.0058 4.4176 1.0726 0.5795 3.2443 0.5502 16.0961 5.2015 6.9373 1.0679 3.4714 3.1814 8.5756 9.2756 43.3869 5.8660 3.8165 1.2715 0.5441 3.2657 7.2992 1.3011 4.8198 1.4231 4.8795 11.1743 12.0585 5.2235 4.9786 6.6480 3.6274 3.5801 18.8882 7.4847 10.5897 25.4733 11.1481 7.6465 1.3585 23.5671 1.3513 50.0849 1.2452 13.7091 5.5523 1.7644 0.9301 24.7352 12.7485 18.8662 2.9981 21.7464 17.4897 3.0632 26.8305 18.7134 20.6876 8.2861 19.6927 7.6378 18.4786 4.2490 59.5805 17.7897 2.7908 6.0118 14.2823 219.2624 31.3152 4.7043 10.1555 128.2808 13.7695 9.7725 37.3898 40.9578 51.6304 91.2585 82.1737 112.3859 131.5563 50.9710 17.4729 175.8965 24.6805 162.5360 206.6934 75.9322 75.7455 68.6443 69.4894 91.6760 23.4734 44.3688 48.5636 68.9315 68.1515 9.3544 168.9373 177.5904 149.9422 75.3940 81.2557 136.7742 120.2714 57.4634 56.4182
0.7497 0.7471 0.7445 0.6947 0.7295 0.7157 0.7421 0.7416 0.7298 0.7443 0.7284 0.7497 0.7500 0.7498 0.7495 0.7499 0.6835 0.3288 0.3402 0.7133 0.7461 0.7077 0.6599 0.5856 0.5923 0.7482 0.7388 0.1908 0.2262 0.6605 0.7445 0.5673 0.2066 0.2187 0.3720 0.7500 0.4827 0.5239 0.3446 0.6297 0.7460 0.3096 0.5701 0.5395 0.6167 0.2458 0.7239 0.2914 0.6062 0.5001 0.2917 0.6041 0.2671 0.3084 0.1865 0.2143 0.7357 0.5271 0.7404 0.6753 0.7109 0.7131 0.0885 0.3011 0.3063 0.1198 0.1717 0.2724 0.7458 0.6147 0.0174 0.0325 0.7174 0.7242 0.1589 0.7295 0.6107 0.6591 0.7470 0.7376 0.7492 0.4510 0.7360 0.7495 0.6266 0.7456 0.1303 0.2083 0.4435 0.2270 0.7496 0.7373 0.3849 0.5006 0.1997 0.7464 0.5291 0.4391 0.4197 0.2048 0.4960 0.2172 0.4467 0.0895 0.6327 0.6601 0.5369 0.6157 0.6476 0.7497 0.6258 0.2875 0.4480 0.7450 0.7013 0.3493 0.2604 0.1840 0.1313 0.7160 0.7097 0.7476 0.7181 0.1194 0.0953 0.3465 0.1615 0.0944 0.7183 0.5737 0.4130 0.3249 0.5338 0.1838 0.6721 0.3754 0.5032 0.7424 0.5927 0.7484 0.2643 0.7310 0.6420 0.7482 0.7476 0.6546 0.7215 0.6914 0.7428 0.3993 0.2034 0.3164 0.2080 0.6122 0.5636 0.2443 0.5057 0.2912 0.6783 0.5063 0.7394 0.4188 0.4185 0.3087 0.1567 0.2387 0.1804 0.2286 0.0231 0.4397 0.6900 0.0239 0.4083 0.3288 0.3043 0.7494 0.7288 0.6906 0.7254 0.6668 0.7457 0.2717 0.1408 0.6982 0.7493 0.4976 0.2316 0.3070 0.1556 0.1799 0.7467 0.2739 0.1464 0.2164 0.1465
0.8570 0.8552 0.8536 0.8199 0.8436 0.8343 0.8520 0.8517 0.8438 0.8534 0.8429 0.8569 0.8571 0.8570 0.8568 0.8571 0.8120 0.4949 0.5077 0.8326 0.8546 0.8288 0.7951 0.7387 0.7440 0.8560 0.8498 0.3204 0.3690 0.7955 0.8535 0.7239 0.3424 0.3588 0.5423 0.8571 0.6511 0.6876 0.5126 0.7728 0.8545 0.4728 0.7262 0.7008 0.7629 0.3946 0.8398 0.4513 0.7548 0.6667 0.4517 0.7532 0.4216 0.4714 0.3144 0.3530 0.8477 0.6903 0.8508 0.8062 0.8310 0.8325 0.1627 0.4628 0.4689 0.2140 0.2930 0.4281 0.8544 0.7614 0.0342 0.0630 0.8354 0.8400 0.2742 0.8436 0.7583 0.7945 0.8552 0.8490 0.8566 0.6216 0.8479 0.8568 0.7704 0.8542 0.2306 0.3448 0.6145 0.3701 0.8569 0.8488 0.5559 0.6672 0.3330 0.8548 0.6920 0.6102 0.5913 0.3400 0.6631 0.3569 0.6175 0.1643 0.7751 0.7953 0.6986 0.7622 0.7861 0.8570 0.7698 0.4466 0.6188 0.8538 0.8244 0.5177 0.4132 0.3108 0.2321 0.8345 0.8302 0.8556 0.8359 0.2134 0.1741 0.5147 0.2782 0.1726 0.8361 0.7291 0.5846 0.4904 0.6961 0.3106 0.8039 0.5458 0.6695 0.8521 0.7443 0.8561 0.4181 0.8446 0.7820 0.8560 0.8555 0.7912 0.8382 0.8176 0.8524 0.5708 0.3381 0.4807 0.3444 0.7595 0.7209 0.3927 0.6717 0.4511 0.8083 0.6722 0.8502 0.5904 0.5900 0.4718 0.2709 0.3854 0.3057 0.3721 0.0451 0.6108 0.8166 0.0466 0.5798 0.4949 0.4666 0.8567 0.8431 0.8170 0.8409 0.8001 0.8543 0.4273 0.2468 0.8223 0.8567 0.6645 0.3761 0.4698 0.2693 0.3049 0.8550 0.4300 0.2554 0.3558 0.2555
