Version2.0
2020-04-23T06:12:40Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
26-Jan-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE COc1cc(c(c(c1)OC)CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cc(ccc4F)Cl)OC C39639144
RHF
6-31G(d)
(6D,7F)
COc1cc(c(c(c1)OC)CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cc(ccc4F)Cl)OC
C01[X(C26H32Cl1F1N3O5)]
198
C1
608
COc1cc(OC)cc(c1CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cc(Cl)ccc1F)OC
COc1cc(OC)cc(c1CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cc(Cl)ccc1F)OC
COc1cc(OC)c(CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cc(Cl)ccc4F)c(OC)c1
InChIKey=JNNKOYPMTSGDBV-HXUWFJFHSA-O
InChI=1S/C26H31ClFN3O5/c1-34-17-11-22(35-2)19(23(12-17)36-3)13-30-24(32)20-14-31(15-26(20)6-8-29-9-7-26)25(33)18-10-16(27)4-5-21(18)28/h4-5,10-12,20,29H,6-9,13-15H2,1-3H3,(H,30,32)/p+1/t20-/m1/s1
InChI=1/C26H31ClFN3O5/c1-34-17-11-22(35-2)19(23(12-17)36-3)13-30-24(32)20-14-31(15-26(20)6-8-29-9-7-26)25(33)18-10-16(27)4-5-21(18)28/h4-5,10-12,20,29H,6-9,13-15H2,1-3H3,(H,30,32)/p+1/t20-/m1/s1/fC26H32ClFN3O5/h29-30H/q+1
COc1cc(c(c(c1)OC)CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cc(ccc4F)Cl)OC
C01[X(C26H32Cl1F1N3O5)]
198
C01
608
COc1cc(OC)cc(c1CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cc(Cl)ccc1F)OC
COc1cc(OC)cc(c1CNC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)c1cc(Cl)ccc1F)OC
COc1cc(OC)c(CNC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)c4cc(Cl)ccc4F)c(OC)c1
InChIKey=OZCPLIJDTAPOPE-HXUWFJFHSA-N
InChI=1S/C26H32ClFN3O5/c1-34-17-11-22(35-2)19(23(12-17)36-3)13-30-24(32)20-14-31(15-26(20)6-8-29-9-7-26)25(33)18-10-16(27)4-5-21(18)28/h4-5,10-12,20H,6-9,13-15,29H2,1-3H3,(H,30,32)/t20-/m1/s1
InChI=1/C26H32ClFN3O5/c1-34-17-11-22(35-2)19(23(12-17)36-3)13-30-24(32)20-14-31(15-26(20)6-8-29-9-7-26)25(33)18-10-16(27)4-5-21(18)28/h4-5,10-12,20H,6-9,13-15,29H2,1-3H3,(H,30,32)/t20-/m1/s1/f/h30H
4170.0117693325
-2099.5811631
1-A
25544.7555
137
471
608
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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10.27276
9.1579 18.2727 2.6454
20.6096
|XX|YY|ZZ|XY|XZ|YZ|
-114.4706 -106.2216 -218.7570 66.3825 -4.4991 5.8611
|XX|YY|ZZ|XY|XZ|YZ|
32.0124 40.2615 -72.2739 66.3825 -4.4991 5.8611
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
99.4931 442.5138 18.6485 145.8563 181.1571 23.5218 -4.7979 32.2938 23.8618 45.7831
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
4.3835 8.2973 21.3240 27.2600 31.8185 36.7428 51.9270 63.2691 76.8409 79.0220 95.8175 99.1166 109.2482 115.2870 133.3714 144.4076 154.2992 182.0697 188.2278 189.5853 206.5528 214.8342 216.6987 227.3174 241.2541 249.0986 266.1117 278.2087 282.5074 290.7143 296.8059 304.3756 316.1638 325.2720 338.5007 349.9279 373.1934 374.0686 389.4441 396.2542 405.5814 419.6819 426.8635 444.0790 478.4557 496.8074 501.8586 514.5971 531.3656 550.2349 564.6852 576.8933 589.0017 597.7067 637.4741 663.3356 702.9137 703.5882 718.6029 722.2535 725.8429 730.6396 763.1085 790.4825 817.9596 834.2992 847.0557 867.4667 873.9696 879.3671 882.3062 890.7425 906.0869 925.8794 927.1254 939.1045 941.4787 953.3143 972.5893 1000.8479 1016.1735 1033.7109 1046.0810 1057.2857 1061.5561 1076.4158 1090.3985 1093.9543 1096.1764 1119.6243 1136.5713 1139.9349 1153.7598 1174.7172 1178.7305 1193.7212 1198.2705 1215.8696 1224.4354 1235.0441 1251.4223 1260.2543 1285.5545 1292.1151 1292.7061 1292.9974 1299.2525 1301.2590 1305.0018 1320.9672 1325.1026 1330.2246 1333.2402 1344.8171 1350.2265 1357.2622 1363.7316 1374.4271 1378.1843 1389.9833 1391.5336 1404.7678 1415.2529 1431.1815 1449.0399 1452.9383 1461.3310 1498.5922 1504.4382 1512.9977 1525.8530 1526.2300 1544.6746 1550.3473 1555.5015 1564.3228 1567.3332 1581.6094 1583.8530 1598.9367 1626.9756 1628.8749 1640.8611 1644.2796 1644.4836 1647.3173 1649.2409 1650.5862 1651.9092 1657.1679 1658.3977 1659.3886 1659.6925 1662.1814 1662.7226 1676.4563 1683.0520 1685.0046 1713.0992 1779.6163 1782.1042 1805.7906 1814.4462 1827.7782 1913.8739 1933.9079 3197.1832 3207.4166 3216.9767 3222.7971 3223.4001 3240.0501 3259.9140 3275.5418 3278.8830 3283.7621 3287.0969 3292.8766 3294.1993 3297.9257 3298.9469 3310.4848 3333.5504 3335.2198 3336.8873 3339.8808 3341.0546 3345.3931 3349.2997 3357.9015 3399.2296 3415.3421 3420.5374 3434.0005 3451.0135 3668.2344 3732.2846 3879.1544
