Version2.1
2020-12-18T06:58:07Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
19-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[C@@H](c1nc2cc(ccc2c(=O)n1C)Cl)N(CCCCCC[NH3+])C(=O)COc3ccccc3 C34707141
RHF
6-31G(d)
(6D,7F)
C[C@@H](c1nc2cc(ccc2c(=O)n1C)Cl)N(CCCCCC[NH3+])C(=O)COc3ccccc3
C01[X(C25H32Cl1N4O3)]
189
C1
563
[NH3+]CCCCCCN([C@H](c1nc2cc(Cl)ccc2c(=O)n1C)C)C(=O)COc1ccccc1
[NH3+]CCCCCCN([C@H](c1nc2cc(Cl)ccc2c(=O)n1C)C)C(=O)COc1ccccc1
C[C@H](N(CCCCCC[NH3+])C(=O)COc1ccccc1)C2=Nc3cc(Cl)ccc3C(=O)N2C
InChIKey=AUNHIECIBNKADQ-SFHVURJKSA-O
InChI=1S/C25H31ClN4O3/c1-18(24-28-22-16-19(26)12-13-21(22)25(32)29(24)2)30(15-9-4-3-8-14-27)23(31)17-33-20-10-6-5-7-11-20/h5-7,10-13,16,18H,3-4,8-9,14-15,17,27H2,1-2H3/p+1/t18-/m0/s1
InChI=1/C25H31ClN4O3/c1-18(24-28-22-16-19(26)12-13-21(22)25(32)29(24)2)30(15-9-4-3-8-14-27)23(31)17-33-20-10-6-5-7-11-20/h5-7,10-13,16,18H,3-4,8-9,14-15,17,27H2,1-2H3/p+1/t18-/m0/s1/fC25H32ClN4O3/h27H/q+1
C[C@@H](c1nc2cc(ccc2c(=O)n1C)Cl)N(CCCCCC[NH3+])C(=O)COc3ccccc3
C01[X(C25H32Cl1N4O3)]
189
C01
563
[NH3+]CCCCCCN([C@H](c1nc2cc(Cl)ccc2c(=O)n1C)C)C(=O)COc1ccccc1
[NH3]CCCCCCN([C@H](C1=N[C]2[CH][C]([CH][CH][C]2C(=O)N1C)Cl)C)C(=O)CO[C]1[CH][CH][CH][CH][CH]1
C[C@H](N(CCCCCC[NH3])C(=O)CO[C]1[CH][CH][CH][CH][CH]1)C2=N[C]3[CH][C](Cl)[CH][CH][C]3C(=O)N2C
InChIKey=UHTYPLGAYLKXKE-SFHVURJKSA-N
InChI=1S/C25H32ClN4O3/c1-18(24-28-22-16-19(26)12-13-21(22)25(32)29(24)2)30(15-9-4-3-8-14-27)23(31)17-33-20-10-6-5-7-11-20/h5-7,10-13,16,18H,3-4,8-9,14-15,17H2,1-2,27H3/t18-/m0/s1
InChI=1/C25H32ClN4O3/c1-18(24-28-22-16-19(26)12-13-21(22)25(32)29(24)2)30(15-9-4-3-8-14-27)23(31)17-33-20-10-6-5-7-11-20/h5-7,10-13,16,18H,3-4,8-9,14-15,17H2,1-2,27H3/t18-/m0/s1
3435.8838391386
-1867.016409
1-A
23920.4720
125
438
563
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
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9.29833
8.1417 36.6970 -2.3781
37.6645
|XX|YY|ZZ|XY|XZ|YZ|
-188.3621 60.1105 -197.1588 54.6256 -10.6001 -12.5537
|XX|YY|ZZ|XY|XZ|YZ|
-79.8920 168.5806 -88.6886 54.6256 -10.6001 -12.5537
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
181.7492 2273.9013 -1.8812 418.2275 49.8399 -66.9906 4.8312 50.2600 -68.8358 -11.5349
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-18813.8125 7346.5847 -1781.2367 36.5101 15.7271 3035.7113 -946.4475 -26.4317 -61.9691 -4378.0512 -3506.7608 -1800.9424 1.1692 -169.2405 145.7203
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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
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5.3001 10.4381 15.3570 22.8979 26.3075 36.0411 44.1801 58.5681 62.4339 66.3915 82.1871 94.5527 107.0454 109.8576 117.8658 136.5022 139.2548 143.8287 152.6013 161.3912 177.0318 207.5697 226.0574 238.2600 246.4153 248.9497 259.1335 280.4110 290.7400 310.5390 313.8050 319.6698 324.0818 331.1316 363.2597 392.4494 414.8711 439.3607 456.8723 461.9929 479.5783 507.2499 510.3385 537.5645 539.7835 568.3448 578.5158 582.9984 613.2183 632.0949 664.2322 675.9227 683.8491 717.3989 735.3190 769.4733 769.9000 778.2912 785.6758 793.1099 804.1225 841.4895 850.1458 850.8003 865.9994 892.6094 921.6046 929.6044 929.9808 944.6801 948.8171 961.0064 1002.0336 1002.8234 1006.1976 1011.0474 1021.1060 1036.7580 1073.6676 1084.3884 1093.5882 1101.9018 1109.3910 1111.6591 1119.6358 1121.2522 1125.2613 1126.9257 1132.6333 1144.2029 1145.3493 1181.6619 1187.2475 1193.8302 1212.4071 1218.6617 1220.8410 1238.6341 1241.3723 1251.0364 1262.2620 1277.1452 1285.9825 1296.6904 1327.8093 1335.2847 1339.9125 1362.9754 1376.8059 1379.3705 1397.0195 1416.4071 1417.6842 1425.8396 1432.9963 1438.9791 1448.8016 1459.0530 1464.4366 1470.4825 1475.4439 1478.0636 1496.1378 1519.4890 1552.0373 1554.3200 1562.1234 1566.6352 1569.0579 1580.5129 1586.5410 1607.6627 1612.6262 1625.6343 1633.4258 1635.0715 1635.8899 1641.2495 1643.7413 1646.6183 1650.9095 1652.7462 1653.9722 1657.9586 1666.5323 1671.0264 1678.8683 1681.9017 1766.1483 1789.4647 1805.6752 1810.2598 1828.5864 1828.6510 1834.4459 1956.5438 1967.0839 3189.8571 3198.1270 3199.0507 3205.8478 3216.2270 3225.1271 3228.2135 3233.1551 3242.5611 3255.8129 3259.9622 3271.8738 3282.5134 3285.4941 3290.3137 3326.7109 3330.3521 3350.5052 3358.2070 3360.1998 3372.4977 3382.5036 3387.9479 3395.4160 3401.8563 3405.1483 3407.7422 3415.4803 3420.6513 3626.0380 3729.2624 3730.1811