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 64 65 66 67
6 6 8 6 6 6 6 6 6 7 6 8 7 6 6 6 6 16 6 7 6 6 6 6 6 1 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1
12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
12485.2594 25277.6792 28493.4364
0.99985 0.01407 0.01058 -0.01392 0.99981 -0.01359 -0.01077 0.01344 0.99985
1
0.00694 0.00343 0.00304
0.14455 0.07140 0.06334
10.32 24.45 32.67 46.18 50.00 56.51 66.73 78.74 94.04 102.85 106.86 141.50 149.23 163.75 184.88 206.91 251.18 262.61 292.03 306.09 320.74 336.72 348.03 367.50 394.73 403.40 420.18 461.94 467.53 473.17 493.51 518.39 522.41 545.35 581.43 614.35 626.71 665.17 698.67 723.68 728.12 757.19 765.83 780.97 814.80 819.75 828.52 879.61 895.18 923.25 946.67 952.86 971.47 983.71 1008.50 1058.79 1077.41 1103.77 1114.50 1159.49 1175.66 1188.62 1208.10 1220.75 1236.01 1244.95 1260.69 1299.95 1300.70 1312.57 1321.32 1329.86 1339.02 1362.00 1389.63 1396.26 1403.82 1441.69 1446.32 1454.09 1460.92 1469.48 1487.87 1495.15 1499.70 1527.00 1559.07 1577.87 1587.07 1592.88 1594.21 1608.24 1620.83 1634.83 1655.93 1673.04 1675.62 1687.96 1717.49 1731.83 1740.99 1747.86 1765.13 1770.96 1779.60 1816.02 1817.60 1830.13 1842.51 1870.76 1875.89 1897.53 1898.54 1905.03 1917.95 1937.43 1948.23 1968.66 1987.11 1999.03 2029.82 2056.69 2059.79 2068.13 2075.95 2103.68 2111.19 2122.62 2130.96 2144.86 2168.35 2180.97 2195.26 2202.98 2221.30 2228.80 2252.30 2275.30 2277.55 2289.25 2296.29 2333.18 2341.96 2345.14 2349.95 2353.47 2358.55 2362.12 2367.59 2379.14 2383.07 2392.44 2398.51 2411.99 2424.64 2490.68 2500.87 2540.18 2575.77 2593.97 2606.50 2608.28 2616.80 2751.21 4570.39 4575.46 4598.06 4604.95 4606.02 4607.87 4618.26 4628.24 4648.98 4653.73 4669.61 4677.31 4678.30 4682.70 4714.81 4723.01 4736.75 4747.00 4779.57 4817.47 4840.14 4842.15 4847.06 4867.90 4900.40 4900.87 4921.21 4940.94 4974.99 4987.80 5658.01
0.596446
0.626707
0.627651
0.530293
-1864.091000
-1864.060740
-1864.059796
-1864.157153
3.265370D-04
MUNgauss
RevisionA2.0
retrievium
04-Feb-2020
DUDE CCOc1ccccc1NC(=O)N2Cc3c4c(sc3-n5cccc5[C@H]2c6cccc(c6)C)CCCC4 C15735556
RHF
6-31G(d)
(6D,10F)
C1
497.213699
|X|Y|Z|
106.567278 67.456128 52.259645
72.155689
31
|36.858105|
|12.573332|36.858105|
|8.072874|13.543041|73.516695|
|5.210250|7.938498|24.903245|36.858105|
|4.394148|6.682939|13.979308|13.817851|36.858105|
|3.332545|4.492598|9.221051|7.945337|13.693542|36.858105|
|2.977795|3.786049|8.220233|6.895234|7.957216|13.847714|36.858105|
|3.194797|3.970604|9.397431|7.931859|6.863789|7.926597|13.691815|36.858105|
|4.079671|5.227095|14.518678|13.560763|7.881746|6.837928|7.923273|13.777713|36.858105|
|4.147601|4.772843|13.074071|8.003414|5.204172|4.547060|5.107603|7.686296|13.537091|53.358707|
|3.296751|3.585295|8.624248|5.171989|3.902116|3.674587|4.301472|6.255356|7.664774|18.970653|36.858105|
|2.799308|3.084739|7.086006|4.494482|3.640593|3.648639|4.523976|6.638461|6.624150|11.468890|15.806353|73.516695|
|3.188238|3.255530|7.425661|4.078101|3.187569|2.957186|3.300737|4.334728|5.190542|11.185213|13.850597|15.020484|53.358707|
