Version2.0
2020-07-31T11:31:09Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
22-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC1CC[NH+](CC1)[C@H](C)CNC(=O)Nc2cccc(c2)C(=O)NCC(=O)OC C65411032
RHF
6-31G(d)
(6D,7F)
CC1CC[NH+](CC1)[C@H](C)CNC(=O)Nc2cccc(c2)C(=O)NCC(=O)OC
C01[X(C20H31N4O4)]
171
C1
482
COC(=O)CNC(=O)c1cccc(c1)NC(=O)NC[C@H]([NH+]1CCC(CC1)C)C
COC(=O)CNC(=O)c1cccc(c1)NC(=O)NC[C@H]([NH+]1CCC(CC1)C)C
COC(=O)CNC(=O)c1cccc(NC(=O)NC[C@@H](C)[NH+]2CCC(C)CC2)c1
InChIKey=PKVILSPPZCHRKA-OAHLLOKOSA-O
InChI=1S/C20H30N4O4/c1-14-7-9-24(10-8-14)15(2)12-22-20(27)23-17-6-4-5-16(11-17)19(26)21-13-18(25)28-3/h4-6,11,14-15H,7-10,12-13H2,1-3H3,(H,21,26)(H2,22,23,27)/p+1/t15-/m1/s1
InChI=1/C20H30N4O4/c1-14-7-9-24(10-8-14)15(2)12-22-20(27)23-17-6-4-5-16(11-17)19(26)21-13-18(25)28-3/h4-6,11,14-15H,7-10,12-13H2,1-3H3,(H,21,26)(H2,22,23,27)/p+1/t15-/m1/s1/fC20H31N4O4/h21-24H/q+1
CC1CC[NH+](CC1)[C@H](C)CNC(=O)Nc2cccc(c2)C(=O)NCC(=O)OC
C01[X(C20H31N4O4)]
171
C01
482
COC(=O)CNC(=O)c1cccc(c1)NC(=O)NC[C@H]([NH+]1CCC(CC1)C)C
COC(=O)CNC(=O)[C]1[CH][CH][CH][C]([CH]1)N[C]([O])NC[C@H]([NH]1CC[C@H](CC1)C)C
COC(=O)CNC(=O)[C]1[CH][CH][CH][C]([CH]1)N[C]([O])NC[C@@H](C)[NH]2CC[C@@H](C)CC2
InChIKey=YEAULIFSECEGIQ-OAHLLOKOSA-N
InChI=1S/C20H31N4O4/c1-14-7-9-24(10-8-14)15(2)12-22-20(27)23-17-6-4-5-16(11-17)19(26)21-13-18(25)28-3/h4-6,11,14-15,24H,7-10,12-13H2,1-3H3,(H,21,26)(H2,22,23,27)/t15-/m1/s1
InChI=1/C20H31N4O4/c1-14-7-9-24(10-8-14)15(2)12-22-20(27)23-17-6-4-5-16(11-17)19(26)21-13-18(25)28-3/h4-6,11,14-15,24H,7-10,12-13H2,1-3H3,(H,21,26)(H2,22,23,27)/t15-/m1/s1/f/h21-23H
2676.0525904826
-1292.5676838
1-A
16718.0772
105
377
482
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.02223 0.04718 0.07870 0.08840 0.10796 0.11193 0.12078 0.12363 0.12972 0.13813 0.15124 0.15407 0.16620 0.16843 0.17341 0.17457 0.17781 0.18077 0.19021 0.19636 0.19784 0.20297 0.20509 0.21119 0.22023 0.22505 0.23115 0.23912 0.23940 0.24064 0.24253 0.25115 0.25597 0.25629 0.25952 0.26120 0.26691 0.28031 0.28240 0.28602 0.29214 0.29698 0.30474 0.30914 0.32491 0.33269 0.33457 0.34006 0.34319 0.35141 0.35829 0.36905 0.37364 0.39427 0.39967 0.41778 0.42940 0.44209 0.46331 0.48291 0.49242 0.51857 0.53053 0.54570 0.54992 0.56624 0.57452 0.59070 0.59817 0.62738 0.62800 0.63297 0.63691 0.64439 0.64999 0.65566 0.65932 0.66933 0.67463 0.68712 0.69090 0.69543 0.69844 0.70974 0.71453 0.71606 0.73314 0.73622 0.73754 0.74095 0.74592 0.75062 0.75712 0.76210 0.76535 0.77906 0.78373 