6.7453 4.9939 7.5219 3.4973 5.3066 2.4567 2.6214 5.5595 4.1385 4.3736 4.8794 4.6614 3.6529 4.5052 2.3013 3.1166 1.3081 4.0403 2.8399 2.3119 3.5747 2.5512 3.2617 4.6637 1.1258 4.8462 4.8681 4.3860 4.0917 4.0138 6.5085 2.4524 1.8074 4.8918 3.3035 3.6510 4.7258 3.5071 4.6734 3.0103 3.9657 3.6872 3.7340 6.0321 3.9312 2.9716 4.9368 4.2519 7.3154 7.2117 3.4573 6.4036 5.1353 5.7466 4.9861 3.1948 2.6403 4.5770 1.0858 6.0665 1.1223 2.8828 1.4893 1.5674 3.4889 3.6534 1.7475 2.1590 1.5600 2.3533 1.6405 4.2775 2.4891 1.6136 1.4672 2.3921 2.3439 1.7058 3.6998 5.8974 1.3473 2.8170 2.4229 1.3790 1.3436 1.3135 2.3315 2.2116 2.2905 2.2617 2.5341 2.1131 1.6408 2.0471 2.1636 2.2007 2.0638 2.2339 2.5915 1.3163 2.4105 2.5006 2.0994 1.1822 4.0643 1.6771 1.9193 2.8605 2.6265 1.3687 1.6645 1.8336 1.1073 3.5420 3.9243 1.5564 1.2962 1.0455 2.0790 1.1368 1.1525 1.3545 1.2672 1.3297 1.3365 1.3747 1.7493 1.5105 1.4411 1.5305 3.5869 1.2534 1.8058 2.1719 1.0576 1.0830 1.0916 1.1047 1.3358 1.1409 1.1517 1.4507 1.1399 1.1033 1.0548 1.3245 1.5636 1.1804 8.5030 5.5976 6.3202 5.3284 1.0442 1.0424 9.9863 12.0043 12.2713 1.0606 1.0663 1.0608 1.0600 1.0976 1.0739 1.0463 1.0996 1.0747 1.1059 1.0465 1.0924 1.0966 1.0601 1.1037 1.0986 1.0973 1.1137 1.0933 1.0874 1.0908 1.0858 1.0936 1.0952 1.0970 1.0907 1.1045 1.0938 1.0970 1.0325 1.0952 1.0952
0.0001 0.0003 0.0010 0.0011 0.0022 0.0019 0.0030 0.0112 0.0095 0.0114 0.0194 0.0246 0.0247 0.0320 0.0188 0.0342 0.0149 0.0492 0.0390 0.0355 0.0660 0.0648 0.0982 0.1560 0.0403 0.1770 0.1926 0.2032 0.2038 0.2281 0.3776 0.1477 0.1118 0.3160 0.2568 0.3313 0.4792 0.3989 0.5747 0.3786 0.5374 0.5590 0.5730 1.0270 0.6749 0.5655 0.9735 0.8515 1.6208 1.6977 0.8987 1.7237 1.4149 1.7426 1.5884 1.1145 0.9221 1.6335 0.3949 2.2483 0.4276 1.2027 0.6342 0.6685 1.5416 1.7150 0.8745 1.0993 0.7949 1.2374 0.8702 2.3275 1.4725 0.9561 0.8752 1.4407 1.4399 1.0803 2.5129 4.0858 0.9494 2.0152 1.7569 1.0040 0.9924 0.9729 1.7394 1.6548 1.7313 1.7446 1.9586 1.7385 1.3627 1.7190 1.8738 1.9256 1.8124 2.0193 2.3529 1.2138 2.2629 2.4031 2.0456 1.1711 4.2219 1.7618 2.0302 3.1309 2.9334 1.5343 1.9140 2.1674 1.3112 4.2427 4.7480 1.8989 1.6030 1.3114 2.6269 1.4483 1.4782 1.7435 1.6713 1.8088 1.8969 1.9568 2.5151 2.1842 2.0904 2.2525 5.3196 1.9087 2.7669 3.3817 1.6626 1.7060 1.7212 1.7533 2.1264 1.8226 1.8495 2.3347 1.8372 1.7869 1.7261 2.1790 2.5966 1.9673 15.6271 10.5609 12.1412 10.2879 2.0572 2.0538 19.8000 27.0749 27.9761 6.3585 6.4255 6.3963 6.4186 6.6897 6.5813 6.4241 6.7726 6.6573 6.9071 6.5528 6.8900 6.9614 6.7422 7.0401 7.1636 7.1705 7.3664 7.2644 7.2341 7.3100 7.3195 7.3960 7.4390 7.4798 7.4510 7.5571 7.5179 7.5626 7.9982 8.9738 8.9788
4.4441 12.0024 1.7141 1.9705 2.8410 1.5694 1.1682 1.1354 3.2184 4.3013 0.8595 1.7132 9.8167 9.5819 0.1709 1.1836 1.3755 6.1300 0.3640 0.6429 2.3793 2.4538 3.8588 1.2327 0.0110 0.4992 1.1395 4.0826 1.6326 8.6800 1.5206 0.6213 0.0953 4.3371 3.8820 0.9916 10.1032 2.0799 17.9648 0.1004 5.5733 2.4554 3.8526 7.3895 3.3921 4.6374 11.5582 2.0743 2.5024 9.8974 15.0774 0.5443 5.7458 6.7510 13.5699 11.1280 10.1626 8.0101 5.9865 17.1161 1.8042 14.9909 26.3935 62.5304 12.8954 41.4989 9.9900 17.5250 12.1972 19.7005 12.8158 18.8096 32.3167 8.8043 12.0379 76.1565 6.1230 9.1324 3.1756 1.7867 0.0912 1.6194 8.5601 1.7773 0.2374 0.7480 18.1088 12.3386 0.6631 11.6391 21.0811 26.4790 7.0036 72.5632 58.1949 6.1420 15.6653 52.0735 169.9990 13.5953 28.8195 83.9802 56.8345 4.0546 28.6191 65.8298 15.4086 41.5589 5.6740 9.6523 230.5611 1.8145 32.5989 425.4987 83.4245 21.8290 1.0079 7.2797 81.9335 3.1582 4.9848 7.1946 6.4240 6.2792 5.1996 4.7117 178.6485 7.3757 9.7464 19.3144 54.8330 10.1882 71.7080 3.1210 3.0180 0.9255 4.5670 24.8778 61.8712 5.6268 25.0766 62.1513 20.3652 7.6556 5.2950 113.3090 45.0036 203.9215 77.3649 29.5856 224.4444 101.9201 49.5729 62.2124 464.1585 507.4665 398.5987 8.5114 28.8173 2.0976 39.8967 2.2873 19.2687 23.5346 7.3677 34.1196 41.2155 30.6519 44.3702 55.1601 4.3333 27.7926 8.7930 22.9385 3.6586 17.6530 6.0584 10.9044 5.8320 44.2110 17.5016 3.1534 0.2446 0.6668 1.0293 1.2108 77.7178 126.0284 113.1764
