Version2.0
2020-01-11T02:25:39Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
19-Oct-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE COc1ccc(cc1CSc2nc3ccccc3s2)[C@@H]4[C@@H]5C(=c6ccccc6=[NH+]5)C[C@@H](N4)C(=O)OC C63362905
RHF
6-31G(d)
(6D,7F)
COc1ccc(cc1CSc2nc3ccccc3s2)[C@@H]4[C@@H]5C(=c6ccccc6=[NH+]5)C[C@@H](N4)C(=O)OC
C01[X(C28H26N3O3S2)]
180
C1
600
COC(=O)[C@@H]1N[C@H](c2ccc(c(c2)CSc2nc3c(s2)cccc3)OC)[C@@H]2C(=c3ccccc3=[NH+]2)C1
COC(=O)[C@@H]1N[C@H](c2ccc(c(c2)CSc2nc3c(s2)cccc3)OC)[C@@H]2C(=c3ccccc3=[NH+]2)C1
COC(=O)[C@H]1CC2=C3C=CC=CC3=[NH+][C@@H]2[C@H](N1)c4ccc(OC)c(CSc5sc6ccccc6n5)c4
InChIKey=DFBXIAAUHMMEEI-RCXJIHSJSA-O
InChI=1S/C28H25N3O3S2/c1-33-23-12-11-16(13-17(23)15-35-28-31-21-9-5-6-10-24(21)36-28)25-26-19(14-22(30-25)27(32)34-2)18-7-3-4-8-20(18)29-26/h3-13,22,25-26,30H,14-15H2,1-2H3/p+1/t22-,25-,26+/m1/s1
InChI=1/C28H25N3O3S2/c1-33-23-12-11-16(13-17(23)15-35-28-31-21-9-5-6-10-24(21)36-28)25-26-19(14-22(30-25)27(32)34-2)18-7-3-4-8-20(18)29-26/h3-13,22,25-26,30H,14-15H2,1-2H3/p+1/t22-,25-,26+/m1/s1/fC28H26N3O3S2/h29H/q+1
COc1ccc(cc1CSc2nc3ccccc3s2)[C@@H]4[C@@H]5C(=c6ccccc6=[NH+]5)C[C@@H](N4)C(=O)OC
C01[X(C28H26N3O3S2)]
180
C01
600
COC(=O)[C@@H]1N[C@H](c2ccc(c(c2)CSc2nc3c(s2)cccc3)OC)[C@@H]2C(=c3ccccc3=[NH+]2)C1
COC(=O)[C@H]1CC2=C3C=CC=C[C@@H]3N[C@@H]2[C@H](N1)c1ccc(c(c1)CSc1nc2c(s1)cccc2)OC
COC(=O)[C@H]1CC2=C3C=CC=C[C@@H]3N[C@@H]2[C@H](N1)c4ccc(OC)c(CSc5sc6ccccc6n5)c4
InChIKey=DMZYDPVAYPXRKJ-UQNNCVIOSA-N
InChI=1S/C28H27N3O3S2/c1-33-23-12-11-16(13-17(23)15-35-28-31-21-9-5-6-10-24(21)36-28)25-26-19(14-22(30-25)27(32)34-2)18-7-3-4-8-20(18)29-26/h3-13,20,22,25-26,29-30H,14-15H2,1-2H3/t20-,22+,25+,26-/m0/s1
InChI=1/C28H27N3O3S2/c1-33-23-12-11-16(13-17(23)15-35-28-31-21-9-5-6-10-24(21)36-28)25-26-19(14-22(30-25)27(32)34-2)18-7-3-4-8-20(18)29-26/h3-13,20,22,25-26,29-30H,14-15H2,1-2H3/t20-,22+,25+,26-/m0/s1
3949.6541716446
-2258.220765
1-A
27931.2436
135
465
600
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
-0.11047 0.02324 0.02741 0.04019 0.04615 0.05453 0.07981 0.08237 0.08698 0.10112 0.11584 0.11848 0.12966 0.13635 0.13837 0.15276 0.15797 0.16445 0.17198 0.17539 0.17633 0.18480 0.19508 0.19629 0.19719 0.20055 0.20312 0.20680 0.21094 0.21702 0.22306 0.22950 0.23300 0.23658 0.23833 0.23887 0.24257 0.24419 0.24974 0.25355 0.26306 0.26625 0.27330 0.27504 0.27965 0.28450 0.29223 0.29639 0.30188 0.31077 0.31673 0.32855 0.33172 0.33699 0.34038 0.35624 0.37589 0.37694 0.38177 0.38354 0.39725 0.40315 0.40798 0.41233 0.41973 0.43289 0.43732 0.44182 0.45655 0.46135 0.47135 0.49034 0.49966 0.50337 0.50765 0.51407 0.51765 0.52054 0.54130 0.54821 0.55771 0.57104 0.58160 0.59760 0.59940 0.60374 0.61811 0.62224 0.62820 0.63264 0.63395 0.64118 0.64290 0.65368 0.65437 0.65727 0.66446 0.66774 0.67184 0.67298 0.67733 0.68071 0.68758 0.69146 0.69279 0.69991 0.70502 0.71122 0.71347 0.71884 0.72122 0.72347 0.72851 0.73896 0.74107 0.74632 0.74968 0.75385 0.75663 0.75770 0.76738 0.77180 0.77420 0.77578 0.78666 0.78735 0.79046 0.79910 0.80020 0.81508 0.81782 0.82366 0.83222 0.84013 0.84399 0.84595 0.85905 0.86627 0.87715 0.88094 0.88513 0.89265 0.89648 0.90132 0.90758 0.91329 0.93214 0.94043 0.94317 0.94914 0.95324 0.96056 0.97027 0.97288 0.97796 0.98000 0.98449 0.99038 0.99597 0.99922 1.00399 1.00671 1.01180 1.01426 1.02355 1.02678 1.03657 1.03889 1.04152 1.04422 1.04603 1.04945 1.05326 1.05608 1.05942 1.06153 1.06286 1.06563 1.06637 1.07141 1.08324 1.08943 1.09098 1.09204 1.09834 1.10392 1.11203 1.11624 1.11820 1.11986 1.12669 1.13032 1.13570 1.14279 1.15109 1.16316 1.16582 1.16719 1.17349 1.17941 1.19026 1.19575 1.20068 1.20628 1.21720 1.22971 1.23376 1.23994 1.24090 1.24898 1.25465 1.26016 1.26857 1.27157 1.27657 1.28035 1.28355 1.30275 1.30994 1.32139 1.32517 1.33085 1.34312 1.35785 1.35954 1.36798 1.38033 1.38257 1.39464 1.40337 1.42011 1.43787 1.44225 1.45368 1.45493 1.46600 1.47899 1.48542 1.49422 1.50791 1.52180 1.53402 1.53691 1.54065 1.54381 1.55374 1.56399 1.57780 1.58928 1.60009 1.60411 1.60599 1.61069 1.62473 1.63239 1.63345 1.63851 1.64138 1.64732 1.67184 1.67961 1.69022 1.69367 1.70087 1.70839 1.71690 1.71764 1.72342 1.74345 1.75629 1.77332 1.78850 1.79385 1.79425 1.80973 1.83282 1.84058 1.84243 1.87456 1.89381 1.91095 1.92282 1.93379 1.95519 1.96822 1.97646 1.97956 1.98651 1.99021 1.99861 2.01852 2.02092 2.02997 2.03450 2.04055 2.04973 2.05219 2.05894 2.06888 2.07502 2.07832 2.08228 2.08540 2.10127 2.11299 2.13086 2.13613 2.13638 2.14012 2.14314 2.15216 2.16890 2.17255 2.20216 2.20826 