6.2801 5.0620 6.9482 6.7119 6.8169 5.6952 4.5651 3.9040 6.1652 3.3762 3.7983 3.6514 4.3232 5.0390 5.4540 5.6921 8.0132 4.2973 4.0989 3.3657 3.2578 2.4448 3.1313 1.8056 3.7791 3.2652 1.2576 2.8981 2.5178 3.7910 2.0888 3.8467 1.9300 3.0755 3.0934 3.4553 3.1358 7.7717 2.9017 4.5971 8.8783 4.8627 2.5077 3.7982 3.4163 3.2483 4.2308 4.2129 3.0367 1.4344 5.3368 2.6426 2.8041 4.4743 5.4220 4.3631 5.6464 3.8022 3.6075 3.4422 2.9449 7.2068 3.9755 5.0155 3.9276 5.5294 3.6458 2.2985 2.5632 4.3552 4.1831 4.2350 1.6988 4.7699 1.8408 1.5162 1.4575 2.7412 2.7086 3.1934 2.5793 2.3443 2.0611 1.9367 5.2331 2.4361 1.7556 1.3761 1.9293 2.7841 2.0058 2.5195 3.4424 2.2095 3.9042 4.5726 2.2393 2.3889 2.2691 1.4775 3.0636 4.3453 1.5902 1.2694 1.2715 1.2662 2.9426 2.0925 2.9275 1.7143 2.3407 1.3838 1.3492 1.3301 1.6573 1.8316 2.4568 2.1158 2.1923 1.7204 1.7131 1.4374 1.5802 1.3093 1.1803 1.2547 1.3860 1.6933 2.1772 1.6877 1.7125 2.0764 1.4658 1.7015 1.2367 1.6522 1.4822 1.3932 5.4093 2.0626 1.2043 1.0984 1.0835 1.2878 1.0919 1.4835 1.0509 1.0504 1.0489 1.1422 1.2937 1.0516 1.0828 1.0987 1.7741 1.1417 2.8126 1.1120 2.1657 7.2524 6.8625 6.2888 6.8571 1.0771 8.3438 12.3118 1.0750 1.0733 1.0341 1.0332 1.0328 1.0837 1.0669 1.0669 1.0612 1.1080 1.0664 1.1083 1.1081 1.0607 1.0917 1.1053 1.0956 1.1043 1.1080 1.1035 1.1025 1.1038 1.1076 1.1040 1.0915 1.0970 1.0938 1.0922 1.0909 1.0560 1.0959 1.0790
0.0001 0.0002 0.0019 0.0029 0.0041 0.0045 0.0073 0.0092 0.0214 0.0124 0.0205 0.0211 0.0304 0.0395 0.0572 0.0699 0.1124 0.0839 0.0856 0.0713 0.0819 0.0665 0.0866 0.0550 0.1296 0.1194 0.0525 0.1322 0.1184 0.1888 0.1084 0.2100 0.1137 0.1917 0.2088 0.2493 0.2573 0.6407 0.2593 0.4253 0.8605 0.5046 0.2692 0.4413 0.4608 0.4724 0.6278 0.6573 0.5052 0.2559 1.0026 0.5182 0.5732 0.9418 1.2982 1.1311 1.6437 1.1090 1.0976 1.0580 0.9141 2.2667 1.3640 1.8465 1.5483 2.2676 1.5412 1.0191 1.1535 1.9843 1.9186 1.9797 0.8217 2.4092 0.9322 0.7879 0.7612 1.4678 1.5096 1.8847 1.5693 1.4759 1.3288 1.2756 3.4745 1.6630 1.2298 0.9703 1.3659 2.0563 1.5266 1.9290 2.6999 1.7964 3.1960 3.8390 1.8944 2.0808 2.0043 1.3278 2.8267 4.0661 1.5484 1.2486 1.2519 1.2473 2.9266 2.0876 2.9374 1.7625 2.4216 1.4427 1.4130 1.4173 1.7801 1.9880 2.6920 2.3549 2.4534 1.9584 1.9544 1.6713 1.8648 1.5801 1.4602 1.5606 1.7438 2.2405 2.9033 2.2762 2.3492 2.8497 2.0606 2.4096 1.7631 2.3822 2.1453 2.0534 7.9951 3.1069 1.8782 1.7171 1.7188 2.0514 1.7398 2.3719 1.6842 1.6861 1.6863 1.8481 2.0963 1.7061 1.7574 1.7885 2.8898 1.8905 4.6941 1.8602 3.7446 13.5328 12.8411 12.0824 13.3009 2.1200 18.0069 27.1296 6.4741 6.5057 6.3054 6.3228 6.3224 6.7029 6.6799 6.7445 6.7223 7.0395 6.7891 7.0804 7.0846 6.7971 7.0002 7.1371 7.1731 7.2374 7.2689 7.2526 7.2512 7.2787 7.3208 7.3345 7.4311 7.5392 7.5402 7.5883 7.6546 8.3721 8.9947 9.5666
1.3111 1.5094 2.3469 0.3384 5.1180 4.6451 8.7131 2.6327 1.1802 8.5278 3.5881 0.6270 0.5630 0.2052 9.5267 3.1834 1.5052 2.2574 1.9164 0.5265 3.7557 1.9136 10.9896 2.2783 2.1608 4.0148 1.5794 4.5353 3.2219 5.0881 2.6361 16.5797 0.1302 9.0734 11.8937 11.0940 1.8877 4.1762 2.1032 1.3924 0.9024 8.0116 0.6276 6.9616 20.0603 2.5559 0.5791 24.0325 1.0677 46.0493 15.5916 15.2582 14.2681 11.2465 8.5433 14.5700 20.5747 0.3072 7.0010 15.4019 12.8083 50.4077 8.2880 6.5830 0.4789 5.5661 7.7911 0.7039 5.4794 13.8098 1.8339 21.2825 20.8761 2.4039 89.0500 17.4581 42.5497 9.1988 1.2081 1.1327 4.7273 19.2908 4.8157 16.0084 18.4488 6.4065 2.3789 3.6474 16.8929 4.5601 4.8487 10.9380 33.8375 2.5143 19.6115 54.9089 13.8037 16.8797 8.3295 7.2482 18.1457 32.2245 12.6854 4.5591 2.0239 6.2343 277.8929 9.8269 151.9797 34.0896 20.5981 3.3731 40.9613 34.4321 44.6967 100.7556 82.1593 22.2967 297.3105 21.1171 323.5800 35.3920 7.7714 8.6149 29.3779 9.9003 18.6123 94.8589 115.4265 65.6091 11.6114 121.9460 0.2554 11.6390 9.3824 33.4018 11.4309 51.7209 587.8942 166.8978 36.5801 5.3911 9.6916 0.6095 7.7705 18.6740 2.2290 6.4269 10.4434 11.7506 36.7885 44.4655 37.1244 59.3622 82.4080 10.8268 23.3922 24.6689 629.1613 361.9786 0.6262 443.7720 39.2482 101.9365 301.1067 406.4167 8.6015 27.7706 38.9070 48.5903 42.6765 18.5242 33.7622 6.8778 10.2737 43.9942 5.6522 38.1121 41.1554 18.4636 4.0905 9.7011 7.6808 33.9191 4.6581 42.5585 25.5326 18.6512 4.8714 12.5728 1.3573 0.5381 1.1513 1.0860 2.2503 73.5141 72.8274 43.1083