1.2608 1.9998 4.0264 5.2087 6.2724 0.4235 1.2633 0.1800 0.6984 2.5298 0.4685 0.4145 0.9544 0.5510 0.8428 0.5852 0.3952 1.3873 0.1598 0.4022 0.5943 0.9345 0.6083 1.3590 0.0200 0.2940 3.6279 2.1104 1.9372 1.7928 6.3705 0.6242 0.3568 0.4258 1.4642 1.7666 2.0169 1.1096 0.8507 0.1981 0.5127 0.7538 1.0087 1.2687 0.3599 0.5788 2.4846 0.7317 0.7141 2.7062 1.1086 5.4419 0.1728 1.0330 3.7744 1.8973 1.1103 5.5725 1.0858 13.5594 0.2688 0.6785 0.2626 0.2525 1.8089 1.1264 5.5638 4.9567 6.7060 6.9975 1.4557 14.5731 3.8355 0.6741 2.5350 9.6506 2.2554 0.5884 3.2084 29.3891 0.4296 4.8707 1.6121 0.9821 0.2931 0.4822 2.1039 5.5651 13.7378 6.2240 12.9004 6.0608 0.4745 7.4074 1.9063 19.6419 4.6164 8.8173 4.9219 1.8000 3.9339 4.7184 6.1398 5.7972 30.8321 1.2475 2.8797 1.7682 26.5425 1.1856 1.9605 23.7607 9.3957 20.3275 74.3265 2.7215 1.1568 55.1346 22.0656 1.0309 2.6018 4.0718 4.6714 2.5897 4.1021 0.8503 16.6137 0.9802 1.3062 2.1741 10.0568 5.2121 4.3723 4.3299 20.0435 18.7198 9.4138 21.0306 5.3186 1.3023 11.7495 19.7493 6.9647 9.4515 15.9155 2.3400 1.5433 0.4684 124.2593 14.5227 48.0574 25.8429 6.7036 7.2293 151.4183 22.1777 17.9692 32.3261 60.4133 93.7396 1.6851 111.6624 25.1842 135.5596 47.4294 72.5148 6.6671 112.3842 58.3353 38.0619 62.9705 78.4189 49.4685 41.0921 35.0416 81.8589 46.8424 110.5507 32.7668 54.1401 114.4450 199.3020 51.6121 43.7258 42.2489 148.9004 70.7601 55.9424 28.8091
0.7498 0.7499 0.7498 0.7490 0.7413 0.7390 0.7392 0.5620 0.7249 0.7490 0.7116 0.7468 0.7268 0.7219 0.7457 0.5683 0.6932 0.4364 0.4356 0.1907 0.3901 0.0959 0.3598 0.2514 0.7430 0.2436 0.7189 0.3423 0.7342 0.5876 0.2424 0.2196 0.2546 0.7489 0.7370 0.0916 0.6188 0.1015 0.1703 0.7308 0.6219 0.6900 0.7303 0.1924 0.7499 0.7207 0.6787 0.7500 0.6451 0.1008 0.5898 0.7431 0.7482 0.2343 0.6426 0.1627 0.2816 0.3349 0.5065 0.1549 0.2028 0.7463 0.5410 0.6481 0.6324 0.4811 0.1152 0.1849 0.5390 0.1440 0.7423 0.1383 0.4882 0.6555 0.7150 0.4379 0.5990 0.6349 0.5312 0.1328 0.2816 0.7445 0.4129 0.7004 0.7339 0.6032 0.3183 0.1662 0.7496 0.2572 0.2038 0.2319 0.4955 0.1682 0.7466 0.4420 0.5490 0.1020 0.5736 0.6956 0.4506 0.3769 0.4585 0.6997 0.3270 0.5995 0.4732 0.5998 0.1637 0.2368 0.2896 0.2183 0.7476 0.1576 0.1729 0.2898 0.7432 0.7489 0.3107 0.3600 0.5111 0.3388 0.5307 0.5204 0.7484 0.2454 0.6562 0.6148 0.4248 0.6812 0.6773 0.5507 0.6720 0.4872 0.7464 0.6479 0.7499 0.5862 0.2516 0.4180 0.5750 0.6214 0.2297 0.3312 0.7067 0.6194 0.4664 0.6865 0.3950 0.7350 0.7255 0.5963 0.7441 0.7476 0.2206 0.1731 0.3746 0.0869 0.0571 0.0979 0.0520 0.5806 0.5772 0.0583 0.3884 0.2118 0.6449 0.0706 0.1465 0.6886 0.0748 0.7424 0.7079 0.2495 0.7500 0.4693 0.6673 0.7442 0.0748 0.4979 0.1523 0.1191 0.6020 0.7496 0.3414 0.1874 0.0159 0.6669 0.7395
0.8570 0.8571 0.8570 0.8565 0.8514 0.8499 0.8501 0.7196 0.8405 0.8565 0.8315 0.8550 0.8418 0.8385 0.8543 0.7247 0.8188 0.6077 0.6069 0.3203 0.5612 0.1750 0.5292 0.4018 0.8525 0.3917 0.8365 0.5101 0.8467 0.7402 0.3902 0.3601 0.4059 0.8564 0.8486 0.1678 0.7646 0.1843 0.2910 0.8445 0.7669 0.8165 0.8442 0.3228 0.8571 0.8377 0.8086 0.8571 0.7842 0.1831 0.7420 0.8526 0.8560 0.3796 0.7824 0.2798 0.4394 0.5017 0.6724 0.2682 0.3372 0.8548 0.7022 0.7865 0.7748 0.6497 0.2066 0.3121 0.7005 0.2518 0.8521 0.2430 0.6561 0.7919 0.8338 0.6091 0.7492 0.7767 0.6938 0.2345 0.4394 0.8535 0.5845 0.8238 0.8465 0.7525 0.4829 0.2850 0.8569 0.4091 0.3386 0.3765 0.6627 0.2880 0.8549 0.6130 0.7088 0.1852 0.7290 0.8205 0.6213 0.5475 0.6288 0.8233 0.4928 0.7496 0.6424 0.7499 0.2814 0.3829 0.4492 0.3584 0.8555 0.2723 0.2949 0.4494 0.8527 0.8564 0.4741 0.5294 0.6765 0.5061 0.6934 0.6845 0.8561 0.3941 0.7924 0.7615 0.5963 0.8104 0.8076 0.7103 0.8038 0.6552 0.8548 0.7864 0.8571 0.7391 0.4020 0.5896 0.7301 0.7665 0.3735 0.4975 0.8282 0.7650 0.6361 0.8141 0.5663 0.8472 0.8409 0.7471 0.8533 0.8556 0.3615 0.2951 0.5450 0.1599 0.1080 0.1783 0.0989 0.7346 0.7319 0.1101 0.5595 0.3496 0.7841 0.1319 0.2555 0.8156 0.1392 0.8522 0.8290 0.3993 0.8571 0.6388 0.8004 0.8534 0.1392 0.6648 0.2644 0.2129 0.7516 0.8569 0.5091 0.3157 0.0313 0.8002 0.8503
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
6 6 1 6 7 6 6 6 6 6 6 6 8 7 6 17 7 6 6 6 6 6 6 7 1 1 1 6 8 6 8 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
12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 34.96885 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 12.00000 15.99491 12.00000 15.99491 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
16045.2775 30132.6921 41912.4869
0.99983 0.01790 -0.00511 -0.01789 0.99984 0.00050 0.00512 -0.00041 0.99999