|3.719869|3.575075|8.001706|4.009914|3.110623|2.776106|2.953428|3.695140|4.624303|9.485399|7.680520|9.441820|17.728595|36.858105|
|3.106725|2.897204|6.046750|3.067552|2.513412|2.287145|2.414302|2.896527|3.405601|6.159292|5.043188|7.147714|10.363331|12.617327|36.858105|
|2.907891|2.684935|5.428298|2.756410|2.313366|2.111818|2.204211|2.580094|2.977335|5.083663|3.953987|5.865317|7.076531|7.236781|13.145813|36.858105|
|2.493282|2.292428|4.509785|2.316824|1.993323|1.840831|1.915510|2.199455|2.475325|4.073162|3.192937|4.943884|5.507522|5.056029|8.184085|14.160279|36.858105|
|2.307550|2.132870|4.194492|2.175986|1.880685|1.750530|1.832394|2.104544|2.344198|3.854871|3.118335|4.920775|5.470494|4.730065|7.407705|7.422011|10.946041|388.023441|
|2.705849|2.519847|5.126250|2.641529|2.218019|2.046079|2.161474|2.550979|2.912528|5.048942|4.231081|6.374223|8.253333|7.617956|14.196191|8.238636|7.716864|78.150044|36.858105|
|2.587990|2.449095|4.996876|2.618083|2.208360|2.055104|2.187681|2.587513|2.918862|5.020671|4.350900|6.747508|8.295911|6.478404|7.888449|5.222619|4.963383|49.283027|13.686069|53.358707|
|2.393574|2.244827|4.455739|2.332764|2.007855|1.873235|1.971876|2.279532|2.538226|4.180216|3.476483|5.585686|5.974159|4.619968|5.248269|3.997993|4.021987|40.512551|7.670644|18.887289|36.858105|
|2.271272|2.177348|4.334564|2.316933|2.011089|1.898123|2.013919|2.324060|2.544384|4.117434|3.473135|5.782371|5.675097|4.042945|4.176669|3.262823|3.201853|29.473441|5.342842|11.734561|14.082578|36.858105|
|2.358524|2.320805|4.754569|2.597868|2.227180|2.121541|2.299536|2.718969|2.957747|4.895418|4.398288|7.459894|7.273425|4.645053|4.482704|3.387728|3.186623|27.774201|5.380134|11.747450|8.509032|13.334951|36.858105|
|2.558432|2.506966|5.244723|2.837104|2.378778|2.245186|2.444852|2.956472|3.289143|5.749137|5.428876|8.650821|10.522720|6.491328|6.380114|4.384572|3.972167|34.536624|7.824977|18.812762|8.499988|8.468993|14.048929|36.858105|
|2.608440|2.635609|5.695839|3.181005|2.628599|2.512232|2.815995|3.539435|3.898304|7.130975|7.874675|12.539165|17.647608|7.496945|6.530034|4.603337|3.924359|30.480273|6.442703|10.227459|5.171144|5.103327|7.352056|12.631566|36.858105|
|2.473614|2.557799|5.532745|3.199011|2.679287|2.617085|3.000595|3.803861|4.014231|7.016493|8.015517|15.472719|12.738328|5.671877|4.809891|3.674856|3.213464|24.742610|4.775011|7.715215|4.425154|4.739041|7.163672|9.180622|17.678475|0.500000|
|2.272429|2.289040|4.822120|2.713342|2.308457|2.240863|2.510372|3.065960|3.252524|5.579928|5.568161|9.610145|10.346257|5.667819|5.913896|4.731900|4.198691|31.957772|5.897222|8.118024|4.334503|4.117405|5.233131|7.449382|12.413019|0.251168|36.858105|
|2.252021|2.298801|4.857962|2.775692|2.375051|2.326251|2.628578|3.214207|3.352784|5.634526|5.422265|9.483260|8.994203|5.178469|5.245516|4.693345|4.041718|27.682236|4.707534|5.959928|3.376993|3.193210|3.843940|4.996454|7.494940|0.177632|13.695058|36.858105|
|1.970554|2.003238|4.123042|2.357876|2.074030|2.052435|2.296333|2.706647|2.760752|4.398048|3.925757|7.046547|6.095330|3.871426|4.124968|4.034735|3.715972|25.172671|3.862221|4.850422|2.896429|2.739075|3.159657|3.856045|4.996639|0.126134|7.925410|13.787156|36.858105|
|1.780865|1.791290|3.623848|2.055656|1.829619|1.810925|2.004102|2.317143|2.359864|3.706036|3.253693|5.873030|5.083466|3.323763|3.678112|3.601851|3.547277|25.528897|3.698355|4.755650|2.923261|2.770878|3.128067|3.701200|4.409992|0.112699|6.835093|7.923032|13.741627|36.858105|