0.80147 0.80454 0.81067 0.82155 0.82658 0.83448 0.83746 0.84051 0.85280 0.87078 0.87496 0.88094 0.88175 0.89644 0.90518 0.90997 0.91901 0.92058 0.92903 0.93527 0.93972 0.94922 0.96268 0.96989 0.97172 0.98418 0.98794 0.99276 0.99828 1.00426 1.00582 1.01343 1.01527 1.02111 1.02491 1.02738 1.03124 1.03880 1.04235 1.05015 1.05255 1.05913 1.06280 1.06593 1.06777 1.06900 1.06999 1.08244 1.09050 1.09184 1.10123 1.10583 1.11452 1.11532 1.12507 1.12681 1.13115 1.13637 1.14465 1.14831 1.15008 1.16059 1.16578 1.17046 1.17486 1.18691 1.19685 1.20291 1.20403 1.21054 1.21925 1.25111 1.26035 1.26791 1.29063 1.29203 1.30255 1.30541 1.31421 1.32623 1.34247 1.34307 1.35820 1.36328 1.38039 1.40372 1.41244 1.42925 1.44801 1.45856 1.46357 1.47212 1.48236 1.49732 1.51495 1.52217 1.52954 1.54209 1.56155 1.58017 1.58308 1.58763 1.59127 1.60406 1.61197 1.61933 1.65104 1.66314 1.66601 1.67928 1.69248 1.69547 1.70079 1.70795 1.72824 1.73038 1.75836 1.79635 1.79986 1.80683 1.81478 1.85526 1.87845 1.88133 1.89285 1.90164 1.91197 1.91689 1.92445 1.95150 1.96655 1.96872 1.98003 1.98836 1.99329 2.00176 2.01799 2.03176 2.04112 2.05269 2.06589 2.06743 2.07554 2.08596 2.08782 2.09166 2.10247 2.10927 2.11294 2.11950 2.12602 2.13420 2.13890 2.14611 2.15649 2.16516 2.16900 2.17435 2.18374 2.20931 2.21825 2.22511 2.23019 2.24076 2.24703 2.25785 2.26173 2.27230 2.28411 2.30224 2.31017 2.31589 2.32301 2.33350 2.34420 2.35481 2.36430 2.36851 2.38210 2.38825 2.38911 2.39741 2.40277 2.40641 2.42235 2.43000 2.46203 2.48163 2.48654 2.49550 2.51433 2.52700 2.52948 2.54000 2.55065 2.55620 2.57343 2.58263 2.58553 2.59042 2.60413 2.61289 2.62775 2.65257 2.66106 2.66937 2.67990 2.69754 2.70156 2.71324 2.74872 2.76116 2.76924 2.77092 2.78818 2.79494 2.80376 2.83809 2.84733 2.87164 2.88308 2.89224 2.90084 2.90685 2.93007 2.93819 2.95712 2.96857 2.98332 2.99063 2.99377 3.00974 3.02141 3.02532 3.04652 3.06264 3.08464 3.10363 3.11208 3.12711 3.15605 3.23988 3.26633 3.28076 3.31082 3.34507 3.45081 3.45937 3.50113 3.53573 3.57241 3.78121 4.31655 4.34537 4.36710 4.37269 4.39223 4.43076 4.44241 4.48561 4.50319 4.50837 4.53294 4.54471 4.57714 4.58801 4.59454 4.65058 4.66151 4.68096 4.70832 4.74856 4.76501 4.82957 4.84883 4.86577 4.89232 4.92247 4.95292 5.12503
11.99631
13.4809 1.2021 -2.7473
13.8105
|XX|YY|ZZ|XY|XZ|YZ|
-42.7979 -120.3375 -157.0707 8.9373 -10.6248 -3.1272
|XX|YY|ZZ|XY|XZ|YZ|
63.9375 -13.6021 -50.3353 8.9373 -10.6248 -3.1272
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