1
0.00540 0.00287 0.00207
0.11248 0.05989 0.04306
7.63 15.02 22.10 32.94 37.85 51.86 63.57 84.27 89.83 95.52 118.25 136.04 154.01 158.06 169.58 196.40 200.36 206.94 219.56 232.21 254.71 298.65 325.25 342.80 354.54 358.18 372.84 403.45 418.31 446.80 451.50 459.93 466.28 476.42 522.65 564.65 596.91 632.14 657.34 664.70 690.01 729.82 734.26 773.44 776.63 817.72 832.36 838.80 882.28 909.44 955.68 972.50 983.91 1032.18 1057.96 1107.10 1107.71 1119.79 1130.41 1141.11 1156.95 1210.72 1223.17 1224.11 1245.98 1284.27 1325.98 1337.49 1338.03 1359.18 1365.14 1382.67 1441.70 1442.84 1447.69 1454.67 1469.14 1491.66 1544.77 1560.19 1573.43 1585.39 1596.17 1599.43 1610.91 1613.23 1619.00 1621.39 1629.61 1646.25 1647.90 1700.15 1708.18 1717.66 1744.38 1753.38 1756.52 1782.12 1786.06 1799.96 1816.11 1837.53 1850.24 1865.65 1910.42 1921.18 1927.84 1961.02 1980.92 1984.61 2010.00 2037.89 2039.73 2051.47 2061.76 2070.37 2084.50 2099.25 2107.00 2115.70 2122.83 2126.60 2152.61 2186.21 2233.04 2236.32 2247.55 2254.04 2257.52 2274.01 2282.68 2313.07 2320.21 2338.93 2350.14 2352.50 2353.68 2361.39 2364.98 2369.12 2375.29 2377.93 2379.70 2385.43 2397.77 2404.23 2415.52 2419.88 2541.09 2574.64 2597.96 2604.56 2630.93 2631.02 2639.36 2815.03 2830.20 4589.49 4601.39 4602.72 4612.50 4627.43 4640.24 4644.68 4651.79 4665.32 4684.39 4690.36 4707.50 4722.80 4727.09 4734.03 4786.39 4791.63 4820.63 4831.71 4834.58 4852.27 4866.67 4874.50 4885.25 4894.51 4899.25 4902.98 4914.11 4921.55 5217.06 5365.58 5366.90
0.590498
0.621616
0.622560
0.520796
-1866.425911
-1866.394793
-1866.393849
-1866.495613
3.413181D-04
MUNgauss
RevisionA2.0
retrievium
18-Dec-2020
DUDE C[C@@H](c1nc2cc(ccc2c(=O)n1C)Cl)N(CCCCCC[NH3+])C(=O)COc3ccccc3 C34707141
RHF
6-31G(d)
(6D,10F)
C1
471.216294
|X|Y|Z|
121.464104 88.334948 36.918830
73.441715
21
|36.858105|
|12.471929|36.858105|
|9.040749|17.748887|0.500000|
|7.526900|12.446282|0.247594|36.858105|
|6.832721|7.946614|0.164171|14.961366|53.358707|
|4.605919|5.167704|0.120457|8.324467|18.767212|36.858105|
|3.874400|3.980126|0.094621|5.363417|10.836740|13.617414|36.858105|
|3.047543|3.160751|0.078218|4.076270|7.124262|7.985245|13.899521|36.858105|
|2.761500|2.969380|0.075503|3.866150|6.216589|6.829188|7.865671|13.626519|36.858105|
|2.990293|3.369356|0.086622|4.619544|7.026675|7.884250|6.838259|7.991101|13.886453|36.858105|
|3.787187|4.474162|0.111935|6.984709|10.730666|13.747082|7.915401|6.935698|7.937689|13.633312|36.858105|
|3.893546|5.010676|0.132766|7.884447|9.185803|7.755663|5.090765|4.523517|5.090911|7.665311|13.005629|36.858105|
|3.204258|3.998260|0.111109|5.427496|6.451332|5.341814|4.009550|3.823284|4.520342|6.695102|8.106012|15.910851|73.516695|
|5.099261|7.626129|0.202933|13.847024|11.065803|7.001981|4.624743|3.847617|3.961549|5.143237|7.906363|13.641435|14.941283|53.358707|
|4.465196|6.591299|0.214747|7.647388|7.046845|4.547471|3.409497|2.980233|3.105426|3.872422|5.074374|7.817136|12.560914|17.644740|36.858105|
|2.552142|2.551595|0.063938|3.057401|5.105063|4.775518|7.084017|10.947861|7.038688|4.788349|4.245882|3.200934|5.057415|3.900129|2.351104|448.794386|
|7.578791|12.929222|0.260001|7.741225|8.085720|4.317712|3.496613|2.858836|2.701910|3.025481|3.851936|4.275161|6.350031|8.079885|5.592507|18.980473|53.358707|
|6.005222|7.509690|0.156504|6.268271|7.913463|4.392404|3.734249|3.026596|2.787966|3.028242|3.767114|3.878635|5.771295|6.597673|4.258985|20.365733|17.766063|36.858105|
|5.522440|5.522887|0.123546|4.512378|6.122339|3.554486|3.248191|2.676340|2.420131|2.537914|3.024745|3.020025|4.623151|4.890313|3.260394|18.891041|10.261040|12.407978|36.858105|
|4.025061|4.000123|0.093138|3.649510|5.233726|3.268402|3.151153|2.656160|2.375012|2.423966|2.792830|2.696540|4.188248|4.132673|2.727859|19.353458|6.714867|7.516742|12.443970|36.858105|
|3.445497|3.241114|0.078306|2.935885|4.212717|2.696763|2.673036|2.306165|2.061769|2.073147|2.333437|2.248887|3.553786|3.395017|2.287584|17.409939|5.115964|4.878954|7.489907|12.443957|36.858105|
|2.765010|2.647719|0.065107|2.503092|3.636597|2.430052|2.476004|2.196444|1.965144|1.942922|2.132147|2.027897|3.244972|2.974434|2.003138|17.075129|4.063925|3.750639|4.870024|7.483808|12.418005|36.858105|