|1.786957|1.782893|3.600577|2.025627|1.795376|1.766925|1.947145|2.255498|2.318878|3.680190|3.274261|5.887718|5.273164|3.429640|3.871155|3.606536|3.640824|28.669390|4.179722|5.634108|3.468994|3.302709|3.740085|4.410824|4.970460|0.125659|7.844638|6.836565|7.928021|13.748394|36.858105|
|1.992806|1.985934|4.069917|2.278555|1.984650|1.937022|2.142962|2.532633|2.646291|4.335444|4.025214|7.140546|6.884191|4.263645|4.775325|4.068297|3.955131|32.628958|5.346342|7.675663|4.414301|4.219021|5.086693|6.478857|7.500183|0.178033|13.733876|7.975557|6.927747|7.974751|13.683469|36.858105|
|1.595156|1.581739|3.139535|1.759672|1.581445|1.558903|1.699703|1.930003|1.975740|3.067768|2.644162|4.763022|4.144376|2.792286|3.153870|2.997167|3.155037|25.742704|3.512517|4.844720|3.200370|3.082267|3.318449|3.654047|3.770649|0.098371|5.006010|4.432482|5.015820|7.541412|12.603148|7.570668|36.858105|
|2.226190|2.048310|3.936964|2.037233|1.790244|1.663360|1.717328|1.933420|2.141481|3.400108|2.609081|4.143073|4.249010|3.701729|5.037203|7.503359|12.655405|47.626183|4.823855|4.898991|3.128427|2.593931|2.560224|3.036690|3.035331|0.072107|3.296904|3.310708|3.236077|3.150475|3.132084|3.203896|2.827712|36.858105|
|2.365866|2.167506|4.124004|2.118667|1.868364|1.723999|1.762240|1.969047|2.192541|3.433421|2.553016|4.031233|4.028805|3.544942|4.444831|6.670723|7.657097|32.767091|3.923889|4.151104|2.664149|2.274163|2.280007|2.677785|2.754523|0.066545|2.931387|3.061260|2.984317|2.798144|2.692749|2.752796|2.409856|12.429429|36.858105|
|2.550542|2.388042|4.645253|2.405517|2.099164|1.937304|1.995119|2.254435|2.521174|3.983880|2.949834|4.609422|4.629707|4.064829|4.892798|7.581131|6.768547|29.843425|3.977630|4.225502|2.628740|2.284606|2.363242|2.826494|3.052915|0.073487|3.285781|3.613281|3.484886|3.097210|2.877458|2.954555|2.482442|7.549794|12.453008|36.858105|
|3.067601|2.855798|5.741224|2.908980|2.451491|2.224088|2.299186|2.666366|3.086847|5.122249|3.765396|5.611143|6.158781|5.952826|7.250862|12.613115|7.621032|33.656557|5.074486|5.171197|3.083297|2.652092|2.789583|3.452601|3.800000|0.088767|3.918007|4.245317|3.771444|3.243514|3.081641|3.334283|2.583878|6.289997|7.526389|12.428663|36.858105|
|17.557603|8.876771|10.244796|4.225460|3.841201|3.000598|2.654204|2.769160|3.379257|4.582904|2.777716|4.303083|3.677852|3.096048|2.689445|2.566648|2.254663|14.905593|2.393911|3.126212|2.162087|2.058089|2.109344|2.255962|2.277724|0.060360|2.017044|2.000933|1.778423|1.622921|1.628160|1.796784|1.469374|2.053911|2.190751|2.323386|2.708281|0.500000|
|17.570142|8.857458|12.923139|4.848627|4.012557|3.128726|2.862636|3.122552|3.988187|5.744038|3.378968|5.027497|4.560338|4.068965|3.435055|3.302522|2.779864|17.738229|2.908720|3.672307|2.453760|2.284237|2.370194|2.626375|2.704225|0.069990|2.388953|2.394321|2.095896|1.881491|1.874608|2.083327|1.663689|2.484395|2.696530|2.940927|3.598984|0.300707|0.500000|
|17.573042|8.857519|12.919956|4.866694|4.015317|3.134528|2.872893|3.139351|4.015888|5.786149|3.446634|5.159593|4.619282|4.006886|3.316777|3.005874|2.589256|17.460418|2.934353|3.885786|2.667925|2.533536|2.608794|2.807243|2.790102|0.073276|2.377862|2.305767|2.000561|1.821421|1.852028|2.090416|1.656338|2.272673|2.362620|2.509672|3.047380|0.300655|0.300599|0.500000|