2.21850 2.22277 2.23339 2.23864 2.24317 2.24428 2.24661 2.25459 2.26977 2.27475 2.29137 2.30054 2.30954 2.31558 2.32081 2.33182 2.33587 2.34833 2.35668 2.36039 2.36767 2.37404 2.38285 2.38402 2.39042 2.40172 2.40822 2.40881 2.41412 2.41723 2.43925 2.44895 2.45557 2.46426 2.47354 2.48029 2.49230 2.49569 2.50564 2.52306 2.52733 2.53308 2.53448 2.54256 2.54447 2.56632 2.57058 2.57539 2.58643 2.59701 2.60855 2.61657 2.62842 2.64667 2.65173 2.66429 2.69550 2.70013 2.70555 2.70954 2.71724 2.73633 2.76000 2.76270 2.77805 2.78984 2.79405 2.82085 2.83164 2.83750 2.84313 2.85214 2.87811 2.88506 2.88763 2.89139 2.89802 2.92236 2.93772 2.94174 2.94361 2.96184 2.96548 2.98075 2.98824 3.00231 3.03157 3.05032 3.05536 3.06022 3.06175 3.08361 3.10005 3.10721 3.11087 3.12398 3.15893 3.17902 3.20152 3.21710 3.23610 3.25616 3.28438 3.29071 3.29732 3.30318 3.38222 3.48458 3.50171 3.52679 3.53906 3.66240 3.74959 3.75328 4.23876 4.26848 4.32259 4.33050 4.35742 4.36883 4.39916 4.40526 4.45199 4.46112 4.46336 4.47004 4.48713 4.49961 4.52106 4.53460 4.55156 4.57349 4.61034 4.61937 4.62561 4.66045 4.67132 4.68918 4.69842 4.73622 4.74657 4.77090 4.79594 4.84966 4.91653 4.97367 4.99283 5.07717 5.07963 5.15995
6.94674
12.1074 6.6068 -1.2715
13.8512
|XX|YY|ZZ|XY|XZ|YZ|
-109.2637 -150.3881 -212.8265 28.0161 -8.2520 2.6733
|XX|YY|ZZ|XY|XZ|YZ|
48.2290 7.1047 -55.3337 28.0161 -8.2520 2.6733
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
351.4626 104.4226 9.9702 55.8815 155.9104 172.6877 47.4097 -36.5599 -104.4813 6.0922
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-20158.5784 -5621.3145 -1466.5834 -317.9997 -22.9076 659.1007 181.2518 168.4788 52.6150 -5489.7427 -4668.7837 -1494.9374 -10.4396 18.4652 23.1388
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
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7.4428 10.8751 14.8970 30.2453 36.8962 41.7028 49.6653 52.6658 58.9667 82.5238 86.2426 99.8289 111.1672 120.8125 137.7151 150.3371 162.6964 188.6104 204.2292 209.8050 212.0237 234.9207 241.5098 257.9763 272.3383 277.8356 286.0262 297.5207 325.3891 338.6430 367.7155 379.7241 415.6500 425.7287 436.4797 466.0631 481.3777 482.0340 496.6177 513.5897 521.1407 542.8425 548.1014 563.8758 575.8620 583.4774 590.6641 603.8374 626.2207 644.9483 646.6201 657.9128 661.9677 670.9079 686.0805 726.3651 736.5982 754.4518 770.3282 796.8504 808.1046 817.2992 832.1444 835.6573 837.4744 856.0390 858.2369 862.1964 867.2493 892.8845 933.7813 944.2343 955.1358 956.6730 978.5148 978.6361 996.2005 1010.0093 1032.9594 1050.0095 1055.0274 1064.6091 1078.7450 1103.1131 1114.1594 1120.4167 1122.0711 1124.0871 1134.0728 1135.1797 1145.0279 1157.6703 1160.4401 1176.6058 1184.7612 1215.6694 1225.2633 1227.0666 1234.5883 1252.5258 1254.0294 1263.2278 1279.4493 1288.6826 1292.1005 1292.7667 1295.4560 1314.0102 1322.8694 1336.0867 1342.5683 1350.6798 1351.5035 1356.1931 1362.1950 1370.8482 1405.6855 1417.8056 1420.7250 1426.2445 1439.6000 1445.4064 1448.8117 1459.2508 1483.2030 1498.5730 1510.3655 1531.5748 1538.1742 1571.5065 1593.3526 1598.5644 1610.6297 1615.5045 1624.4924 1629.2313 1630.9996 1637.0760 1639.7594 1641.1460 1643.9197 1644.5083 1651.3575 1655.5945 1693.3139 1725.0781 1742.5886 1765.6752 1767.7922 1777.3903 1800.8797 1816.7983 1847.8193 2023.9118 3134.1129 3151.7909 3223.2850 3235.4425 3262.6217 3265.7472 3272.3035 3294.1522 3327.4920 3347.6898 3351.6658 3356.0792 3356.4755 3370.7431 3373.8959 3382.5937 3384.4260 3389.7403 3394.3569 3399.9201 3401.9770 3409.5930 3417.6134 3417.7991 3801.0189 3847.3731
6.5889 6.1927 7.0632 7.4635 4.9525 5.3135 5.4850 6.5532 4.4517 5.6016 4.2090 4.2906 4.6710 7.3535 2.8103 2.9676 1.4905 3.3830 4.1039 5.8818 5.6656 3.9143 4.5314 4.5082 1.3113 2.8861 5.7365 5.4025 6.6415 4.3051 3.3416 4.5097 6.4708 5.1213 11.3278 4.1392 3.7553 3.2449 4.1595 3.1931 3.7518 2.7919 8.5046 3.2370 4.9807 3.9030 4.7822 5.6560 1.2422 6.1231 4.5986 6.0092 6.0300 4.8802 4.2662 9.8550 3.8511 3.2193 6.8987 5.3905 3.1380 3.1415 4.5719 2.3682 4.1830 1.5964 1.4360 3.2301 4.3090 3.8828 6.9652 1.5489 1.5293 3.6424 2.8744 1.4154 2.1713 2.6838 2.3417 1.8275 2.4619 3.2029 1.3563 1.3742 2.8368 1.3267 1.3236 4.5820 4.2286 4.6982 3.8564 1.3952 4.9254 2.5221 5.1089 2.6712 1.8061 2.2502 2.1137 3.0451 1.7155 1.5103 2.4757 1.2396 1.2550 1.1868 1.2673 1.4718 1.4713 1.4712 1.5393 1.9481 1.9209 1.6257 1.4269 3.1612 1.8001 1.7573 1.8737 1.7166 1.6643 1.6265 2.2598 1.4878 1.6176 1.7868 1.4564 2.3085 1.9292 3.1508 1.9070 2.0509 1.4373 2.3034 2.4430 1.2940 1.2132 2.1446 1.0514 1.1433 1.0913 1.4765 1.0471 1.0645 2.5639 9.8286 5.1661 6.2991 4.8914 6.5956 5.8967 5.3927 6.2199 11.9671 1.0825 1.0843 1.0337 1.0687 1.0848 1.0287 1.0649 1.1087 1.0986 1.0915 1.1032 1.1036 1.1102 1.0879 1.1102 1.0916 1.0912 1.0906 1.0960 1.0903 1.0978 1.0981 1.0936 1.0997 1.0764 1.0821