55.9384 79.5973 -13.4838 59.8880 -117.3144 -69.7575 11.9129 -10.2027 -1.0749 -38.9550
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-11056.9011 -4209.7221 -807.2774 1188.0291 33.8856 140.3994 7.3904 13.5115 -20.4234 -2976.7645 -2602.3061 -880.0643 -1.9939 -108.1110 9.7364
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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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
9.9769 13.9469 18.7273 29.0614 44.4302 53.0801 62.4871 65.2213 76.9175 86.8177 106.5206 128.4281 151.3089 153.7708 179.0082 186.0795 198.8168 209.5518 229.5687 243.2125 244.6689 251.9072 262.8144 274.6933 280.0157 293.3266 293.9212 309.0100 330.4930 346.8446 354.1563 371.5751 414.6577 440.9103 459.3294 463.4967 488.8271 498.4612 511.1965 521.5666 524.5083 539.4382 573.7709 577.6152 614.8555 634.8338 649.9402 697.1985 725.3982 753.0146 772.1883 797.7071 828.8539 848.4942 862.3449 876.9076 887.4093 905.7105 921.1111 942.9900 970.0832 992.1146 999.8962 1011.4906 1045.5502 1046.3858 1049.1253 1053.3889 1067.4514 1075.0996 1089.1729 1094.1652 1109.2623 1111.0550 1120.2329 1128.9274 1130.5347 1144.5052 1176.0349 1202.8754 1204.3358 1221.2505 1237.5210 1240.8279 1245.1515 1249.0413 1259.6743 1275.8270 1296.8235 1304.7602 1309.5348 1331.7511 1336.7557 1359.7864 1363.7842 1380.1738 1390.3848 1396.4946 1413.1290 1433.9321 1436.6162 1443.3279 1457.7804 1459.3467 1472.8645 1480.3087 1505.2570 1539.1550 1542.7181 1550.8642 1559.2524 1564.9636 1573.0743 1574.7512 1583.8885 1599.4977 1618.2164 1624.7674 1635.0414 1637.4673 1639.5602 1639.9817 1640.9798 1641.9351 1642.6134 1643.1797 1644.7923 1646.2873 1647.1433 1653.2758 1661.0664 1680.8434 1708.3855 1721.8190 1745.5305 1792.3669 1818.8161 1876.7807 1918.4521 2006.5725 3177.2268 3208.8233 3216.8883 3225.4845 3230.3511 3245.9894 3259.4069 3260.4084 3260.8221 3267.3082 3271.2913 3278.4426 3280.2998 3283.2644 3286.0858 3286.2866 3301.7292 3307.2608 3314.5047 3322.9740 3341.4411 3346.8203 3367.8088 3371.3606 3384.7012 3400.8322 3447.6318 3449.6080 3863.9374 3877.5834 3892.4129
4.5286 4.4882 5.3635 3.9538 5.3774 4.3158 4.2484 4.3509 4.4507 5.5614 4.7649 3.7755 3.9713 1.2785 3.7437 2.6911 3.4330 3.6529 4.1235 3.1294 1.3927 2.1458 1.8133 1.7924 4.1803 1.3775 2.8681 1.5607 2.5405 2.6740 3.2858 6.3733 3.0627 6.7671 2.9844 2.0726 3.6721 2.9725 2.7955 1.3426 2.5362 1.3951 3.6490 2.8609 3.7639 2.9100 2.6359 5.2908 6.3821 2.8836 4.6315 2.8702 2.8321 3.2762 