0.5978 1.0372 1.3733 2.7136 1.0269 0.5087 0.9726 0.6392 1.2935 0.1833 0.6850 0.3026 1.0733 2.5591 0.4332 0.7345 0.4059 0.2452 2.2798 0.7106 0.5900 0.5632 0.6868 1.2601 2.3881 1.3387 0.0742 1.1565 0.1169 0.2604 0.1802 0.4941 0.3588 0.9894 0.7966 1.2478 1.0773 1.8509 0.9997 4.6484 6.4892 2.3444 2.3567 0.9493 2.7727 0.7583 0.8082 2.1351 1.6156 1.1825 2.3492 4.2793 1.5604 0.4996 7.4510 4.8969 4.7284 0.2548 0.5798 0.5322 0.4662 1.9442 0.4999 0.6037 1.3152 0.9459 16.9084 0.6450 4.4579 1.7218 7.6783 5.5010 1.2822 6.9492 1.4010 0.4841 1.7186 2.0598 8.5130 7.2081 3.2144 3.6662 1.7222 3.0215 6.9701 7.3332 4.9239 0.7671 1.4758 1.7700 13.7847 5.3675 5.8410 3.9244 14.0692 2.0989 4.7004 4.2091 3.8676 4.7728 4.8333 21.0957 4.0706 1.9875 7.1330 3.5135 3.2011 2.8695 3.1008 2.2631 3.7285 1.4116 3.7222 9.8630 1.4708 5.9759 7.1353 9.3834 7.8140 5.2048 2.5469 2.0907 10.7709 12.1568 7.0860 10.5085 5.7443 4.1608 9.6492 1.0684 4.2616 1.0735 0.6887 2.0987 2.6794 4.0733 3.8718 0.4732 1.5558 11.4082 1.1428 11.5262 10.0021 11.4475 3.1152 4.4846 20.5269 20.6159 22.3471 21.2492 2.5041 8.5242 7.3880 24.2041 3.8889 2.7916 5.8860 6.8184 8.3694 8.9379 5.9413 73.0389 32.4749 5.9949 9.0380 20.0321 25.9106 85.8392 95.3774 78.2428 131.8055 39.2845 97.1824 26.7203 96.3516 36.7994 105.8534 45.1835 49.4061 79.8824 65.6462 65.4975 66.4103 103.9310 45.0259 77.8071 166.7154 31.0870 32.6027 69.8026 60.7765 144.1792 49.6238 88.9640 49.3120 74.9627 56.1577 27.8137
0.7500 0.7448 0.7423 0.7035 0.7427 0.7328 0.7487 0.7018 0.7488 0.7227 0.7085 0.7495 0.7422 0.7381 0.6476 0.7470 0.7293 0.4502 0.4923 0.6394 0.6151 0.6961 0.5906 0.7188 0.1658 0.1932 0.6384 0.2674 0.5090 0.4835 0.7497 0.3571 0.5299 0.3959 0.3410 0.5340 0.5509 0.5321 0.5708 0.2181 0.3816 0.2425 0.7163 0.2796 0.3401 0.7383 0.5195 0.1903 0.7095 0.2594 0.6528 0.0851 0.7386 0.6875 0.1582 0.1372 0.2130 0.7380 0.3876 0.0987 0.6233 0.4238 0.6516 0.0775 0.2183 0.1839 0.0478 0.7494 0.3855 0.2393 0.0908 0.1463 0.7488 0.3656 0.7466 0.4637 0.7492 0.2168 0.1250 0.6459 0.1915 0.7320 0.3355 0.7476 0.1937 0.2136 0.7493 0.7470 0.5687 0.6265 0.4787 0.6668 0.2252 0.0782 0.3374 0.6863 0.1066 0.5420 0.2267 0.6772 0.6555 0.5133 0.7496 0.6950 0.7499 0.7494 0.3928 0.4881 0.1263 0.4924 0.4515 0.1738 0.7452 0.6660 0.4122 0.3538 0.2808 0.5701 0.5969 0.2814 0.5251 0.7106 0.5825 0.5915 0.6219 0.6672 0.6867 0.4372 0.2363 0.7494 0.1472 0.6372 0.4759 0.7469 0.6217 0.4786 0.7497 0.7070 0.4904 0.6972 0.6239 0.7247 0.7498 0.3486 0.7336 0.7337 0.7344 0.7498 0.7497 0.6829 0.5762 0.7450 0.3514 0.6635 0.6779 0.5002 0.5152 0.7082 0.4951 0.7498 0.6976 0.5866 0.5843 0.6788 0.3755 0.1609 0.2549 0.1921 0.0200 0.0180 0.0109 0.4850 0.0687 0.1628 0.1266 0.7453 0.1977 0.7152 0.7369 0.0589 0.1965 0.5945 0.2585 0.5619 0.7441 0.5683 0.4637 0.4282 0.7498 0.6100 0.6090 0.1969 0.2509 0.2552 0.2150 0.1191 0.6473 0.1516
0.8571 0.8537 0.8521 0.8259 0.8523 0.8458 0.8563 0.8247 0.8563 0.8390 0.8294 0.8568 0.8520 0.8493 0.7861 0.8552 0.8435 0.6209 0.6598 0.7801 0.7617 0.8208 0.7426 0.8364 0.2844 0.3239 0.7793 0.4220 0.6746 0.6519 0.8569 0.5263 0.6927 0.5673 0.5086 0.6963 0.7104 0.6946 0.7267 0.3581 0.5524 0.3904 0.8347 0.4370 0.5076 0.8494 0.6837 0.3198 0.8301 0.4119 0.7899 0.1568 0.8496 0.8148 0.2732 0.2413 0.3512 0.8492 0.5586 0.1797 0.7680 0.5953 0.7891 0.1438 0.3583 0.3107 0.0913 0.8567 0.5564 0.3861 0.1664 0.2553 0.8564 0.5354 0.8549 0.6336 0.8567 0.3563 0.2223 0.7848 0.3214 0.8452 0.5024 0.8555 0.3245 0.3521 0.8567 0.8552 0.7251 0.7703 0.6475 0.8001 0.3676 0.1450 0.5045 0.8140 0.1927 0.7029 0.3696 0.8075 0.7919 0.6784 0.8569 0.8201 0.8571 0.8567 0.5640 0.6560 0.2243 0.6598 0.6221 0.2962 0.8540 0.7996 0.5838 0.5227 0.4385 0.7262 0.7475 0.4392 0.6886 0.8308 0.7362 0.7433 0.7668 0.8004 0.8143 0.6084 0.3823 0.8568 0.2567 0.7784 0.6449 0.8551 0.7667 0.6473 0.8570 0.8284 0.6580 0.8216 0.7684 0.8404 0.8570 0.5170 0.8463 0.8464 0.8469 0.8570 0.8569 0.8116 0.7312 0.8539 0.5201 0.7977 0.8081 0.6668 0.6801 0.8292 0.6623 0.8570 0.8219 0.7394 0.7376 0.8086 0.5460 0.2772 0.4062 0.3223 0.0393 0.0353 0.0216 0.6532 0.1285 0.2799 0.2248 0.8541 0.3301 0.8340 0.8486 0.1112 0.3285 0.7457 0.4109 0.7195 0.8533 0.7247 0.6336 0.5996 0.8570 0.7577 0.7570 0.3291 0.4011 0.4066 0.3539 0.2129 0.7859 0.2633
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 68
6 8 6 6 6 6 6 6 8 6 6 7 6 8 6 1 6 7 6 6 6 6 7 1 1 6 6 6 8 6 6 6 6 6 6 9 17 8 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
12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 34.96885 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
12533.2635 36474.0989 45343.3383
0.99976 0.02195 -0.00055 -0.02196 0.99971 -0.00950 0.00034 0.00951 0.99995
1
0.00691 0.00237 0.00191
0.14400 0.04948 0.03980