0.0002 0.0004 0.0009 0.0040 0.0040 0.0054 0.0080 0.0107 0.0091 0.0225 0.0184 0.0252 0.0340 0.0632 0.0314 0.0395 0.0232 0.0709 0.1009 0.1525 0.1501 0.1273 0.1557 0.1768 0.0573 0.1313 0.2765 0.2818 0.4143 0.2909 0.2662 0.3831 0.6587 0.5469 1.2715 0.5297 0.5127 0.4442 0.6044 0.4962 0.6003 0.4847 1.5053 0.6064 0.9732 0.7829 0.9830 1.2151 0.2870 1.5006 1.1329 1.5325 1.5568 1.2942 1.1831 3.0635 1.2311 1.0796 2.4120 2.0167 1.2074 1.2364 1.8653 0.9744 1.7286 0.6892 0.6232 1.4147 1.9095 1.8238 3.5783 0.8136 0.8220 1.9641 1.6216 0.7987 1.2696 1.6130 1.4722 1.1871 1.6146 2.1388 0.9299 0.9852 2.0748 0.9813 0.9818 3.4112 3.2043 3.5671 2.9790 1.1016 3.9079 2.0572 4.2251 2.3258 1.5976 1.9962 1.8982 2.8146 1.5895 1.4200 2.3878 1.2129 1.2345 1.1686 1.2531 1.4973 1.5170 1.5474 1.6348 2.0939 2.0673 1.7617 1.5600 3.5002 2.0957 2.0813 2.2283 2.0573 2.0322 2.0020 2.7947 1.8666 2.0966 2.3641 1.9574 3.1905 2.6893 4.5847 2.8525 3.0879 2.1968 3.5418 3.7984 2.0237 1.9014 3.3863 1.6656 1.8143 1.7377 2.3527 1.6824 1.7190 4.3313 17.2329 9.2427 11.5704 9.0062 12.2764 11.2676 10.4875 12.5128 28.8817 6.2645 6.3463 6.3275 6.5913 6.8035 6.4641 6.7182 7.0882 7.1666 7.2072 7.3018 7.3239 7.3689 7.2829 7.4458 7.3591 7.3640 7.3832 7.4400 7.4255 7.4860 7.5216 7.5261 7.5686 9.1631 9.4374
1.7490 0.6088 0.2782 3.5010 2.1388 1.6173 0.0882 1.5518 0.1005 1.5334 0.6317 2.8973 1.0654 0.3119 0.7084 0.6724 0.6045 4.9066 0.8544 1.1658 2.1626 1.8238 1.1049 1.5115 0.8388 1.8136 1.6814 4.2021 0.3071 21.3842 1.3085 6.3564 4.3507 0.6292 2.7901 5.7197 23.6044 4.2155 13.1182 14.6627 4.3881 0.4104 1.3274 10.9911 4.8559 4.9805 15.9958 6.6062 81.7924 5.9425 19.8327 2.1675 6.8060 13.2029 15.7501 13.9271 13.3312 57.9784 6.5764 2.2753 5.3459 6.2541 3.9601 68.1593 7.3401 78.2110 72.0058 11.3160 5.0578 20.0796 0.7855 51.6821 11.7067 0.2577 1.8030 1.4202 1.6998 11.0827 22.8692 7.4727 7.6017 8.4694 1.7024 1.1510 31.6708 0.0373 0.0160 25.1392 30.3258 69.6766 43.8603 3.1665 41.5347 21.6662 30.3047 9.8942 0.2615 55.6981 35.4272 9.0788 6.1930 55.0730 22.2540 12.5731 3.3258 24.8847 4.4354 34.5698 2.0080 21.3943 9.3001 5.8554 5.1086 6.6739 3.6088 24.7455 419.0652 5.3793 89.9276 117.2413 216.6930 173.0963 171.3491 11.9730 62.5079 57.3192 32.5965 20.5891 323.2448 65.4728 49.2126 8.2583 40.9414 56.5390 26.9611 140.3238 22.5055 113.7234 7.7370 14.0601 1.2415 26.5501 6.5646 32.0361 162.6472 181.9415 11.8713 15.8753 120.8722 7.2969 3.3752 65.4236 492.8437 300.0440 30.5388 29.7205 49.8499 1.8584 0.7778 34.0382 8.7138 37.8565 5.7811 10.2437 23.4979 0.2415 16.4757 1.0800 14.5327 6.8309 3.8425 2.3510 20.1638 0.0918 17.0273 0.1149 7.2453 2.0447 55.2744 238.5379
3.8593 1.2637 6.5327 2.8523 1.4442 0.3173 2.6409 0.6508 2.6504 0.4599 1.9722 1.6418 3.1137 1.9682 3.0113 0.9888 0.1775 0.2427 1.1037 1.6074 2.6525 1.5021 1.3187 1.4827 0.1394 0.8396 1.2499 5.0090 2.1185 1.6954 1.4316 2.1772 3.3489 6.8576 2.4177 0.6441 5.6666 0.1702 3.4247 1.8406 1.2074 1.1631 9.7991 10.0202 1.0890 1.7965 2.8870 6.1691 0.6917 4.2636 0.9198 1.3639 5.1363 10.5595 4.0070 5.0156 4.3126 7.7235 13.0156 15.0007 0.9031 3.2607 19.5164 1.2434 4.7868 6.6691 0.4664 9.5081 8.5773 5.3990 4.4168 4.2634 1.5902 6.5752 3.1391 1.8161 6.1274 2.1489 5.7425 8.2891 15.3658 13.0521 0.1015 1.2950 28.6753 1.9966 0.4603 19.0899 9.5306 3.0821 41.8950 3.4053 27.2541 13.9190 2.7382 11.9626 4.6701 2.8515 15.6626 6.9398 46.1919 9.6087 9.5169 16.2634 4.5410 29.2927 4.6386 18.9581 29.8421 2.3866 21.1653 38.1285 43.6997 20.0972 11.2927 120.4164 6.5945 49.6830 53.4335 79.7070 3.8424 5.0092 16.4186 21.6580 3.7504 20.1777 55.2403 87.4784 18.9160 69.2201 11.6446 13.0188 76.9148 25.8692 35.1438 16.4149 8.5175 126.5456 20.4733 9.6920 11.9936 15.5633 23.6915 13.0722 8.8566 370.5369 66.6052 13.5023 19.1344 31.6093 37.5779 123.5021 65.0311 6.4213 45.3410 35.2325 105.7981 105.6901 78.0555 104.8690 54.5198 52.2827 50.2623 33.4939 119.4781 29.2189 49.2829 47.1098 72.4460 123.0203 60.5521 58.1047 115.7754 84.2690 253.8848 77.8579 115.8532 283.1140 70.9813 102.8230