8.8092 1.5218 2.3589 2.4828 2.8983 2.2152 2.0317 3.0494 2.4933 2.1997 1.8596 1.5884 1.4365 1.3799 3.4853 1.6621 1.6441 5.9761 5.4829 2.7223 1.3751 2.1620 2.1683 2.7517 2.4321 2.0923 2.8749 2.5399 2.4321 1.8511 1.3610 2.7834 2.1717 2.7289 1.2674 2.2053 1.7522 1.4558 1.4815 1.3846 1.6781 1.4633 1.4322 2.0156 1.2504 1.3252 1.7815 1.4869 1.3788 1.2375 1.3085 1.2119 1.2818 1.2991 1.4466 1.3200 2.0981 1.4884 1.3125 1.3170 1.2466 3.0833 1.1095 1.1047 1.1179 1.3273 1.0870 1.0932 1.0949 1.0468 1.1654 1.0619 1.2358 1.0636 1.2085 1.1713 1.1095 1.8264 1.2475 2.1591 2.4232 5.3660 5.3049 5.7943 10.2156 11.2151 1.0851 1.0379 1.0651 1.0627 1.0371 1.0614 1.0698 1.0682 1.0293 1.0980 1.0895 1.0982 1.1027 1.0824 1.1044 1.0797 1.1041 1.1022 1.1052 1.1090 1.1100 1.1096 1.1094 1.0903 1.0921 1.0975 1.0877 1.0875 1.0790 1.0792 1.0788
0.0003 0.0005 0.0011 0.0020 0.0063 0.0072 0.0098 0.0109 0.0155 0.0247 0.0319 0.0367 0.0536 0.0178 0.0707 0.0549 0.0800 0.0945 0.1280 0.1091 0.0491 0.0802 0.0738 0.0797 0.1931 0.0698 0.1460 0.0878 0.1635 0.1895 0.2428 0.5185 0.3103 0.7751 0.3710 0.2623 0.5170 0.4351 0.4304 0.2152 0.4111 0.2392 0.7078 0.5624 0.8384 0.6910 0.6560 1.5153 1.9786 0.9634 1.6271 1.0761 1.1463 1.3897 3.8597 0.6895 1.0945 1.2000 1.4488 1.1606 1.1265 1.7684 1.4687 1.3260 1.1978 1.0247 0.9316 0.9021 2.3398 1.1319 1.1491 4.2153 3.9749 1.9799 1.0167 1.6234 1.6328 2.1236 1.9819 1.7837 2.4568 2.2319 2.1945 1.6792 1.2433 2.5585 2.0303 2.6171 1.2558 2.2119 1.7704 1.5212 1.5598 1.5084 1.8389 1.6422 1.6312 2.3159 1.4712 1.6054 2.1663 1.8250 1.7263 1.5528 1.6725 1.5646 1.7111 1.8132 2.0285 1.8705 3.0055 2.1477 1.9135 1.9242 1.8426 4.6476 1.7117 1.7182 1.7609 2.0968 1.7217 1.7324 1.7371 1.6628 1.8527 1.6893 1.9699 1.6983 1.9319 1.8862 1.8037 3.0402 2.1451 3.7714 4.3500 10.1568 10.3397 12.0249 22.1522 26.6050 6.4539 6.2964 6.4939 6.5138 6.3766 6.5892 6.6964 6.6902 6.4485 6.9061 6.8697 6.9545 6.9910 6.8747 7.0265 6.8704 7.0913 7.1031 7.1535 7.2147 7.3019 7.3232 7.4139 7.3017 7.3716 7.4790 7.6170 7.6246 9.4910 9.5601 9.6298
0.1657 2.7899 1.1054 0.4502 0.5998 0.9933 2.2892 6.9807 4.3606 7.7052 1.5108 0.8572 15.8341 2.8929 1.1675 9.7638 2.9607 2.7891 11.7191 5.2253 0.5133 2.4492 1.2938 1.3505 5.5477 12.8556 16.4106 18.0771 1.0912 0.5776 31.3773 12.5046 4.1100 13.8862 10.0682 3.5534 0.4148 3.7380 2.8051 175.5716 13.8946 80.9754 9.1819 6.6679 6.2640 7.9472 35.9977 2.2247 39.4475 10.2993 5.9791 21.2787 6.4979 47.4625 36.9504 1.3514 8.2385 24.0024 12.2847 7.0808 0.7172 