6.31 11.94 30.68 39.22 45.78 52.86 74.71 91.03 110.56 113.70 137.86 142.61 157.18 165.87 191.89 207.77 222.00 261.96 270.82 272.77 297.18 309.10 311.78 327.06 347.11 358.40 382.88 400.28 406.47 418.27 427.04 437.93 454.89 467.99 487.03 503.47 536.94 538.20 560.32 570.12 583.54 603.83 614.16 638.93 688.39 714.80 722.06 740.39 764.52 791.67 812.46 830.02 847.44 859.97 917.18 954.39 1011.34 1012.31 1033.91 1039.16 1044.33 1051.23 1097.94 1137.33 1176.86 1200.37 1218.72 1248.09 1257.45 1265.21 1269.44 1281.58 1303.66 1332.13 1333.93 1351.16 1354.58 1371.61 1399.34 1440.00 1462.05 1487.28 1505.08 1521.20 1527.34 1548.72 1568.84 1573.96 1577.15 1610.89 1635.27 1640.11 1660.00 1690.16 1695.93 1717.50 1724.04 1749.37 1761.69 1776.95 1800.52 1813.22 1849.63 1859.07 1859.92 1860.33 1869.33 1872.22 1877.61 1900.58 1906.53 1913.90 1918.24 1934.89 1942.67 1952.80 1962.11 1977.49 1982.90 1999.88 2002.11 2021.15 2036.23 2059.15 2084.85 2090.45 2102.53 2156.14 2164.55 2176.87 2195.36 2195.90 2222.44 2230.60 2238.02 2250.71 2255.04 2275.58 2278.81 2300.51 2340.86 2343.59 2360.83 2365.75 2366.05 2370.12 2372.89 2374.83 2376.73 2384.30 2386.06 2387.49 2387.93 2391.51 2392.29 2412.05 2421.54 2424.35 2464.77 2560.47 2564.05 2598.13 2610.58 2629.77 2753.64 2782.46 4600.03 4614.76 4628.51 4636.89 4637.75 4661.71 4690.29 4712.77 4717.58 4724.60 4729.40 4737.71 4739.62 4744.98 4746.45 4763.05 4796.24 4798.64 4801.04 4805.34 4807.03 4813.27 4818.90 4831.27 4890.73 4913.92 4921.39 4940.76 4965.24 5277.77 5369.93 5581.24
0.608869
0.641356
0.642300
0.539625
-2098.972294
-2098.939807
-2098.938863
-2099.041538
3.443736D-04
MUNgauss
RevisionA2.0
retrievium
23-Apr-2020
DUDE COc1cc(c(c(c1)OC)CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cc(ccc4F)Cl)OC C39639144
RHF
6-31G(d)
(6D,10F)
C1
520.201452
|X|Y|Z|
135.740221 77.124017 34.219752
71.021802
26
|36.858105|
|13.575577|73.516695|
|7.998245|25.300105|36.858105|
|5.269653|14.704752|13.702214|36.858105|
|3.992798|9.470398|7.962351|13.775394|36.858105|
|3.778166|8.204776|6.823368|7.848612|13.604325|36.858105|
|4.520669|9.297710|7.978553|6.880492|7.971707|13.687449|36.858105|
|6.745265|14.087914|13.734452|7.875761|6.844761|7.820228|13.681340|36.858105|
|3.726419|7.057457|5.233554|4.632163|5.305753|8.233402|14.157730|7.934335|73.516695|
|3.788201|6.633558|4.535521|3.795701|3.987528|5.256573|7.967892|6.765305|24.092731|36.858105|
|2.921761|6.010935|4.431844|4.993807|7.497727|12.640953|7.568035|4.998215|12.382915|4.616641|36.858105|
|2.661207|5.341087|3.782498|4.116323|5.556519|7.763228|5.988089|4.273668|10.894347|4.320137|12.984309|53.358707|
|2.330788|4.526605|3.082301|3.228337|4.036047|5.268459|4.661338|3.519296|9.446977|4.075069|7.733526|19.429136|36.858105|
|2.173239|4.172212|2.803353|2.910461|3.576074|4.596147|4.171373|3.203316|8.714436|3.914682|6.738643|11.546738|15.766878|73.516695|
|2.169490|4.141198|2.738156|2.814351|3.334218|4.058079|3.820587|3.087536|7.653263|3.595443|5.009847|10.736630|12.456724|14.171084|36.858105|
|2.196880|4.240468|2.794752|2.920435|3.453952|4.044530|3.717309|3.071712|7.029591|3.299186|4.789587|10.327166|8.877318|10.532947|17.566109|0.500000|
|2.281558|4.241188|2.777789|2.729487|3.106197|3.817255|3.933397|3.243488|8.389958|4.201829|4.305331|8.033913|7.635716|10.743531|12.302283|0.242831|36.858105|
|1.994550|3.653407|2.341343|2.294803|2.570797|3.080304|3.180431|2.700002|6.789757|3.611388|3.493541|5.975432|5.795796|9.701903|8.011767|0.164310|13.051071|53.358707|
|1.818231|3.367396|2.155661|2.161218|2.456492|2.906936|2.879464|2.433471|5.974572|3.092435|3.447105|5.868210|6.062029|11.136163|7.950049|0.158930|7.898922|17.844544|36.858105|
|1.848420|3.485486|2.246192|2.307176|2.669586|3.117487|2.959348|2.485758|5.880798|2.917536|3.784300|6.943392|7.358624|11.720938|12.276547|0.242354|7.807786|11.127673|12.373381|36.858105|
|1.718021|3.269122|2.100171|2.202692|2.575791|2.942799|2.699863|2.276908|5.216099|2.565628|3.681734|6.395933|6.409611|11.471802|7.343885|0.174033|4.976773|6.958921|7.398850|12.388238|36.858105|
|1.514030|2.851822|1.799053|1.873523|2.138569|2.384722|2.228926|1.932143|4.279130|2.174796|2.858175|4.650234|4.269491|7.893088|4.826951|0.121489|3.833727|5.742424|5.983301|7.467804|12.511866|36.858105|
|1.453645|2.727925|1.703690|1.768256|1.988134|2.180871|2.057576|1.815522|3.904520|2.008879|2.527433|4.127978|3.620913|6.307794|4.368502|0.117282|3.616821|5.353338|5.074912|6.441854|7.673251|12.635525|53.358707|
|1.351104|2.523752|1.563709|1.618093|1.802163|1.960509|1.861358|1.659682|3.522732|1.834217|2.243489|3.569585|3.065407|5.433372|3.569179|0.095962|3.089588|4.627318|4.256136|4.902674|5.668459|9.154415|25.690398|0.500000|
|1.460669|2.759306|1.722629|1.805336|2.034389|2.203669|2.053328|1.817055|3.834877|1.955746|2.547239|4.174316|3.557109|6.039784|4.251130|0.120075|3.429040|4.819231|4.335930|5.775021|7.041834|9.208104|25.677880|0.328397|0.500000|
|1.519453|2.829361|1.764859|1.806718|2.013235|2.228062|2.145419|1.899915|4.119822|2.145198|2.534415|4.213993|3.718609|6.275747|4.884462|0.130661|4.297523|6.601104|5.999595|7.407481|6.473944|7.585058|17.205388|0.254503|0.255531|36.858105|