|8.848664|17.553641|16.546242|7.044153|6.772838|4.591081|3.752221|3.790110|4.747784|5.730996|3.238377|5.054417|4.002143|3.194612|2.657127|2.530948|2.172756|14.177048|2.307914|3.019999|2.031534|1.965777|2.092996|2.265850|2.409464|0.065052|2.144512|2.192038|1.936450|1.726764|1.699912|1.868771|1.510885|1.974991|2.121412|2.356189|2.762916|0.212597|0.212124|0.173355|0.500000|
|8.845479|17.555435|16.551408|7.104995|6.790326|4.611425|3.776875|3.821835|4.797109|5.775097|3.298762|5.190105|4.042742|3.164967|2.601650|2.390166|2.078290|14.035320|2.320912|3.135682|2.148230|2.118053|2.251998|2.379203|2.470046|0.067676|2.136868|2.123942|1.860891|1.680267|1.683270|1.874160|1.505559|1.863730|1.947166|2.116697|2.489063|0.212437|0.173322|0.212084|0.300952|0.500000|
|4.687986|7.449036|12.546866|8.927804|17.761965|8.922873|5.665768|4.950718|5.615721|5.744782|3.284795|5.427166|3.812666|2.810630|2.324526|2.168346|1.887193|12.640116|2.066629|2.788409|1.885504|1.879854|2.045965|2.169557|2.347946|0.065843|2.082218|2.132374|1.886113|1.681251|1.653436|1.815568|1.470767|1.712551|1.798312|1.998992|2.306506|0.118299|0.115292|0.114973|0.228472|0.226133|0.500000|
|2.976589|3.897147|7.441290|5.657225|8.918977|17.721755|8.922522|5.633968|4.934128|4.925817|3.049504|5.439645|3.450496|2.402940|2.028315|1.894467|1.672714|11.337068|1.835093|2.509213|1.699013|1.724046|1.906154|1.997229|2.205034|0.063745|1.995878|2.070249|1.857102|1.655421|1.614336|1.751971|1.438862|1.528255|1.586284|1.767823|1.995661|0.076642|0.077462|0.077526|0.113458|0.113698|0.216063|0.500000|
|2.550557|3.128657|6.520028|4.964007|5.648805|8.937177|17.722767|8.937492|5.652079|5.632613|3.735300|7.273843|4.010414|2.615712|2.192647|2.017318|1.775944|12.151995|1.989937|2.753027|1.835929|1.886668|2.151667|2.264385|2.601811|0.077863|2.366816|2.488297|2.212122|1.944021|1.881919|2.048085|1.653227|1.604997|1.640366|1.848081|2.094795|0.064264|0.068524|0.068753|0.086852|0.087349|0.124368|0.214390|0.500000|
|2.805665|3.323747|7.605602|5.652067|4.956244|5.651464|8.898205|17.833271|8.977919|9.499378|6.835353|15.207429|6.270994|3.702472|2.943033|2.603833|2.231719|15.330586|2.618482|3.649020|2.342785|2.408834|2.876323|3.136931|3.889564|0.120285|3.401910|3.599335|3.001793|2.545324|2.468174|2.779058|2.088756|1.954358|1.967177|2.255137|2.651993|0.068219|0.077203|0.077675|0.088124|0.088859|0.107639|0.124080|0.215584|0.500000|
|5.077214|5.608662|16.246079|7.851846|5.008994|4.126277|4.315226|5.774501|9.471328|26.165209|9.350230|10.862563|10.466025|8.164344|4.996282|4.084034|3.211814|21.358777|3.980297|5.265319|3.225009|3.100724|3.572500|4.221899|4.904784|0.127441|3.851865|3.817338|3.029432|2.593329|2.596594|3.054490|2.187782|2.655380|2.701450|3.113584|4.119129|0.109474|0.145983|0.147122|0.131458|0.132338|0.118242|0.093379|0.098506|0.143467|0.500000|
|4.206603|3.908193|8.656844|4.133771|3.186942|2.786386|2.901360|3.565653|4.551175|8.972846|6.605464|8.455730|12.331785|17.496119|8.996710|5.779410|4.426190|31.116892|6.871889|8.830315|4.955669|4.355792|4.839685|6.301687|6.229189|0.141067|4.581954|4.083076|3.208037|2.854979|2.999842|3.692780|2.531413|3.345070|3.206868|3.512619|4.852810|0.095709|0.124753|0.132936|0.093600|0.096926|0.080956|0.067127|0.070928|0.096834|0.233670|0.500000|