|2.426643|2.282653|0.057261|2.145860|3.093647|2.085059|2.135603|1.922659|1.730829|1.704580|1.850107|1.767827|2.858564|2.580452|1.761283|15.206817|3.417046|2.982050|3.761887|4.895928|7.557433|12.514031|36.858105|
|2.072390|1.977439|0.050068|1.900086|2.746853|1.896589|1.966413|1.808208|1.636455|1.596657|1.703878|1.619324|2.642911|2.324186|1.588089|14.578248|2.924785|2.514401|2.990182|3.777373|4.929132|7.626807|12.538125|53.358707|
|1.925336|1.827504|0.046667|1.751322|2.519896|1.743755|1.806770|1.670965|1.518920|1.481931|1.575318|1.502285|2.463570|2.153415|1.480739|13.537435|2.678058|2.256983|2.659032|3.221095|4.119602|5.620162|8.999365|25.638334|0.500000|
|1.983370|1.923803|0.048886|1.854661|2.661186|1.846148|1.901487|1.759230|1.606405|1.573527|1.674385|1.599276|2.622992|2.289312|1.571802|14.111125|2.875543|2.477732|2.900138|3.677916|4.587497|6.994742|9.031637|25.646005|0.324673|0.500000|
|2.068730|1.971705|0.049714|1.921584|2.812966|1.962538|2.065008|1.907491|1.712685|1.654305|1.754993|1.649273|2.686112|2.347984|1.589649|15.592253|2.884556|2.486832|2.907007|3.683826|4.592957|6.996133|9.032997|25.644478|0.324671|0.325160|0.500000|
|5.563799|7.846601|0.221193|5.363827|5.777282|3.369833|2.815029|2.397587|2.316987|2.592839|3.171456|3.621012|5.702554|6.547631|5.248041|16.288141|18.882965|7.661289|5.822544|4.107440|3.330564|2.691977|2.321143|2.722295|0.051353|0.055077|0.054159|36.858105|
|5.278263|7.044583|0.243216|4.861016|5.185310|3.085674|2.585685|2.230815|2.178558|2.448055|2.964331|3.452613|5.563652|6.232361|5.444255|15.228105|11.506058|5.322004|4.449808|3.327822|2.839325|2.344534|2.075298|2.458480|0.046882|0.049589|0.048946|15.957768|73.516695|
|3.993493|4.988099|0.135709|4.017692|4.661080|2.879192|2.487795|2.171605|2.110807|2.330103|2.752164|3.071895|4.992219|5.137819|4.056355|15.052001|10.498135|6.636282|5.493917|4.206116|3.416062|2.802534|2.401064|2.827363|0.053137|0.058121|0.055649|12.456257|14.275584|36.858105|
|3.368528|3.982658|0.114839|3.264817|3.834035|2.427335|2.130009|1.892606|1.855094|2.038065|2.356820|2.637722|4.404649|4.302799|3.529648|13.311071|7.182663|4.535082|4.134834|3.348678|2.908367|2.444877|2.165654|2.576928|0.049065|0.053071|0.050414|8.083026|13.049649|13.788556|73.516695|
|2.745864|3.139107|0.089051|2.706355|3.274324|2.130548|1.905432|1.720256|1.693078|1.842125|2.084757|2.299215|3.901280|3.613701|2.914173|12.271595|5.396241|3.699505|3.502258|3.033420|2.704969|2.341637|2.096994|2.527893|0.048297|0.052665|0.049146|5.223139|8.593366|8.050676|24.989917|36.858105|
|2.420842|2.694637|0.077917|2.343314|2.855642|1.878703|1.694905|1.544531|1.525807|1.653209|1.849248|2.035552|3.496667|3.157295|2.570135|11.119266|4.373902|2.967418|2.873300|2.531024|2.333690|2.052859|1.883989|2.293370|0.044316|0.047676|0.044539|4.090395|7.280025|5.287426|14.594567|13.680346|36.858105|
|2.074742|2.274360|0.065028|2.029861|2.516665|1.682838|1.537409|1.416279|1.402520|1.508154|1.662911|1.810281|3.135378|2.747664|2.204306|10.303785|3.615496|2.532507|2.484179|2.268800|2.128461|1.917998|1.780674|2.198158|0.042688|0.046040|0.042580|3.201544|5.630725|4.002354|9.424418|7.946633|13.831282|36.858105|
|1.971331|2.162074|0.060727|1.964578|2.464675|1.663081|1.529963|1.416201|1.402368|1.500706|1.643634|1.772559|3.070869|2.657506|2.095197|10.349653|3.463337|2.509022|2.466262|2.318191|2.172141|1.989968|1.838857|2.289803|0.044314|0.048482|0.044258|2.973343|5.053615|3.795254|8.195059|6.850994|7.917310|13.685607|36.858105|
|2.135594|2.372624|0.065600|2.163923|2.718274|1.829566|1.678719|1.547221|1.528212|1.637110|1.801798|1.938220|3.333681|2.912744|2.269947|11.253605|3.909144|2.905262|2.829110|2.682971|2.459781|2.247215|2.033516|2.520718|0.048253|0.053698|0.048722|3.335035|5.442008|4.515651|9.225344|7.947593|6.891471|7.977388|13.822020|36.858105|
|2.524930|2.870427|0.079090|2.563639|3.169326|2.094927|1.894526|1.722666|1.695221|1.831451|2.050910|2.227831|3.785889|3.423802|2.681732|12.365083|4.945190|3.641020|3.463991|3.162878|2.802010|2.480103|2.196420|2.672539|0.050728|0.056458|0.051825|4.398052|6.902441|6.734556|13.954798|13.761431|7.919701|6.872882|7.900479|13.680519|36.858105|
|17.643522|8.728503|0.174705|6.822505|10.074614|4.931832|4.347984|3.313693|2.898151|3.052639|3.827974|3.712562|5.400434|6.256319|3.857621|22.496185|9.051191|6.347569|6.258776|4.659910|3.952889|3.129816|2.704775|3.111883|0.058538|0.060227|0.063892|4.777194|7.665904|3.703806|5.491365|2.584500|2.268464|1.972629|1.901986|2.076847|2.437194|0.500000|