|1.726800|3.236625|2.047370|2.096908|2.365926|2.664912|2.558216|2.226632|4.943936|2.522100|3.060348|5.391151|4.907033|7.711098|7.594509|0.205235|6.180066|8.750957|7.509920|12.312653|7.604878|6.510838|10.463632|0.157652|0.195245|12.509024|36.858105|
|1.965952|3.526862|2.226268|2.135175|2.333774|2.767116|2.961417|2.588306|6.397363|3.651628|3.013045|4.831827|4.321739|7.535868|5.207073|0.118758|7.888079|19.117652|7.561218|5.206418|3.805278|3.370927|4.362852|0.080216|0.080585|3.878678|4.612139|36.858105|
|2.143173|3.788647|2.382304|2.234707|2.402087|2.853047|3.168196|2.817731|6.940021|4.175953|2.988361|4.688008|3.962686|6.744758|4.577127|0.109362|7.107083|11.628994|5.323717|4.205373|3.211908|2.834372|3.712203|0.068857|0.070278|3.229422|3.840387|15.886081|73.516695|
|1.722730|3.074350|1.911571|1.843069|1.997894|2.317312|2.448322|2.181831|5.151904|2.976112|2.524877|3.909647|3.439776|6.286155|3.948384|0.093225|5.004709|10.500446|6.334677|4.321789|3.426196|3.257812|4.226739|0.080277|0.076452|3.704986|3.977991|12.641871|14.454346|36.858105|
|1.692870|2.989688|1.846321|1.763954|1.894631|2.192085|2.346932|2.114916|4.964578|2.963624|2.359582|3.520523|3.016637|5.651747|3.251122|0.078035|3.970720|7.246079|4.683725|3.431373|2.892281|2.768549|3.537168|0.068306|0.064921|2.954738|3.118443|7.683391|11.695424|13.696993|36.858105|
|1.515986|2.672788|1.633088|1.568314|1.673963|1.903835|2.016009|1.841654|4.160540|2.470075|2.042024|3.003413|2.532287|4.768261|2.699400|0.066264|3.128681|5.424631|3.779472|2.907507|2.555259|2.536177|3.269498|0.064595|0.059931|2.681328|2.712738|5.065088|8.025000|7.922049|13.800563|36.858105|
|1.399069|2.479864|1.509612|1.463300|1.562848|1.757291|1.833375|1.680165|3.713359|2.161283|1.891981|2.808277|2.367941|4.419348|2.574558|0.063997|2.905345|5.037632|3.655263|2.866911|2.546910|2.617936|3.449069|0.069369|0.062538|2.849451|2.767303|4.434995|6.845328|6.823482|7.925616|13.753048|36.858105|
|1.414619|2.524915|1.542704|1.505339|1.616500|1.816369|1.877373|1.710897|3.783049|2.163174|1.969393|2.986697|2.549035|4.687341|2.873428|0.071432|3.237306|5.811878|4.276355|3.315917|2.877957|3.007630|4.065413|0.081768|0.072431|3.493343|3.306572|4.983266|7.288866|7.874213|6.873811|7.967222|13.778507|36.858105|
|1.555943|2.788597|1.719983|1.677088|1.814334|2.064250|2.138695|1.925218|4.365151|2.476530|2.253420|3.499472|3.052211|5.536185|3.575809|0.086958|4.208223|8.295080|5.782463|4.177155|3.395968|3.426699|4.622384|0.089780|0.081833|4.174390|4.139163|7.455134|9.739243|13.798666|8.031521|6.973627|8.014118|13.837561|36.858105|
|1.544905|2.791570|1.723670|1.697017|1.843136|2.081015|2.124435|1.910335|4.263184|2.364924|2.280814|3.626406|3.170891|5.581115|3.922029|0.097190|4.484443|8.652748|6.235465|4.824003|3.786146|3.888569|5.578318|0.107184|0.097151|5.543614|5.288382|6.578706|8.773189|8.100576|5.287666|4.676836|5.307038|8.182307|14.197910|97.533100|
|1.458208|2.549004|1.543790|1.474167|1.558353|1.758759|1.874243|1.735692|3.839151|2.320738|1.862449|2.664240|2.192132|4.154793|2.258617|0.056255|2.560906|4.157832|2.925928|2.367888|2.148249|2.124881|2.723929|0.054169|0.050762|2.170047|2.200760|3.685249|6.270044|4.763826|7.056820|10.975999|7.046401|4.776460|4.264298|7.378821|448.794386|
|3.183304|7.209429|5.228292|7.955446|14.171548|8.193710|5.305160|4.617139|7.301646|3.211783|6.851610|7.229027|3.911777|6.209700|3.232120|0.094534|2.877872|3.296279|2.381808|2.650986|2.647845|2.200310|2.777412|0.051371|0.058719|2.025873|2.359088|2.169737|3.891044|1.884106|1.776937|1.585404|1.496336|1.555772|1.737202|4.006318|11.819832|73.516695|
|3.010150|6.850679|4.543741|6.794530|7.991360|5.244986|3.992412|3.794141|5.713536|2.662761|4.561792|5.256849|3.067166|4.976371|2.659248|0.078298|2.403181|2.816487|2.042558|2.260574|2.278384|1.947302|2.492979|0.046619|0.053001|1.809756|2.065880|1.879394|3.374077|1.658770|1.572443|1.420061|1.349272|1.400268|1.546895|3.573257|10.664847|24.104699|36.858105|
|17.659079|17.002691|5.888585|4.440061|3.425447|3.179110|3.625395|4.917782|5.473053|3.127793|2.543883|3.186486|2.072730|3.453172|1.948439|0.055050|2.035342|2.450557|1.653523|1.684032|1.575942|1.402103|1.841840|0.035098|0.037850|1.410578|1.588587|1.778197|3.425538|1.576221|1.551200|1.401863|1.301174|1.314876|1.436364|3.215236|10.870965|5.066439|2.785848|0.500000|
|17.575085|16.433290|7.035355|4.777961|3.804881|3.733489|4.585034|6.745707|6.900886|4.084556|2.923451|3.562843|2.319172|3.906357|2.133557|0.059143|2.254084|2.713735|1.821762|1.829134|1.704975|1.505324|1.952889|0.037112|0.039845|1.496046|1.692622|1.980698|3.842861|1.745108|1.733969|1.553689|1.423927|1.428865|1.566488|3.467816|12.106570|5.409723|2.841108|0.300024|0.500000|