0.7441 0.7483 0.7488 0.7476 0.7492 0.7484 0.7329 0.7481 0.7497 0.2848 0.7409 0.7490 0.6667 0.6956 0.7466 0.7499 0.6993 0.3557 0.2179 0.5915 0.4395 0.3402 0.7131 0.6554 0.6558 0.7044 0.7401 0.0398 0.7484 0.6564 0.4568 0.5765 0.6257 0.2891 0.7002 0.4995 0.6366 0.7409 0.2414 0.5712 0.6123 0.4115 0.3591 0.2869 0.3138 0.4394 0.1588 0.7093 0.3962 0.2757 0.5686 0.7497 0.7369 0.1282 0.3114 0.0659 0.3519 0.6230 0.1300 0.2453 0.6870 0.7493 0.2821 0.6468 0.7116 0.6494 0.6459 0.2133 0.0776 0.0805 0.1733 0.3751 0.4946 0.3186 0.6831 0.7480 0.2553 0.7355 0.1572 0.3616 0.4195 0.1176 0.6925 0.1763 0.1548 0.7313 0.7222 0.5267 0.1540 0.4398 0.3496 0.7486 0.2638 0.4367 0.3155 0.7483 0.4098 0.4329 0.6868 0.7245 0.2949 0.4881 0.7457 0.3823 0.1588 0.2255 0.7390 0.5367 0.3637 0.5581 0.2569 0.2665 0.1835 0.7222 0.3017 0.2682 0.5275 0.3020 0.2036 0.2156 0.7414 0.7221 0.3034 0.7154 0.5473 0.4894 0.3773 0.1888 0.2762 0.1905 0.6225 0.5751 0.2166 0.4060 0.3311 0.5788 0.6014 0.1349 0.7443 0.7500 0.6309 0.1966 0.7475 0.6866 0.2982 0.3341 0.7180 0.7015 0.3662 0.2153 0.4805 0.6863 0.4863 0.5705 0.2530 0.3161 0.0206 0.1881 0.3280 0.0035 0.0742 0.7404 0.5488 0.2281 0.5100 0.5713 0.7493 0.7403 0.6997 0.7145 0.4465 0.6295 0.3474 0.7498 0.1147 0.3412 0.2613 0.1379 0.2441 0.2980
0.8533 0.8560 0.8564 0.8556 0.8566 0.8561 0.8459 0.8559 0.8570 0.4434 0.8512 0.8565 0.8000 0.8205 0.8549 0.8571 0.8230 0.5248 0.3578 0.7433 0.6106 0.5077 0.8325 0.7918 0.7921 0.8266 0.8506 0.0765 0.8561 0.7926 0.6271 0.7314 0.7698 0.4485 0.8236 0.6662 0.7780 0.8512 0.3889 0.7271 0.7595 0.5831 0.5284 0.4459 0.4777 0.6106 0.2740 0.8299 0.5675 0.4323 0.7250 0.8569 0.8485 0.2273 0.4750 0.1236 0.5207 0.7677 0.2300 0.3940 0.8145 0.8567 0.4400 0.7855 0.8315 0.7874 0.7849 0.3516 0.1440 0.1490 0.2954 0.5455 0.6619 0.4832 0.8117 0.8559 0.4068 0.8476 0.2717 0.5311 0.5911 0.2104 0.8183 0.2997 0.2682 0.8448 0.8387 0.6900 0.2668 0.6109 0.5181 0.8562 0.4175 0.6079 0.4796 0.8560 0.5814 0.6043 0.8143 0.8402 0.4555 0.6560 0.8543 0.5532 0.2740 0.3680 0.8499 0.6985 0.5335 0.7164 0.4088 0.4208 0.3101 0.8387 0.4636 0.4229 0.6907 0.4640 0.3383 0.3547 0.8515 0.8386 0.4656 0.8341 0.7074 0.6572 0.5478 0.3176 0.4328 0.3200 0.7673 0.7302 0.3560 0.5775 0.4975 0.7332 0.7511 0.2378 0.8534 0.8571 0.7736 0.3285 0.8555 0.8142 0.4594 0.5009 0.8359 0.8246 0.5361 0.3543 0.6491 0.8140 0.6544 0.7265 0.4038 0.4804 0.0403 0.3166 0.4939 0.0069 0.1381 0.8508 0.7086 0.3715 0.6755 0.7272 0.8567 0.8508 0.8233 0.8335 0.6173 0.7727 0.5157 0.8570 0.2057 0.5088 0.4144 0.2424 0.3924 0.4591
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
6 8 6 6 6 6 6 6 6 16 6 7 6 6 6 6 6 6 16 6 1 6 1 6 6 6 6 6 6 6 7 1 6 6 1 7 6 8 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 1.00783 14.00307 12.00000 15.99491 15.99491 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
12265.1114 41021.2184 49823.7611
1.00000 -0.00047 0.00113 0.00046 0.99997 0.00824 -0.00114 -0.00824 0.99997
1
0.00706 0.00211 0.00174
0.14714 0.04400 0.03622
10.71 15.65 21.43 43.52 53.09 60.00 71.46 75.77 84.84 118.73 124.08 143.63 159.94 173.82 198.14 216.30 234.08 271.37 293.84 301.86 305.05 338.00 347.48 371.17 391.83 399.74 411.53 428.07 468.16 487.23 529.06 546.34 598.03 612.53 628.00 670.56 692.60 693.54 714.52 738.94 749.81 781.03 788.60 811.29 828.54 839.49 849.83 868.79 900.99 927.94 930.34 946.59 952.42 965.29 987.12 1045.08 1059.80 1085.49 1108.33 1146.49 1162.68 1175.91 1197.27 1202.32 1204.94 1231.65 1234.81 1240.51 1247.78 1284.66 1343.50 1358.54 1374.23 1376.44 1407.86 1408.04 1433.31 1453.18 1486.20 1510.73 1517.95 1531.74 1552.07 1587.13 1603.03 1612.03 1614.41 1617.31 1631.68 1633.27 1647.44 1665.63 1669.61 1692.87 1704.61 1749.08 1762.88 1765.48 1776.30 1802.11 1804.27 1817.50 1840.84 1854.13 1859.04 1860.00 1863.87 1890.57 1903.31 1922.33 1931.66 1943.33 1944.51 1951.26 1959.89 1972.34 2022.47 2039.91 2044.11 2052.05 2071.26 2079.62 2084.52 2099.54 2134.00 2156.11 2173.08 2203.59 2213.09 2261.05 2292.48 2299.98 2317.34 2324.35 2337.28 2344.10 2346.64 2355.39 2359.25 2361.24 2365.23 2366.08 2375.94 2382.03 2436.30 2482.00 2507.20 2540.41 2543.46 2557.27 2591.06 2613.97 2658.60 2911.96 4509.29 4534.72 4637.59 4655.08 4694.18 4698.68 4708.11 4739.55 4787.52 4816.58 4822.30 4828.65 4829.22 4849.75 4854.28 4866.80 4869.43 4877.08 4883.72 4891.73 4894.69 4905.64 4917.18 4917.45 5468.82 5535.51
0.531558
0.561351
0.562295
0.464688
-2257.689207
-2257.659414
-2257.658470
-2257.756077
3.273755D-04
MUNgauss
RevisionA2.0
retrievium
11-Jan-2020
DUDE COc1ccc(cc1CSc2nc3ccccc3s2)[C@@H]4[C@@H]5C(=c6ccccc6=[NH+]5)C[C@@H](N4)C(=O)OC C63362905
RHF
6-31G(d)
(6D,10F)
C1
516.141561
|X|Y|Z|
144.751462 76.511343 33.528428
71.876567
30
|36.858105|