|17.575136|8.858524|0.219030|6.850138|8.712072|4.570595|3.874067|3.078747|2.801604|3.031714|3.808670|3.895059|5.735580|6.742856|4.346647|20.693736|7.556115|4.561941|4.222654|3.322626|2.937848|2.440588|2.184791|2.582136|0.049368|0.050364|0.052890|4.467669|8.002703|3.343326|5.204244|2.434129|2.192398|1.899264|1.800152|1.927286|2.240148|0.303418|0.500000|
|17.572257|8.897605|0.218169|5.505861|6.763144|3.664502|3.193890|2.605880|2.389710|2.566808|3.141486|3.275276|4.972148|5.680723|3.936806|18.030552|9.538714|5.514653|5.581394|3.960336|3.520112|2.772648|2.473106|2.841637|0.054193|0.055437|0.057204|5.826778|10.192219|4.178502|6.444096|2.919793|2.594960|2.201332|2.066190|2.219956|2.631252|0.298814|0.301191|0.500000|
|4.068699|3.930017|0.092110|4.916041|9.948779|8.898058|17.768366|8.915278|5.605232|4.937948|5.644604|4.145401|5.963914|5.490069|3.090767|53.750143|4.738464|3.814771|3.473527|3.421253|2.939316|2.716548|2.339182|2.909605|0.054409|0.056786|0.062774|2.786755|4.528791|2.467872|3.757413|1.892059|1.684242|1.528538|1.521225|1.668367|1.881414|0.133652|0.111974|0.093372|0.500000|
|2.391837|2.546929|0.065731|3.184282|4.945266|4.932805|5.628746|8.877472|17.760892|8.923617|5.634214|4.125736|6.912701|4.485529|2.703396|53.929041|3.202962|2.427924|2.145465|2.128896|1.876926|1.812731|1.612736|2.098345|0.039919|0.042144|0.044898|2.059695|3.465996|1.903186|3.009812|1.561406|1.417418|1.312925|1.316470|1.428737|1.569372|0.069383|0.067500|0.058538|0.123792|0.500000|
|2.672606|3.036623|0.080229|4.001806|5.702397|5.639303|4.937097|5.655561|8.933730|17.754611|8.927555|7.110318|13.250626|6.397439|3.780469|31.606713|3.767258|2.728899|2.297949|2.192979|1.892074|1.781124|1.574548|2.017895|0.038375|0.040773|0.042500|2.439922|4.145141|2.217254|3.493832|1.789210|1.616243|1.480805|1.473417|1.600332|1.778809|0.074468|0.075379|0.064915|0.107324|0.213427|0.500000|
|3.582720|4.843657|0.149732|5.708776|5.886342|4.108244|3.165731|2.873201|3.098546|3.941406|4.895423|7.821109|15.456830|12.563982|17.735541|18.274677|5.987791|3.608220|2.834145|2.451981|2.077112|1.852353|1.636636|2.031509|0.038735|0.041223|0.041575|4.257624|7.786387|3.564744|5.661935|2.720157|2.428222|2.116770|2.026454|2.187457|2.541640|0.089062|0.098032|0.089505|0.078681|0.076058|0.112016|0.500000|
|4.545671|7.023130|0.232438|6.909273|6.494771|4.054291|3.138650|2.733228|2.795447|3.370911|4.294003|5.914093|9.574690|12.294754|17.697547|17.691044|9.301630|4.860162|3.614965|2.953011|2.447609|2.117574|1.851235|2.255929|0.042826|0.045739|0.045776|6.983204|12.766552|5.177569|7.807750|3.488099|2.999429|2.514125|2.374504|2.596734|3.150770|0.108522|0.116624|0.115369|0.080884|0.068251|0.090863|0.301300|0.500000|
|4.583124|6.320771|0.230389|6.633742|6.400636|4.093345|3.164535|2.774971|2.862775|3.481175|4.420407|6.200720|10.225130|12.290107|17.606529|17.890327|6.789437|3.771240|3.034756|2.527939|2.169208|1.895945|1.689179|2.070587|0.039631|0.041631|0.042240|4.826967|9.623870|3.670185|5.902913|2.740501|2.476062|2.122209|1.991061|2.121826|2.479800|0.106259|0.130268|0.113839|0.080976|0.069916|0.094454|0.301549|0.300508|0.500000|
|4.532234|5.681807|0.130353|5.183818|6.511340|3.934312|3.388853|2.849444|2.684384|2.927767|3.549292|3.707534|5.682753|6.059425|4.056205|19.326176|12.419393|17.576253|8.822819|6.961760|4.553360|3.676245|2.901432|3.389953|0.061875|0.069464|0.068154|7.035084|8.717127|7.468509|8.630863|4.081672|3.165364|2.717424|2.750028|3.286030|4.212885|0.129792|0.102077|0.118857|0.094115|0.065690|0.074527|0.098981|0.131360|0.097474|0.500000|
|6.060328|7.382854|0.148090|7.434467|10.577576|5.629996|4.702113|3.639598|3.267890|3.532699|4.520338|4.407437|6.311398|7.313000|4.310504|23.778628|12.605032|17.660700|8.899685|6.913480|4.573581|3.679896|2.913650|3.398517|0.062086|0.067938|0.069899|5.739361|7.863604|4.939921|6.510784|3.092767|2.559465|2.230062|2.221512|2.542420|3.079353|0.191680|0.131970|0.142179|0.133661|0.077366|0.085905|0.102174|0.128918|0.105042|0.306323|0.500000|
|6.808358|5.843150|0.128557|4.630294|6.472524|3.654771|3.380901|2.739324|2.437971|2.534397|3.030850|2.984295|4.532691|4.845959|3.191148|19.439160|9.326263|8.853733|17.589225|8.862909|6.921023|4.557308|3.693838|3.972777|0.072993|0.076907|0.079473|5.225707|7.593313|4.551220|6.468658|3.077633|2.613697|2.268985|2.222532|2.486559|2.972866|0.234908|0.139257|0.194340|0.103117|0.059855|0.063265|0.076384|0.095774|0.084656|0.173726|0.214544|0.500000|