|4.135380|4.008847|9.190510|4.494741|3.414469|2.990626|3.143589|3.930685|5.083390|10.386805|7.168209|8.887077|12.508205|17.647419|9.034450|7.080533|4.766484|29.079450|5.689821|6.507572|3.688420|3.293068|3.697471|4.780314|5.642253|0.128924|4.760923|4.811351|3.720268|3.120352|3.095881|3.660532|2.540818|3.668966|3.729469|4.512095|7.047703|0.093904|0.131075|0.118606|0.101024|0.095000|0.085527|0.071383|0.076324|0.106552|0.264327|0.302503|0.500000|
|2.321196|2.139885|4.163745|2.157598|1.874666|1.742132|1.813287|2.067541|2.301862|3.725719|3.002526|4.825653|5.030638|4.061305|4.785728|3.891536|4.104303|42.935823|6.858769|12.190533|17.809214|8.628128|5.783099|5.864695|4.122348|0.099409|3.657466|2.983411|2.631820|2.676168|3.121632|3.769582|2.958655|3.254615|2.732767|2.613669|3.004756|0.058918|0.066427|0.071757|0.054068|0.056829|0.049422|0.044190|0.046966|0.058483|0.080773|0.121413|0.093504|0.500000|
|2.106104|2.019804|3.954141|2.122061|1.871219|1.774156|1.870126|2.122670|2.297633|3.615539|2.976854|5.047854|4.652809|3.331165|3.407812|2.783145|2.765920|24.861074|4.175164|7.989636|8.808461|17.789093|8.499203|5.800416|4.023423|0.107983|3.386517|2.727942|2.398555|2.446906|2.882215|3.520359|2.776453|2.312463|2.046244|2.038314|2.322374|0.053677|0.058283|0.065214|0.050806|0.055202|0.048956|0.045147|0.048976|0.060835|0.075467|0.100098|0.078029|0.197114|0.500000|
|2.240665|2.249605|4.612136|2.581500|2.239840|2.167119|2.375888|2.800831|2.969059|4.775863|4.314717|7.760711|6.568898|4.013296|3.731172|2.932793|2.747128|22.983676|4.207982|7.995278|5.817152|8.500284|17.779801|8.813012|6.455106|0.203551|4.742966|3.613256|3.004417|2.967694|3.496003|4.600397|3.131459|2.267544|2.054044|2.146875|2.503346|0.055913|0.061856|0.068374|0.056525|0.061372|0.056853|0.054190|0.062323|0.083400|0.094172|0.115167|0.092237|0.122825|0.195044|0.500000|
|2.464855|2.557524|5.528215|3.201359|2.695106|2.634846|3.012116|3.786408|3.979703|6.826461|6.633743|11.251157|10.234509|5.707846|5.235284|4.706041|3.843784|25.193949|4.371052|5.483525|3.140413|2.982759|3.582297|4.593385|6.960260|0.170529|8.902770|17.760158|8.949036|5.647903|4.936576|5.661343|3.547250|3.176423|3.061331|3.741249|4.557121|0.060207|0.073174|0.069365|0.067995|0.064924|0.066319|0.064270|0.078202|0.118451|0.124652|0.121625|0.156684|0.077594|0.071324|0.094608|0.500000|
|1.920144|1.965435|4.022199|2.317670|2.061387|2.053440|2.295510|2.671761|2.692716|4.180861|3.594271|6.469139|5.321541|3.476915|3.625337|3.692004|3.383885|22.050194|3.313802|4.128699|2.522163|2.391607|2.716102|3.234243|4.079423|0.105588|5.642399|8.943473|17.704118|8.920101|5.643482|4.979355|4.088022|3.065762|2.932816|3.506159|3.671905|0.048342|0.056931|0.053504|0.053421|0.050571|0.052156|0.051845|0.061787|0.081949|0.079853|0.080893|0.096563|0.064613|0.059005|0.072475|0.216311|0.500000|
|1.636321|1.645206|3.288187|1.867429|1.683719|1.673916|1.841147|2.092885|2.114638|3.251127|2.775433|5.025335|4.219134|2.830520|3.118601|3.147234|3.167648|22.494216|3.135457|4.027270|2.554397|2.429649|2.680754|3.075046|3.530540|0.092106|4.931003|5.642477|8.915700|17.700141|8.913513|5.654554|6.972598|2.942312|2.640792|2.886999|2.912684|0.041757|0.047987|0.046246|0.044366|0.042987|0.043254|0.042865|0.049971|0.063421|0.063500|0.068792|0.075150|0.066157|0.060684|0.071291|0.124332|0.215438|0.500000|