|13.535184|73.516695|
|7.985174|25.329210|36.858105|
|6.717110|14.055642|13.699096|36.858105|
|4.514548|9.262116|7.907793|13.756555|36.858105|
|3.777563|8.189979|6.804050|7.905284|13.737983|36.858105|
|3.987020|9.438851|7.958448|6.928351|8.003461|13.712371|36.858105|
|5.234733|14.559889|13.607497|7.900804|6.844976|7.843552|13.780583|36.858105|
|4.550493|12.162232|7.503061|5.004156|4.439764|5.015375|7.614496|12.621796|36.858105|
|3.746646|8.884069|5.279452|4.031442|3.749195|4.233396|5.755427|7.074935|10.396821|388.023441|
|3.028089|6.707287|3.735402|3.005916|2.825045|3.134465|3.988985|4.594947|6.725601|76.798010|36.858105|
|2.577855|5.472814|3.076259|2.589166|2.485142|2.750429|3.351913|3.649540|4.741856|51.406647|15.053737|53.358707|
|2.290281|4.738421|2.614994|2.234709|2.141910|2.338665|2.782916|3.014295|3.831467|35.002307|8.696443|18.670178|36.858105|
|1.979187|3.993153|2.214947|1.943055|1.882892|2.043132|2.363319|2.498741|3.013060|26.596037|5.416202|10.517230|13.683401|36.858105|
|1.806933|3.592768|1.976325|1.747999|1.690920|1.818490|2.077878|2.196155|2.613859|21.670863|4.175677|7.025938|7.995606|13.831593|36.858105|
|1.843900|3.664173|1.992195|1.750049|1.678950|1.796631|2.060928|2.205355|2.657260|21.013854|4.066740|6.250017|6.890937|7.889391|13.627714|36.858105|
|2.081985|4.200901|2.261305|1.949130|1.850461|1.982726|2.314521|2.526908|3.153728|24.361937|4.979980|7.109955|7.848164|6.769218|7.885405|13.812964|36.858105|
|2.364103|4.898734|2.648294|2.236316|2.115395|2.290054|2.738741|3.033253|3.963634|32.368233|7.808493|11.044998|13.692921|7.907044|6.934940|8.034154|13.719511|36.858105|
|2.948316|6.406924|3.405247|2.741349|2.533697|2.747316|3.421261|4.015191|5.883529|43.650031|10.828679|10.031739|7.424069|4.880267|4.254732|4.691283|6.708038|10.889312|388.023441|
|2.916422|6.002555|4.421510|4.998493|7.492944|12.597321|7.606560|5.020392|3.814041|24.775092|2.737719|3.391667|2.147164|1.916424|1.713126|1.678230|1.822637|2.077606|17.073176|36.858105|
|2.682541|5.582048|3.993599|4.206758|5.620311|8.947562|7.344695|4.796246|3.860781|24.971579|2.832465|3.519155|2.236736|1.995004|1.783800|1.748523|1.900121|2.166168|17.730327|17.454630|0.500000|
|2.672819|5.391044|3.804454|4.228692|5.748350|7.553240|5.691612|4.209449|3.387725|24.185918|2.671302|3.405528|2.135499|1.932302|1.712208|1.650813|1.768400|2.018236|16.164675|12.245082|0.246560|36.858105|
|2.819917|5.562174|3.915071|4.573204|6.280457|7.039077|5.144149|4.074438|3.233393|23.186542|2.544474|3.241157|2.037612|1.847825|1.641726|1.584460|1.695781|1.929674|15.466965|8.838312|0.174579|17.570093|0.500000|
|2.218439|4.368895|2.949387|3.229966|4.123763|4.976265|4.089830|3.215720|2.737552|19.654100|2.292819|2.987613|1.915008|1.766464|1.581742|1.521100|1.609906|1.808996|14.141512|7.649412|0.193835|12.751921|0.247848|36.858105|
|2.039161|4.031469|2.660271|2.801048|3.387616|4.072500|3.659457|2.954823|2.625540|19.606037|2.335788|3.110560|1.991817|1.857468|1.654026|1.572672|1.648728|1.853265|14.208901|5.526100|0.156310|8.197009|0.173730|14.060573|36.858105|
|1.767621|3.451271|2.220373|2.312241|2.704391|3.135549|2.908156|2.440329|2.235847|16.750583|2.073527|2.808262|1.833399|1.740411|1.564523|1.482356|1.536119|1.704200|12.800686|3.985885|0.115687|5.073641|0.119602|7.418675|13.203669|36.858105|
|1.674359|3.274783|2.075192|2.115912|2.408526|2.774325|2.675289|2.295776|2.162223|16.620014|2.102926|2.905529|1.903750|1.830994|1.640605|1.537523|1.577409|1.747194|12.884002|3.338688|0.098085|4.101633|0.099300|5.136950|7.961277|14.204669|36.858105|
|1.774595|3.510989|2.219100|2.216878|2.487473|2.895070|2.888173|2.495316|2.391867|19.102250|2.416880|3.394476|2.188373|2.106329|1.855321|1.716088|1.756516|1.968869|14.408328|3.359559|0.099037|4.152912|0.100492|4.653322|6.884360|7.860267|13.158387|36.858105|
|2.024607|4.070826|2.613522|2.589548|2.925360|3.493061|3.534796|2.997290|2.845816|23.352909|2.838092|3.948004|2.465058|2.321812|2.009442|1.858568|1.925614|2.200412|16.395578|4.016942|0.117663|5.195786|0.122441|5.296267|7.646790|6.602158|7.704748|14.066239|36.858105|
|2.218255|4.475643|2.966221|3.026754|3.585396|4.434432|4.228625|3.397192|3.055626|23.971116|2.782679|3.726635|2.322046|2.145437|1.874012|1.764324|1.854754|2.121439|16.300036|5.537045|0.158085|8.369058|0.176665|8.444712|13.174691|7.632985|6.813016|8.075979|13.437198|36.858105|
|2.613769|5.378342|3.707737|3.817372|4.687349|6.140307|5.679013|4.316103|3.670289|28.448898|3.090241|4.005543|2.447561|2.209483|1.921113|1.825495|1.948414|2.256878|17.887715|7.517811|0.196553|13.171520|0.253060|8.301093|8.430014|5.287523|4.655168|5.259912|7.718684|14.502338|53.358707|