|4.869163|4.909342|0.117226|3.890967|5.073593|3.026347|2.763448|2.336326|2.151815|2.267693|2.664247|2.724115|4.264550|4.410120|3.081724|16.673266|9.313629|8.780466|17.542884|8.847029|6.857373|4.526736|3.666014|3.947979|0.072545|0.078842|0.076629|6.229882|8.462862|6.358475|8.635589|4.078951|3.296702|2.805248|2.761596|3.173634|3.963070|0.142045|0.106094|0.147371|0.080913|0.053620|0.057969|0.074889|0.096780|0.080656|0.207918|0.173789|0.304805|0.500000|
|3.473171|3.626854|0.086603|3.375439|4.722465|3.038765|2.905982|2.510504|2.291132|2.353908|2.680339|2.622384|4.134780|3.972368|2.666944|18.287695|6.261094|6.862288|8.827722|17.506738|8.854021|6.876138|4.555486|5.017951|0.087017|0.103985|0.098832|4.017945|5.743056|4.426792|6.219768|3.260596|2.670811|2.416227|2.522091|2.996377|3.545743|0.106899|0.081227|0.095135|0.085299|0.057500|0.059858|0.067565|0.081116|0.067819|0.208863|0.169999|0.173618|0.211752|0.500000|
|4.018761|3.977454|0.091217|3.849605|5.830900|3.703600|3.677600|3.050346|2.660897|2.671592|3.074158|2.868536|4.399908|4.306698|2.749336|22.244904|6.297722|6.961155|8.850166|17.514408|8.858574|6.906686|4.570650|5.038452|0.087315|0.099127|0.104600|3.717823|5.460060|3.670869|5.252489|2.679136|2.267881|2.048076|2.092068|2.399400|2.786332|0.134009|0.093791|0.105014|0.113436|0.065719|0.066080|0.068958|0.080878|0.070411|0.175833|0.210527|0.211174|0.173631|0.303437|0.500000|
|3.711056|3.311094|0.079715|2.975918|4.335206|2.747407|2.752997|2.351549|2.077186|2.075730|2.341894|2.239081|3.519267|3.388126|2.267869|17.872161|4.998927|4.563389|6.902599|8.853690|17.528141|8.849706|6.965649|6.260851|0.110676|0.113714|0.122137|3.211429|4.969433|3.152010|4.836294|2.494681|2.188009|1.987940|1.999370|2.223868|2.522146|0.121695|0.088258|0.105959|0.085795|0.052411|0.052344|0.056863|0.066621|0.060504|0.112728|0.122272|0.209660|0.171166|0.173703|0.211686|0.500000|
|3.260759|3.093850|0.076421|2.735908|3.812473|2.438885|2.379777|2.075578|1.885906|1.914998|2.151677|2.114148|3.376529|3.214049|2.218005|15.618204|4.968313|4.524868|6.862135|8.842886|17.526361|8.843091|6.946419|6.245096|0.110407|0.121698|0.113590|3.390347|5.167619|3.584511|5.547258|2.938387|2.538909|2.316329|2.362250|2.671598|3.040107|0.100092|0.077394|0.095552|0.071475|0.047942|0.049064|0.056012|0.066655|0.058752|0.119959|0.112389|0.172007|0.206052|0.211971|0.173651|0.303261|0.500000|
|2.561406|2.526242|0.062657|2.405157|3.445677|2.327550|2.348409|2.109381|1.914560|1.903834|2.077821|1.992883|3.215572|2.908434|1.975760|16.314244|3.948760|3.651467|4.526930|6.853920|8.826894|17.520352|8.873537|9.519887|0.144680|0.209182|0.173917|2.661633|4.100100|2.859786|4.440469|2.438315|2.123141|2.002861|2.112685|2.419350|2.648624|0.078904|0.062945|0.071251|0.070208|0.049280|0.048844|0.051147|0.058392|0.051560|0.103933|0.098201|0.112223|0.120120|0.206684|0.171385|0.173509|0.211762|0.500000|
|2.766447|2.643712|0.064500|2.567093|3.823671|2.595581|2.709877|2.405147|2.118815|2.064452|2.250911|2.099205|3.341957|3.039387|2.012833|18.968722|3.968880|3.677658|4.545508|6.876869|8.833777|17.520822|8.875326|9.541658|0.144880|0.174410|0.209794|2.574547|4.001789|2.626956|4.051403|2.166933|1.905091|1.779070|1.841092|2.072004|2.285280|0.088408|0.068464|0.075339|0.083802|0.054248|0.052142|0.051843|0.058427|0.052782|0.099272|0.104807|0.121139|0.111973|0.171074|0.208572|0.211753|0.173508|0.302071|0.500000|
|2.494281|2.290365|0.057426|2.148420|3.122777|2.098398|2.166976|1.942853|1.735037|1.700449|1.846784|1.755444|2.829513|2.564234|1.743422|15.480272|3.355752|2.881233|3.638354|4.507565|6.792351|8.750181|17.635730|12.391719|0.220826|0.179481|0.219246|2.263322|3.634099|2.288023|3.682686|1.983169|1.795553|1.688356|1.723380|1.885867|2.043004|0.077957|0.062837|0.070751|0.066719|0.044868|0.043482|0.044848|0.050551|0.046800|0.076107|0.079054|0.103716|0.097405|0.111420|0.120190|0.205242|0.169381|0.172826|0.210859|0.500000|