|17.571300|16.429227|6.998285|4.751892|3.785356|3.714365|4.569549|6.733261|6.897492|4.049474|2.905867|3.710626|2.404732|3.945884|2.278730|0.064251|2.444552|2.886184|1.903029|1.929090|1.767286|1.555678|2.045018|0.038721|0.041862|1.586662|1.814053|2.103949|4.134849|1.826403|1.787327|1.590899|1.466047|1.486338|1.643453|3.676025|12.212935|5.388462|2.819547|0.300076|0.298542|0.500000|
|4.910921|13.677342|9.002941|17.801749|8.828032|5.585702|4.963319|5.652212|6.534880|3.143743|4.056610|4.723618|2.802346|4.535165|2.495039|0.072532|2.405209|2.796462|1.952196|2.091240|2.018617|1.740437|2.252719|0.042307|0.047174|1.682195|1.929466|1.918690|3.552469|1.677520|1.607575|1.443092|1.355434|1.394666|1.542450|3.523336|10.930701|12.546857|7.513175|0.122758|0.120920|0.120336|0.500000|
|7.513361|12.607498|8.895850|5.621751|4.946302|5.601343|8.883323|17.833376|12.682946|7.581375|4.087089|4.983659|3.171805|5.217717|2.865027|0.078357|3.116752|3.600463|2.348957|2.348830|2.130831|1.832181|2.355774|0.044182|0.047816|1.826499|2.123992|2.605984|5.154672|2.204990|2.163637|1.882540|1.704582|1.722731|1.932184|4.272806|14.361571|6.520415|3.139243|0.146606|0.224642|0.226180|0.124527|0.500000|
|4.081652|6.906679|4.578914|3.717575|3.758828|4.698963|6.931639|6.756922|16.412977|17.581501|4.029537|5.388876|3.716838|6.148623|3.468708|0.090581|4.183350|4.816874|2.952058|2.811173|2.434961|2.081537|2.666678|0.049753|0.053155|2.120389|2.501989|3.639869|7.696493|2.934867|2.890308|2.411711|2.124884|2.140282|2.457227|5.323390|18.079152|5.391941|2.560697|0.092913|0.119109|0.128023|0.086493|0.231228|0.500000|
|4.055079|6.917226|4.616002|3.770511|3.832056|4.815589|7.062529|6.768046|16.429798|17.585231|4.142247|5.028326|3.457398|6.059229|3.033788|0.078329|3.407292|4.125469|2.681899|2.540833|2.295543|1.976805|2.484262|0.046686|0.049482|1.925355|2.219654|3.082221|6.138678|2.618694|2.661765|2.274226|1.994575|1.973766|2.215413|4.741870|17.604064|5.487887|2.607411|0.092454|0.128301|0.116520|0.087537|0.223797|0.298549|0.500000|
|3.128139|5.478658|3.633473|3.189927|3.418258|4.431052|5.873192|4.927407|16.984132|17.657180|4.268209|5.656502|4.199811|7.447992|3.749693|0.092414|4.540011|5.562209|3.445609|3.110919|2.702622|2.300289|2.867515|0.053475|0.056279|2.262910|2.648623|4.274013|8.779917|3.456291|3.508728|2.849716|2.436352|2.415100|2.785355|5.853334|21.399460|5.114577|2.406721|0.074068|0.092988|0.092366|0.075278|0.147566|0.300510|0.299792|0.500000|
|2.788063|5.557655|3.992587|4.239174|5.715469|8.897148|7.017139|4.688130|13.473648|5.054745|17.675590|12.607989|7.533672|13.844506|4.779120|0.119567|4.280527|4.932074|3.608551|3.761560|3.668824|2.878723|3.397628|0.061938|0.068687|2.500451|2.972607|3.170002|5.559375|2.677031|2.541614|2.188815|2.002593|2.061664|2.353522|5.259551|16.124190|9.185672|3.771688|0.067482|0.079413|0.076935|0.097476|0.111093|0.116016|0.127005|0.134749|0.500000|
|2.681557|5.573376|3.984612|4.746184|7.203494|8.926389|5.631736|4.185528|8.989766|3.699372|17.663129|12.406427|6.282369|10.314285|4.341743|0.118649|3.624375|4.155723|3.112634|3.482115|3.577810|2.815100|3.374745|0.061442|0.070262|2.424992|2.865691|2.644014|4.607254|2.275413|2.132965|1.877823|1.759275|1.832301|2.070318|4.742717|13.833580|14.339329|5.225225|0.066085|0.074237|0.072980|0.112025|0.096473|0.091710|0.095686|0.096341|0.302597|0.500000|
|2.781559|5.633800|3.987779|4.367585|5.772377|7.433531|5.894600|4.409292|10.061528|4.130162|9.040567|26.069200|9.457414|10.868160|7.582213|0.238490|5.909139|5.725011|3.976884|4.807707|4.278048|3.198329|4.023585|0.071032|0.084227|3.077559|4.004869|3.433745|6.037797|2.757349|2.462968|2.107689|1.984503|2.124388|2.492515|5.896176|14.982218|9.684574|4.013057|0.067980|0.074441|0.080158|0.102495|0.104319|0.110233|0.097770|0.107767|0.183048|0.198359|0.500000|
|2.290439|4.231229|2.729677|2.663438|2.957628|3.509072|3.653624|3.140908|7.446961|3.849446|3.751705|6.767141|5.694968|8.140187|8.669157|0.224664|17.599145|12.393422|5.981865|6.264137|4.233957|3.428934|4.646795|0.081845|0.091415|4.182741|6.012049|6.867313|12.089283|4.559225|3.628099|2.919579|2.754882|3.097500|3.989466|9.893545|19.288132|4.863688|2.325231|0.057044|0.062045|0.069103|0.065819|0.084698|0.111831|0.087749|0.111910|0.100682|0.089568|0.149066|0.500000|