|2.871660|6.050764|4.193902|4.138602|4.855731|6.310832|6.465049|5.038355|4.304743|35.401142|3.614940|4.633801|2.746644|2.438515|2.089097|1.978826|2.127439|2.507541|20.140465|6.471824|0.169912|8.790782|0.206273|5.836891|5.907504|4.227766|3.946575|4.638872|6.805424|9.260012|25.966874|0.500000|
|2.083137|4.016377|2.679488|3.006463|3.835542|4.336495|3.492928|2.830613|2.410474|16.756964|1.996641|2.591131|1.691589|1.567635|1.423122|1.380953|1.461036|1.620976|12.667358|6.389252|0.160373|7.423421|0.181911|12.770260|7.325815|5.700759|4.093058|3.566399|3.791363|5.106852|6.992774|0.114373|36.858105|
|2.227518|4.323942|2.929533|3.325462|4.373778|5.045582|3.916480|3.103908|2.591300|17.206601|2.047842|2.612338|1.712668|1.571344|1.433511|1.406462|1.502512|1.665782|13.226730|7.837380|0.199106|6.576271|0.158543|7.785156|5.268434|4.252965|3.329267|3.036461|3.281681|4.256740|6.236286|0.107336|12.321916|36.858105|
|2.119587|4.160436|2.795188|3.060647|3.890356|4.682792|3.873565|3.047222|2.603919|17.227887|2.082180|2.662122|1.753287|1.609978|1.471312|1.445049|1.543337|1.707979|13.512464|7.096956|0.216439|5.776838|0.132351|6.916447|5.254351|4.400597|3.476528|3.151596|3.361167|4.266371|6.021244|0.104228|8.865733|17.417372|0.500000|
|2.678672|5.269893|3.731251|4.441908|6.521438|7.715318|5.152709|3.912924|3.079673|19.860598|2.284848|2.859345|1.851852|1.674848|1.519020|1.496085|1.615103|1.809120|14.683119|13.190214|0.250058|8.015025|0.200655|6.943756|4.770916|3.683952|3.020605|2.904043|3.280446|4.302992|7.005295|0.124515|7.800077|13.191489|0.249961|53.358707|
|2.060329|3.900532|2.576344|2.947196|3.702520|3.920259|3.158764|2.642559|2.242407|14.747918|1.790972|2.288702|1.522506|1.405510|1.296203|1.279443|1.363722|1.494416|11.809247|5.098271|0.131689|4.427849|0.116833|4.985253|3.817698|3.355369|2.731790|2.483759|2.615498|3.198023|4.601022|0.082895|7.457784|12.522774|0.252211|10.740168|36.858105|
|2.152845|4.032584|2.655082|3.083108|3.829540|3.876364|3.122069|2.666331|2.247017|14.465144|1.758789|2.229440|1.489294|1.369655|1.268439|1.260423|1.349725|1.475177|11.749224|4.653843|0.118808|3.871070|0.105082|4.023922|3.190248|2.811880|2.365360|2.201037|2.336432|2.803783|4.121734|0.076445|5.304501|7.996569|0.181269|9.634662|16.069647|73.516695|
|1.813838|3.409571|2.207082|2.473863|2.995822|3.163597|2.657940|2.268597|1.974455|13.250757|1.635469|2.115286|1.417071|1.321391|1.223309|1.203395|1.272562|1.385452|10.792439|3.996522|0.106765|3.769255|0.099851|4.518942|3.657366|3.412599|2.763704|2.440915|2.494599|2.979957|4.107357|0.073875|6.872006|8.099109|0.195440|7.283169|14.505729|15.263547|73.516695|
|1.670164|3.095897|1.968961|2.197186|2.578890|2.647433|2.275935|1.996310|1.759427|11.767493|1.471547|1.906279|1.289337|1.207493|1.126268|1.112353|1.173873|1.267770|9.834004|3.148756|0.084528|2.966435|0.080401|3.385657|2.879546|2.758169|2.321066|2.074367|2.103351|2.436685|3.359893|0.061904|4.577767|5.162469|0.132142|5.466539|8.134172|12.698787|23.694933|36.858105|
|17.670434|16.989550|5.887149|4.905158|3.621088|3.177606|3.418196|4.414026|4.204169|25.298297|3.014265|3.500446|2.322205|2.006910|1.846544|1.900338|2.155565|2.429101|21.520473|2.540656|0.066114|2.358582|0.068426|1.994373|1.859987|1.632880|1.561709|1.660318|1.880210|2.025436|3.190796|0.071486|1.873768|1.989302|0.053075|3.185320|1.850819|3.424691|2.930973|1.528649|0.500000|
|17.582818|16.425500|7.016874|6.719307|4.588953|3.735314|3.798722|4.746738|4.050007|25.578735|2.869180|3.395253|2.200372|1.922698|1.747057|1.761540|1.962725|2.227185|19.228113|2.921856|0.073404|2.756700|0.082724|2.277920|2.088597|1.804809|1.706567|1.808608|2.067736|2.273373|3.659831|0.082128|2.132591|2.242935|0.058593|3.669687|2.071761|3.825274|3.254793|1.682874|0.299998|0.500000|
|17.583092|16.423748|7.008426|6.709874|4.568137|3.722581|3.795192|4.742008|4.028523|23.088610|2.688427|3.148834|2.082573|1.816793|1.674365|1.715842|1.929698|2.161436|18.946421|2.898752|0.073899|2.598323|0.076032|2.180602|1.982745|1.724580|1.621814|1.698892|1.920602|2.119217|3.376308|0.074220|2.087069|2.268252|0.059775|3.725880|2.132570|4.026836|3.316414|1.730226|0.299928|0.298300|0.500000|
|7.484201|12.582314|8.882882|17.773427|8.976423|5.651030|4.985326|5.622566|4.070786|24.327837|2.661562|3.168377|2.041190|1.794672|1.629015|1.634562|1.810068|2.049888|17.584548|4.085891|0.096819|3.609688|0.110846|2.876833|2.507761|2.109298|1.935397|2.011087|2.310479|2.662476|4.427885|0.096337|2.746721|3.001910|0.076144|5.274061|2.757886|5.203152|4.163417|2.118202|0.146214|0.224243|0.224768|0.500000|