|1.955586|1.934849|3.931445|2.185842|1.910479|1.858348|2.039904|2.390229|2.508280|4.080709|3.726771|6.589757|6.318445|4.014637|4.488909|3.735446|3.720639|32.996734|5.421287|8.699673|5.247814|5.163202|6.197461|7.389693|6.982186|0.171284|8.929510|5.661030|4.979964|5.671829|8.948287|17.711550|7.080140|3.017357|2.570126|2.683717|3.024552|0.049165|0.056305|0.057607|0.050222|0.051145|0.048810|0.046854|0.054142|0.072159|0.080815|0.100982|0.094061|0.120640|0.117645|0.151081|0.124285|0.107965|0.124441|0.500000|
|1.553979|1.546167|3.065450|1.725752|1.556655|1.540667|1.683244|1.906112|1.939210|2.991517|2.586241|4.726315|3.996826|2.654729|2.923266|2.711283|2.816685|23.347281|3.286380|4.748004|3.231560|3.229789|3.493770|3.680768|3.700423|0.099720|4.643282|3.970858|4.252788|5.757279|8.832426|6.905677|17.553567|2.512359|2.168821|2.228104|2.347118|0.039822|0.044650|0.045029|0.040880|0.041174|0.040200|0.039568|0.045647|0.057473|0.059027|0.067991|0.066646|0.082056|0.081904|0.093516|0.090469|0.098183|0.147304|0.202961|0.500000|
|1.597365|1.566207|3.086855|1.709885|1.534661|1.500170|1.619420|1.832025|1.898010|2.956275|2.510432|4.428540|3.988607|2.779981|3.241749|3.125441|3.421906|29.087415|3.722233|5.047748|3.392888|3.170317|3.278554|3.611620|3.563737|0.090781|4.538160|3.980181|4.359020|6.018820|8.841661|6.546141|17.532994|3.087181|2.554162|2.562755|2.640610|0.040981|0.046420|0.046208|0.041497|0.041350|0.039876|0.038512|0.043526|0.054424|0.059399|0.070592|0.070027|0.089154|0.079463|0.083896|0.090591|0.101087|0.157415|0.182586|0.302283|0.500000|
|1.491682|1.484568|2.929905|1.650191|1.496491|1.483444|1.615962|1.817290|1.843587|2.820776|2.396040|4.345280|3.667021|2.487731|2.771835|2.703819|2.842090|22.237409|2.997239|4.061560|2.712444|2.623010|2.806730|3.057817|3.210705|0.085084|4.160467|3.960391|4.736527|7.209881|8.833101|5.586100|17.572927|2.633211|2.283521|2.357785|2.400922|0.038352|0.043235|0.042728|0.039667|0.039279|0.038755|0.038233|0.043935|0.054601|0.055749|0.062781|0.064159|0.070702|0.066680|0.074712|0.090274|0.112623|0.219905|0.141898|0.301683|0.301807|0.500000|
|2.014244|1.885443|3.635316|1.913407|1.695043|1.593538|1.657511|1.861716|2.030044|3.195453|2.488372|4.025836|4.014088|3.340733|4.403807|6.046059|8.929130|42.415832|4.324985|4.566142|2.927214|2.472448|2.463081|2.902317|2.944120|0.070589|3.328178|3.396964|3.469943|3.467515|3.389315|3.324760|3.090142|17.514117|8.817288|6.586093|5.285066|0.051791|0.061752|0.056926|0.050754|0.047977|0.044896|0.040798|0.043370|0.052773|0.068069|0.083091|0.091545|0.083562|0.061501|0.061157|0.088543|0.091679|0.091671|0.085737|0.074643|0.094616|0.080976|0.500000|
|2.126646|1.937238|3.671089|1.892551|1.675668|1.555634|1.596080|1.781500|1.968825|3.092097|2.356896|3.768291|3.791971|3.281019|4.329218|5.749230|8.896266|45.292520|4.388137|4.624149|3.079458|2.539556|2.443393|2.827728|2.740472|0.065947|2.911142|2.855459|2.789689|2.773299|2.818969|2.889380|2.628443|17.542004|8.805586|5.511314|4.857885|0.055094|0.065390|0.060699|0.051760|0.049342|0.044837|0.039907|0.041521|0.049835|0.067301|0.085315|0.089201|0.091780|0.063705|0.060080|0.076017|0.073300|0.072679|0.077620|0.065773|0.080751|0.068059|0.303675|0.500000|