|2.553121|4.726027|3.151097|3.024992|3.444181|4.426370|4.820029|3.840510|11.168369|5.515734|4.864189|8.675181|7.624056|11.022137|8.679862|0.187929|17.629081|12.308549|6.138985|5.760900|4.204099|3.302501|4.163799|0.074209|0.081270|3.479051|4.605834|7.168077|13.190376|4.641354|3.941592|3.077729|2.774539|2.982270|3.755078|8.521922|20.806721|5.472956|2.530551|0.062292|0.070665|0.076329|0.072585|0.103038|0.150393|0.117290|0.168199|0.137674|0.108575|0.172575|0.303587|0.500000|
|1.658974|3.051212|1.925588|1.927093|2.158056|2.496627|2.483037|2.148764|5.062903|2.687733|2.891631|4.736824|4.544984|8.425794|5.669520|0.126513|5.768677|12.369578|17.687897|8.652004|6.331476|6.168969|7.455063|0.132131|0.123267|6.752584|7.037069|6.812041|8.519504|6.893151|4.909559|4.124977|4.205670|5.235010|7.274251|18.580897|24.721753|3.744102|1.838726|0.042250|0.046188|0.048189|0.048882|0.058119|0.072009|0.065950|0.082885|0.083769|0.074041|0.090931|0.135737|0.130709|0.500000|
|1.836946|3.408038|2.194418|2.203286|2.526580|3.031498|2.991304|2.492239|6.309355|3.241344|3.693136|6.063623|6.435702|13.788461|6.873654|0.138701|6.557701|12.311679|17.608022|8.820800|7.047799|5.631167|6.010485|0.105901|0.106878|4.718452|5.501113|6.454133|8.614175|5.721779|4.671706|3.794694|3.558145|3.942502|4.988681|11.057570|24.275646|4.354323|2.085786|0.046282|0.051598|0.052956|0.055048|0.066620|0.083445|0.078701|0.101937|0.111788|0.092557|0.109075|0.136906|0.161134|0.301336|0.500000|
|1.754117|3.344167|2.163024|2.272508|2.687719|3.118623|2.838538|2.359473|5.541152|2.697637|4.047266|6.775904|7.024510|14.744813|6.608587|0.150495|4.691861|6.569514|6.891402|8.794087|17.650506|8.978637|7.613435|0.126849|0.143880|4.860230|5.515799|3.701727|5.606406|3.358722|2.922926|2.580500|2.525996|2.780427|3.233416|7.733636|17.681974|4.913549|2.352645|0.044551|0.048745|0.049777|0.057525|0.061108|0.069664|0.067434|0.079467|0.116020|0.109976|0.119097|0.107795|0.116459|0.159703|0.215825|0.500000|
|1.737793|3.344004|2.151371|2.296915|2.710483|3.033595|2.710599|2.294150|5.080913|2.464277|3.801013|6.689621|6.165833|10.172989|6.844413|0.185209|4.500086|5.829359|5.447824|8.810788|17.496349|8.908535|9.419375|0.144506|0.206929|5.685557|6.814426|3.292867|5.126051|2.936883|2.522315|2.247207|2.238310|2.504607|2.908593|7.308263|15.448328|5.076337|2.463072|0.044390|0.047555|0.049498|0.058831|0.058974|0.065378|0.061580|0.070589|0.101100|0.105635|0.127526|0.110778|0.107593|0.132367|0.144034|0.304218|0.500000|
|1.476744|2.757305|1.732851|1.783865|2.018648|2.266145|2.156362|1.876102|4.202671|2.172730|2.688705|4.284177|3.952876|7.585294|4.408785|0.107553|3.751279|5.987011|6.526763|6.690934|8.741862|17.625406|12.428913|0.224022|0.181204|6.949148|5.746560|3.602002|5.265672|3.640687|3.086803|2.856756|2.987029|3.463909|3.912560|9.807748|18.909401|3.643488|1.816523|0.037985|0.041016|0.042200|0.045949|0.049882|0.057598|0.054956|0.064761|0.076826|0.072680|0.081328|0.092391|0.090646|0.207218|0.174957|0.212461|0.173083|0.500000|
|1.444581|2.730563|1.716240|1.802118|2.056913|2.261326|2.091514|1.823739|3.959279|2.009704|2.708817|4.275209|3.774098|7.073790|4.008420|0.103957|3.225946|4.689723|4.565456|5.449702|8.771980|17.626258|12.360451|0.222951|0.224322|5.574966|4.890869|2.855171|4.378408|2.784041|2.440202|2.272817|2.342460|2.631668|2.907740|7.230319|15.660393|3.817047|1.920066|0.037316|0.039926|0.040963|0.046837|0.047887|0.053253|0.051352|0.058575|0.075655|0.075862|0.081480|0.081141|0.079634|0.128998|0.125753|0.212364|0.215666|0.301345|0.500000|
|1.480005|2.733341|1.699495|1.722943|1.908235|2.125171|2.075782|1.843243|4.041087|2.138471|2.406366|3.922700|3.488242|6.085677|4.434497|0.113471|4.170830|6.955788|6.497535|6.601548|5.676606|6.907302|12.404983|0.224352|0.181004|17.656955|8.742953|4.234475|6.075676|4.293092|3.345231|3.064979|3.344017|4.276623|5.161589|16.381345|19.379290|3.381688|1.700230|0.038163|0.040718|0.042955|0.044485|0.049653|0.058561|0.053409|0.063525|0.067135|0.063538|0.078524|0.111003|0.095104|0.235885|0.140350|0.127162|0.131593|0.207832|0.142655|0.500000|
|1.454416|2.701995|1.670196|1.708825|1.882919|2.052710|1.982705|1.781875|3.759303|1.973376|2.288173|3.749000|3.180657|5.312064|4.076016|0.114248|3.710710|5.495063|4.579282|5.425483|4.883667|5.574922|12.362478|0.222331|0.224833|17.624482|8.777321|3.394815|5.194821|3.268609|2.656737|2.448764|2.626778|3.206930|3.718914|11.098186|16.115579|3.373993|1.716801|0.037711|0.039602|0.042261|0.044530|0.047734|0.054742|0.049489|0.057308|0.062171|0.061145|0.077476|0.104723|0.085244|0.140245|0.104206|0.107477|0.128356|0.142943|0.126471|0.301754|0.500000|