|3.922997|7.479429|5.645066|8.965185|17.726462|8.904109|5.666096|4.938317|3.550715|22.235883|2.448540|2.992593|1.920706|1.713518|1.550069|1.536107|1.676544|1.892476|15.768510|6.893672|0.140898|5.608341|0.181531|4.228334|3.363892|2.705518|2.372639|2.398224|2.765619|3.408134|5.858109|0.118309|4.157753|4.755440|0.111613|9.853885|4.163215|7.793510|5.880804|2.844994|0.089245|0.113698|0.113083|0.218244|0.500000|
|3.332519|7.630095|5.665330|4.978094|5.669832|8.914169|17.682785|9.008222|7.153817|41.607212|4.252405|4.915176|2.982657|2.527025|2.207566|2.178649|2.442832|2.908366|25.498306|7.083412|0.225484|5.525339|0.130079|4.171777|3.897000|3.112314|2.899744|3.177642|3.929110|4.619889|8.139118|0.187011|3.480322|3.863717|0.111053|6.477343|3.070493|5.284585|4.672208|2.239771|0.082296|0.088263|0.088255|0.108028|0.124231|0.500000|
|5.183292|14.275837|7.170201|4.718557|3.963841|4.172782|5.634700|8.881175|17.684802|55.914619|6.181095|5.981240|3.723288|2.930360|2.591263|2.689848|3.247572|4.025793|44.618581|3.240473|0.089859|2.907340|0.078720|2.402559|2.299993|1.990684|1.929989|2.114934|2.466705|2.622276|4.193899|0.098125|2.160001|2.320219|0.064388|3.717371|2.055128|3.702156|3.235564|1.643461|0.139072|0.121840|0.124471|0.111747|0.090283|0.143758|0.500000|
|3.748011|9.173695|5.699567|4.231272|3.979797|4.683908|7.050650|8.889636|17.620162|56.170533|6.472781|6.358392|3.904288|3.067676|2.687150|2.761834|3.308817|4.134761|43.794175|3.755238|0.110548|3.264383|0.084294|2.704783|2.618096|2.252579|2.186295|2.411344|2.837796|3.019461|4.809828|0.111894|2.394287|2.605463|0.074334|4.139453|2.253013|4.003338|3.535254|1.771733|0.097713|0.093154|0.096288|0.097417|0.090525|0.211501|0.300603|0.500000|
|1.905334|3.821859|2.142582|1.902639|1.860216|2.021513|2.312255|2.408106|2.830055|25.566339|4.825196|9.513907|8.910602|17.738963|8.879591|5.608201|4.899631|5.635964|28.836946|1.917047|0.055302|1.965695|0.052246|1.806836|1.921215|1.809856|1.925486|2.242904|2.466213|2.235102|3.095066|0.069668|1.592895|1.578786|0.044853|2.278258|1.407526|2.424788|2.362695|1.211706|0.053288|0.051993|0.048589|0.048864|0.047262|0.068723|0.075391|0.079191|0.500000|
|1.649176|3.242022|1.790040|1.603597|1.559768|1.671346|1.883640|1.970262|2.292411|18.833642|3.432190|5.660479|5.669491|8.961594|17.726792|8.899663|5.635398|4.984966|24.405664|1.590297|0.045927|1.600012|0.042697|1.492798|1.567731|1.497355|1.579031|1.780350|1.903805|1.763989|2.435895|0.053602|1.348006|1.350636|0.038496|1.933694|1.226222|2.129357|2.069201|1.074765|0.046740|0.044560|0.042656|0.041737|0.040021|0.055445|0.062980|0.065234|0.213934|0.500000|
|1.699516|3.335941|1.811162|1.606620|1.543574|1.642038|1.861886|1.982309|2.344755|18.090676|3.327448|4.964322|4.962241|5.635271|8.889674|17.727775|8.963574|5.687206|27.341206|1.542229|0.044583|1.514631|0.040471|1.406196|1.451095|1.376638|1.426515|1.578037|1.691967|1.610810|2.258217|0.049527|1.286754|1.311666|0.037445|1.889613|1.201703|2.108628|2.016602|1.053859|0.048774|0.045117|0.044252|0.041956|0.039483|0.054420|0.066280|0.067716|0.123698|0.215520|0.500000|
|2.072205|4.151698|2.214130|1.909766|1.803489|1.918704|2.229535|2.448262|3.036714|22.266748|4.293718|5.763240|5.597551|4.899051|5.614126|8.905217|17.732478|8.853949|43.920903|1.757884|0.050851|1.687394|0.045044|1.538637|1.563110|1.456854|1.485675|1.636508|1.786244|1.739935|2.496011|0.055260|1.409154|1.460067|0.041666|2.138156|1.334653|2.361715|2.211414|1.152710|0.060025|0.053759|0.053759|0.049508|0.045471|0.064871|0.088681|0.089093|0.106636|0.123918|0.215146|0.500000|
|1.667132|3.221225|2.061322|2.168629|2.534798|2.879227|2.634809|2.233015|2.040731|15.011701|1.874538|2.528469|1.669749|1.589700|1.443112|1.375604|1.424431|1.566936|11.768838|3.653903|0.104988|4.422858|0.107779|6.551847|8.711025|17.745247|9.023820|5.583695|4.811905|5.491479|5.832321|0.097993|5.981763|4.347328|0.124776|4.870511|3.556499|5.199069|6.737461|3.045221|0.042823|0.047250|0.045551|0.055540|0.071652|0.077286|0.051000|0.057200|0.045700|0.038480|0.035689|0.037746|0.500000|
|1.530170|2.969037|1.859319|1.892331|2.127118|2.408789|2.334762|2.038735|1.940369|14.836423|1.914278|2.661199|1.769729|1.721306|1.556916|1.458836|1.485929|1.629141|11.885795|2.840463|0.083262|3.354525|0.083375|4.102424|5.628987|9.047455|17.755669|8.767707|5.585872|4.926361|5.020098|0.089867|3.516174|2.925345|0.085134|3.588393|2.486485|3.855807|4.559039|2.198254|0.039886|0.043255|0.041292|0.048535|0.058497|0.069891|0.048627|0.054673|0.050341|0.041926|0.037816|0.038951|0.215492|0.500000|