|2.124546|1.963259|3.695405|1.919703|1.718019|1.598065|1.630597|1.801231|1.978150|3.038632|2.257133|3.625631|3.485943|2.964101|3.570872|4.887418|5.573445|27.242410|3.254959|3.581822|2.346634|2.035768|2.037042|2.348969|2.417702|0.059420|2.595050|2.731254|2.736840|2.603774|2.481332|2.479766|2.263375|8.840202|17.548397|8.808913|5.485143|0.055348|0.066572|0.058565|0.053870|0.049363|0.046146|0.041160|0.042467|0.050054|0.065657|0.075380|0.086387|0.067010|0.051482|0.051528|0.075558|0.075930|0.069797|0.064452|0.056569|0.066647|0.060517|0.219833|0.206639|0.500000|
|2.557810|2.288109|4.287340|2.162614|1.905546|1.738412|1.756825|1.953361|2.199306|3.430542|2.499556|3.914026|3.913398|3.528227|4.317554|6.158626|6.682449|30.839263|3.807103|4.072050|2.655900|2.261125|2.241955|2.606527|2.635276|0.063985|2.710408|2.779024|2.652428|2.486333|2.431886|2.531817|2.193875|8.846658|17.519272|8.854120|6.929718|0.066142|0.081970|0.070925|0.062067|0.056844|0.051380|0.044471|0.045185|0.053616|0.076278|0.091389|0.103850|0.076559|0.056799|0.056042|0.078146|0.072103|0.064943|0.066742|0.055696|0.064464|0.057507|0.174128|0.219793|0.302983|0.500000|
|2.301183|2.200461|4.316434|2.287855|2.010787|1.885429|1.966884|2.226067|2.441095|3.840043|2.918781|4.653102|4.570861|3.809608|4.569787|6.624374|6.232899|29.089723|3.829971|4.133905|2.560185|2.247512|2.349559|2.814140|3.100179|0.074897|3.494429|3.984618|4.025673|3.550341|3.184844|3.171081|2.715765|6.965752|8.867500|17.522475|8.856773|0.058356|0.072279|0.063112|0.060404|0.054751|0.052821|0.047880|0.051079|0.062777|0.081296|0.090137|0.114629|0.070020|0.055685|0.059642|0.112443|0.114826|0.092798|0.078309|0.066582|0.077415|0.072383|0.197166|0.140336|0.210908|0.173819|0.500000|
|2.566288|2.412175|4.624008|2.396787|2.116134|1.949356|1.987540|2.216109|2.469837|3.805587|2.746350|4.323505|4.154439|3.581065|4.015774|5.541107|4.939623|24.240129|3.313970|3.665530|2.324483|2.056138|2.130044|2.500605|2.708825|0.066613|2.866560|3.177700|3.084870|2.732962|2.522827|2.577546|2.202267|5.494968|8.811283|17.547176|8.839173|0.065521|0.082891|0.068775|0.067295|0.059071|0.056402|0.049661|0.051142|0.060969|0.082543|0.087903|0.113258|0.064190|0.051499|0.054432|0.093357|0.088316|0.071776|0.065469|0.055492|0.062581|0.058740|0.138203|0.123261|0.214832|0.210516|0.303135|0.500000|
|3.575963|3.219532|6.362421|3.104573|2.600926|2.308553|2.339008|2.687065|3.180955|5.214632|3.636430|5.359253|5.746575|5.764133|6.334950|8.904291|6.093888|29.656832|4.564941|4.828946|2.959056|2.559905|2.662992|3.223950|3.459387|0.082393|3.392526|3.576857|3.163476|2.765080|2.670056|2.912394|2.286414|5.262758|6.549732|8.821081|17.491532|0.087028|0.121466|0.097385|0.086511|0.076425|0.068790|0.057511|0.058602|0.072615|0.121139|0.139739|0.199859|0.080881|0.062838|0.066669|0.107974|0.085946|0.069665|0.075137|0.058645|0.064909|0.059156|0.120749|0.122237|0.137707|0.195232|0.174339|0.220356|0.500000|
|3.076670|2.975342|6.164966|3.203624|2.672618|2.441966|2.561555|3.021082|3.494330|5.867104|4.330235|6.401374|6.925810|6.292720|6.688107|8.903131|5.812402|29.240759|4.661635|4.990967|2.945035|2.601570|2.818291|3.510124|4.100483|0.096466|4.276858|4.943692|4.275899|3.483007|3.215380|3.484430|2.629806|4.868020|5.512202|8.841183|17.541060|0.074684|0.099265|0.083955|0.080552|0.071721|0.068730|0.060294|0.064600|0.084022|0.127473|0.135229|0.223064|0.077878|0.063200|0.071295|0.157369|0.118055|0.085971|0.085795|0.066435|0.073020|0.068174|0.123088|0.108395|0.123417|0.139948|0.221222|0.207374|0.303717|0.500000|
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