|1.749235|3.310729|2.093950|2.173647|2.459586|2.720314|2.563167|2.242697|4.821697|2.426693|3.102543|5.523074|4.748349|7.183300|7.077544|0.228215|5.408857|6.848543|5.498394|8.787361|6.800596|5.683640|9.392585|0.144180|0.205356|8.920308|17.511987|3.815130|5.952995|3.287619|2.679253|2.359677|2.393363|2.790632|3.368144|9.279969|15.773756|4.422897|2.189390|0.044821|0.047235|0.050969|0.055890|0.058849|0.067253|0.059640|0.069358|0.081427|0.081866|0.118023|0.153088|0.116947|0.140641|0.123249|0.139310|0.199432|0.132272|0.127748|0.173350|0.217255|0.500000|
|1.768308|3.281067|2.064151|2.081050|2.312826|2.610322|2.570656|2.263088|5.012722|2.610574|2.910605|5.060927|4.474312|6.992046|6.903832|0.187206|6.871914|9.939009|7.061457|8.737212|5.512187|4.888527|7.635030|0.127216|0.143613|9.024063|17.600442|5.342665|7.910438|4.443307|3.369996|2.885645|2.939340|3.565312|4.627894|13.944220|18.511971|4.024629|1.988365|0.045145|0.048063|0.052115|0.053089|0.060681|0.073210|0.063295|0.076455|0.078783|0.074477|0.106525|0.205377|0.137476|0.187584|0.141333|0.123102|0.139224|0.128912|0.107739|0.214677|0.212705|0.303591|0.500000|
|1.820117|3.192784|1.976971|1.867406|1.999123|2.336150|2.550702|2.297638|5.511356|3.396243|2.489211|3.652431|3.089181|5.809625|3.225938|0.077362|3.998494|6.872020|4.310642|3.254303|2.760998|2.579052|3.263012|0.062621|0.060755|2.683325|2.900189|7.205048|12.500594|8.938950|17.765167|8.929407|5.644089|4.956649|5.694682|9.578381|53.823717|3.292750|1.631326|0.046056|0.052208|0.053447|0.046983|0.065974|0.091165|0.084543|0.115529|0.075390|0.061832|0.070626|0.100518|0.116081|0.118281|0.123550|0.078723|0.067678|0.078426|0.063826|0.082098|0.067271|0.070510|0.086490|0.500000|
|1.303045|2.306295|1.395414|1.354948|1.440606|1.605257|1.668866|1.541318|3.342734|1.945352|1.720476|2.527295|2.104192|3.929228|2.260593|0.056915|2.499171|4.179506|3.078481|2.504904|2.280885|2.374474|3.144474|0.064130|0.057419|2.547318|2.439362|3.548928|5.651741|4.929167|5.646268|8.918076|17.754968|8.920157|5.678842|9.610286|53.801268|2.461998|1.257762|0.033831|0.036866|0.037797|0.035045|0.043453|0.053139|0.050450|0.060283|0.050469|0.044800|0.049698|0.066330|0.066708|0.097192|0.084112|0.063000|0.056313|0.074849|0.060003|0.082078|0.066156|0.059534|0.071174|0.124243|0.500000|
|1.326634|2.373647|1.443919|1.416883|1.518660|1.688775|1.730348|1.585417|3.436956|1.949123|1.828521|2.772146|2.344300|4.280256|2.651732|0.067106|2.904179|5.024569|3.796421|3.096628|2.748209|2.959337|4.117459|0.084813|0.073168|3.530189|3.196962|4.073043|6.119213|5.634931|4.955361|5.645988|8.875002|17.746199|8.968450|16.823994|31.534735|2.617982|1.334654|0.034417|0.037088|0.038643|0.036676|0.044188|0.053746|0.049702|0.059578|0.052722|0.047701|0.055096|0.078348|0.073757|0.129794|0.096492|0.072823|0.067104|0.094465|0.072512|0.121460|0.092193|0.075653|0.094894|0.107642|0.213149|0.500000|
|2.572609|5.623711|3.637255|4.941723|5.881466|4.417703|3.418534|3.186363|5.112769|2.405375|4.210630|4.993026|2.983457|4.889962|2.595308|0.076578|2.300784|2.728740|2.012019|2.248852|2.317183|1.990936|2.543833|0.047648|0.054470|1.820807|2.059735|1.809936|3.213273|1.611161|1.523513|1.383379|1.322437|1.376107|1.514998|3.514187|10.373422|16.989691|17.650889|0.066854|0.068165|0.067691|0.146623|0.075171|0.064048|0.065195|0.061534|0.098169|0.139830|0.104341|0.061623|0.066259|0.050558|0.057124|0.066495|0.070455|0.051224|0.055142|0.047312|0.048014|0.060973|0.054461|0.043619|0.034324|0.036591|0.500000|
|3.130950|7.184366|4.630494|6.811258|7.075013|4.797328|3.831922|3.769150|5.482661|2.605433|4.090715|4.606649|2.762114|4.586272|2.394958|0.069296|2.207097|2.622832|1.898525|2.062130|2.076519|1.796161|2.293739|0.043188|0.048413|1.666509|1.883043|1.773331|3.198716|1.577283|1.510645|1.370034|1.297377|1.336693|1.467515|3.362495|10.386390|16.432160|17.588125|0.081199|0.083039|0.079328|0.223886|0.087351|0.069224|0.072460|0.065160|0.098185|0.127518|0.095589|0.059192|0.065088|0.047740|0.054205|0.059979|0.061475|0.046997|0.049295|0.043871|0.043940|0.054811|0.050609|0.043733|0.033702|0.035356|0.299874|0.500000|
|3.115856|7.170388|4.594671|6.783687|6.967049|4.707289|3.775164|3.726343|5.411614|2.565458|4.004542|4.890658|2.881692|4.607759|2.581821|0.077289|2.360308|2.751152|1.973965|2.191208|2.178187|1.873186|2.434798|0.045572|0.051948|1.783809|2.040422|1.842490|3.327984|1.622379|1.532290|1.384330|1.319182|1.373240|1.518154|3.524375|10.373703|16.422740|17.580806|0.081005|0.079529|0.081745|0.228164|0.086513|0.070019|0.069349|0.064203|0.092677|0.120873|0.107645|0.064576|0.068647|0.049565|0.055302|0.061523|0.065513|0.048509|0.051055|0.046407|0.047401|0.060532|0.054991|0.044055|0.034169|0.036444|0.299934|0.298865|0.500000|
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