|1.663996|3.279014|2.040378|2.016526|2.219039|2.543157|2.581527|2.285260|2.238510|18.090601|2.357501|3.379078|2.205307|2.161765|1.906183|1.744861|1.764610|1.965373|14.092010|2.859845|0.084188|3.398642|0.084488|3.686008|4.959388|5.655348|8.796336|17.722904|9.097525|5.702321|5.716275|0.108427|2.973024|2.599669|0.075040|3.409931|2.184220|3.487913|3.835520|1.868394|0.043629|0.047018|0.044149|0.051182|0.059297|0.078749|0.055502|0.062867|0.064718|0.051242|0.044634|0.045443|0.124001|0.215664|0.500000|
|2.092922|4.244211|2.693610|2.603832|2.864824|3.393249|3.580353|3.123062|3.054200|26.452562|3.230623|4.599436|2.806577|2.640649|2.238977|2.042734|2.111772|2.445627|18.041824|3.682261|0.107260|4.543643|0.110930|4.298324|5.491065|4.812494|5.517418|8.944590|17.751328|8.753640|9.241817|0.192566|3.226888|2.899538|0.082176|4.061783|2.358871|3.819897|3.968707|1.912436|0.054346|0.059311|0.054521|0.064411|0.073979|0.111069|0.073225|0.084061|0.078991|0.058665|0.051170|0.053791|0.105161|0.123115|0.216696|0.500000|
|2.100531|3.982619|2.639981|3.028978|3.845101|4.081228|3.249962|2.708491|2.294161|16.003305|1.901284|2.467606|1.613267|1.497796|1.362168|1.322338|1.397547|1.547268|12.089178|5.520717|0.131302|6.571202|0.187114|9.026948|5.861081|4.758248|3.595149|3.194822|3.402211|4.444260|6.270072|0.106059|17.548031|8.823645|0.174160|9.471883|6.941806|9.311939|11.573840|4.594884|0.052322|0.060469|0.058601|0.078473|0.120829|0.087427|0.057764|0.062395|0.042307|0.035900|0.034285|0.037492|0.138831|0.087481|0.075336|0.082193|0.500000|
|1.866495|3.579516|2.342139|2.575454|3.162425|3.540059|2.994033|2.480995|2.168852|15.190926|1.850483|2.425568|1.599275|1.495820|1.365118|1.322768|1.390592|1.531431|11.821296|4.865888|0.131380|5.473172|0.135602|8.889861|6.803008|6.249309|4.346975|3.577158|3.607541|4.590017|5.861950|0.098095|17.646097|8.729643|0.217416|7.668066|6.663016|8.419072|13.095511|4.865140|0.047152|0.052880|0.051957|0.066083|0.093751|0.084493|0.054372|0.060409|0.042320|0.036100|0.034368|0.037267|0.206000|0.106403|0.083359|0.084584|0.301171|0.500000|
|2.774153|5.425130|3.834361|4.620250|6.644076|7.285091|5.030396|3.940537|3.086509|19.191090|2.230689|2.765948|1.807021|1.628965|1.487352|1.477475|1.603401|1.787662|14.635349|9.290613|0.206353|5.809479|0.151967|5.108793|3.850893|3.124112|2.637929|2.555708|2.855253|3.579284|5.730231|0.106789|5.744910|9.376238|0.209586|25.914614|7.662465|14.582617|8.968393|4.003721|0.067072|0.076395|0.080442|0.112917|0.205679|0.126584|0.077058|0.085218|0.044891|0.038578|0.038193|0.043636|0.085118|0.065105|0.062389|0.073596|0.148536|0.127000|0.500000|
|1.654122|3.071092|1.946573|2.155022|2.506017|2.583156|2.248277|1.979673|1.753627|11.592999|1.459333|1.884403|1.280360|1.197406|1.120941|1.112121|1.176173|1.266417|9.843428|3.024913|0.082723|2.764297|0.074142|3.076917|2.655369|2.542184|2.174084|1.964598|1.996555|2.291613|3.174953|0.059079|3.971429|4.730639|0.127629|5.181581|7.214635|12.656554|16.406814|17.654468|0.042164|0.045904|0.047850|0.057627|0.075807|0.061700|0.045632|0.049416|0.033243|0.029686|0.029319|0.032199|0.076878|0.057360|0.049468|0.050814|0.107371|0.115244|0.109405|0.500000|
|1.704916|3.125695|1.981780|2.240484|2.617870|2.613743|2.228831|1.977062|1.732523|11.574085|1.441553|1.863596|1.259753|1.178708|1.099713|1.087133|1.148297|1.240151|9.643598|3.035378|0.079546|2.875547|0.080029|3.192437|2.696915|2.549645|2.164578|1.959077|2.003024|2.319698|3.243169|0.060259|4.234618|4.686736|0.114968|5.306073|7.204452|12.663594|16.403082|17.655117|0.043239|0.047972|0.049298|0.060813|0.081771|0.060056|0.045219|0.048050|0.032842|0.029145|0.028620|0.031356|0.077081|0.056828|0.049175|0.050967|0.125001|0.119557|0.109174|0.299719|0.500000|
|1.541876|2.855833|1.801417|1.987137|2.302795|2.376979|2.077882|1.834016|1.636253|11.079447|1.396784|1.822622|1.236940|1.165492|1.088975|1.072493|1.126051|1.212239|9.322292|2.812484|0.076357|2.730334|0.073863|3.176158|2.785444|2.755711|2.330137|2.053680|2.048041|2.339405|3.161856|0.058223|4.199768|4.374917|0.115455|4.674250|5.952397|9.139021|16.871062|17.684946|0.039446|0.043248|0.044102|0.053277|0.069731|0.057298|0.042507|0.045816|0.032588|0.028970|0.028276|0.030669|0.086313|0.062177|0.051627|0.051561|0.116834|0.130651|0.093178|0.298330|0.298290|0.500000|
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