|2.338108|2.210623|0.056065|2.049136|2.904039|1.947638|1.967006|1.775703|1.616688|1.606517|1.746540|1.690910|2.750287|2.482522|1.718140|13.926430|3.340654|2.866115|3.624212|4.496175|6.774849|8.747365|17.635503|12.388980|0.220802|0.219122|0.179472|2.320053|3.704440|2.435666|3.965728|2.184267|1.974097|1.875835|1.940125|2.136727|2.290142|0.071114|0.058423|0.067248|0.059174|0.041917|0.041496|0.044373|0.050499|0.045912|0.078103|0.076036|0.097798|0.102501|0.119655|0.111498|0.169374|0.203956|0.211073|0.172828|0.300649|0.500000|
|3.616008|4.642722|0.125303|4.054898|4.698545|2.978801|2.552976|2.250944|2.217796|2.474611|2.914401|3.296766|5.417441|5.418189|4.286457|15.465454|9.321831|6.312586|4.846982|3.978538|3.172978|2.690200|2.285857|2.739671|0.051322|0.056752|0.054328|8.960266|11.387220|17.508863|16.540775|7.085399|4.775077|3.805020|3.751943|4.607157|6.816088|0.094670|0.085925|0.100722|0.069229|0.055562|0.065895|0.107617|0.154002|0.103263|0.221554|0.137781|0.111469|0.144007|0.120225|0.099639|0.080660|0.090327|0.077378|0.071092|0.060157|0.063799|0.500000|
|3.913508|4.582734|0.118764|3.738847|4.540469|2.807296|2.482091|2.159688|2.068245|2.242165|2.624089|2.829407|4.560783|4.618666|3.467288|15.172690|9.540501|7.280148|6.803296|5.158959|4.116889|3.275759|2.755196|3.184109|0.059341|0.065618|0.062088|8.755209|10.730021|17.597722|16.667415|7.138955|4.827531|3.835942|3.768783|4.606203|6.788151|0.104955|0.089860|0.114866|0.069533|0.051898|0.058747|0.085478|0.116521|0.088093|0.233492|0.144174|0.145266|0.242159|0.154914|0.118036|0.102188|0.123077|0.093570|0.083393|0.071989|0.078191|0.301872|0.500000|
|2.483947|2.746294|0.081123|2.356431|2.849883|1.865877|1.677791|1.526145|1.508195|1.637845|1.837314|2.033994|3.496993|3.178308|2.624894|10.970589|4.350377|2.861258|2.771312|2.402185|2.228707|1.949638|1.802354|2.189766|0.042491|0.045180|0.042649|4.125169|7.789801|4.910737|13.553297|8.960839|17.740646|8.881516|5.621939|4.963701|5.657477|0.063723|0.062983|0.074821|0.046317|0.038888|0.044507|0.068467|0.084842|0.071599|0.082577|0.068974|0.071506|0.087885|0.069020|0.060209|0.058957|0.067036|0.055306|0.050508|0.048212|0.052313|0.120210|0.121658|0.500000|
|1.914896|2.074436|0.059696|1.860322|2.315424|1.556390|1.428215|1.321837|1.311164|1.406313|1.541596|1.674940|2.915774|2.525841|2.029428|9.663661|3.221371|2.245067|2.214772|2.031974|1.930515|1.752405|1.646763|2.044934|0.039974|0.042717|0.039653|2.810775|5.052557|3.344945|7.623395|5.654641|8.974521|17.719262|8.893245|5.662886|4.952115|0.050503|0.049217|0.056521|0.039458|0.034225|0.038468|0.054393|0.063453|0.054885|0.065953|0.055621|0.057065|0.068807|0.059459|0.051384|0.050584|0.058162|0.050535|0.045323|0.043629|0.048213|0.088370|0.089086|0.214432|0.500000|
|1.776236|1.928818|0.054074|1.773703|2.245328|1.529358|1.418071|1.322098|1.311315|1.396046|1.515040|1.623245|2.826009|2.405214|1.884198|9.733659|3.036114|2.217038|2.193088|2.096601|1.989800|1.853146|1.731019|2.181039|0.042431|0.046345|0.042150|2.547632|4.357659|3.135567|6.504458|4.941527|5.637926|8.876861|17.729650|8.922958|5.626148|0.047860|0.045418|0.051504|0.039181|0.034379|0.038183|0.050995|0.058496|0.049921|0.067062|0.055337|0.055404|0.067361|0.063212|0.053025|0.051033|0.059874|0.054775|0.047759|0.045053|0.050806|0.086893|0.087202|0.123665|0.214012|0.500000|
|2.003276|2.213168|0.060528|2.055483|2.615870|1.780279|1.647998|1.528889|1.510548|1.608374|1.754596|1.867849|3.218031|2.767593|2.124385|11.190224|3.614815|2.758234|2.696349|2.641131|2.430208|2.270838|2.051776|2.575945|0.049201|0.055457|0.049782|2.978054|4.817795|3.910724|7.442319|5.659117|4.961154|5.657658|8.940066|17.711113|8.933210|0.054748|0.050382|0.057283|0.045504|0.039388|0.043700|0.057280|0.066646|0.054903|0.087457|0.068077|0.065690|0.082522|0.083258|0.066084|0.060506|0.072820|0.068971|0.058243|0.052391|0.059807|0.113859|0.113418|0.107700|0.124245|0.214911|0.500000|
|2.672659|3.076136|0.082756|2.781824|3.459855|2.285237|2.063505|1.868095|1.832114|1.978978|2.225980|2.401887|4.043273|3.687300|2.826097|13.345199|5.457461|4.219593|3.927502|3.644078|3.113649|2.751353|2.374662|2.881301|0.054078|0.061128|0.056055|4.669144|6.949211|7.424467|12.433946|8.863242|5.623091|4.954739|5.647144|8.932986|17.749147|0.072605|0.065188|0.076214|0.056889|0.046911|0.053089|0.074175|0.092387|0.071306|0.143522|0.097984|0.090661|0.122935|0.117684|0.088617|0.076402|0.092680|0.082676|0.070523|0.060822|0.068111|0.228911|0.223071|0.124108|0.107557|0.124249|0.217157|0.500000|
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