12.4280 13.3634 23.2728 0.6210 4.7942 0.6330 11.0429 5.4503 4.2386 2.3859 1.5823 32.5357 3.3664 0.0848 3.2627 2.0667 13.9790 9.6823 11.3834 11.9485 8.5953 7.5469 14.6689 3.7438 12.6249 9.9308 3.4686 3.9506 1.1933 10.1826 4.8127 31.6309 32.7881 53.7191 210.6274 193.1897 345.1707 5.0211 3.6748 49.6505 63.5680 11.5505 6.3814 0.5250 2.5631 5.2641 2.2428 1.7542 11.3404 431.8334 0.6472 29.6633 8.8430 21.8223 99.3661 38.9211 6.1503 37.9674 141.5613 8.8014 17.2788 14.2734 6.1867 9.9943 6.5420 41.1703 6.2275 0.4277 3.9495 17.6719 24.9241 220.0110 712.6277 403.7809 150.1065 21.7403 266.9768 457.1502 247.9415 23.6125 16.8005 8.6367 13.2906 5.1950 19.5880 3.9267 14.2746 30.4084 4.5095 10.8450 23.8355 35.5532 31.0902 9.2537 23.6108 3.6477 18.0640 17.2516 26.8576 21.3505 23.1451 19.1223 3.6152 10.9550 11.5123 359.0537 351.4755 16.8933 103.8746 91.0205
0.4464 0.4050 2.0402 2.2441 0.5222 0.9362 1.2816 0.6757 0.3498 0.3928 0.7063 1.5049 1.8866 0.0985 1.0624 0.3833 0.5764 1.0409 0.9600 2.5832 0.5480 0.1749 0.6703 0.9429 0.4244 0.2242 1.6077 2.0761 0.8495 1.5918 0.1121 2.1189 1.7030 1.8073 0.7058 0.4084 0.2162 2.4667 0.5768 5.6486 1.0170 0.9591 0.8962 2.3285 1.2926 2.2023 1.6097 3.2222 2.3239 0.2855 2.5920 5.4390 12.6133 2.6941 0.3424 2.9160 1.3939 0.8318 1.6048 4.1737 1.0093 5.6063 6.4520 5.9912 1.0877 1.8395 1.5860 0.3386 5.4418 0.7830 4.6087 34.7715 1.5565 15.0761 0.9206 0.2607 10.3656 2.1014 5.9558 1.3072 8.9664 2.0766 2.7991 2.2996 1.1387 4.6371 2.9774 5.5717 4.4387 4.0025 6.6056 0.4322 4.9123 7.9872 8.6953 5.6658 5.1045 11.2153 10.7560 11.1936 15.4337 7.8541 1.8364 7.0720 4.0494 4.3516 2.4205 0.9574 4.3366 1.4846 2.0947 2.7595 3.6034 6.3815 2.6175 7.1379 5.1148 8.9027 8.0208 6.5816 2.8720 8.6798 8.8125 19.5981 16.6868 20.1401 10.2045 11.1575 4.8436 4.1767 7.3838 1.5573 4.6904 1.9349 9.7759 9.9768 47.3064 17.1358 22.7356 3.1857 97.3702 59.0222 62.3029 143.3649 70.8251 87.8950 35.9698 72.9408 103.3702 42.5695 36.0585 83.7260 89.9362 44.2715 47.8078 153.8931 34.3665 35.0591 92.6461 52.4024 40.3656 44.2553 79.9508 67.7792 64.3575 182.2317 135.8710 11.6331 18.0735 120.4641 31.4839
0.7448 0.7271 0.7365 0.7351 0.7492 0.7415 0.6696 0.7247 0.6989 0.7452 0.6501 0.7494 0.6145 0.7313 0.5735 0.4586 0.5637 0.5891 0.7408 0.3535 0.1873 0.3835 0.4136 0.2977 0.5843 0.5074 0.1677 0.7394 0.1283 0.1613 0.2857 0.6191 0.2403 0.3140 0.2659 0.2272 0.6711 0.0709 0.5934 0.4801 0.7433 0.6963 0.5187 0.4402 0.4031 0.6055 0.7420 0.5466 0.3585 0.6583 0.2783 0.0570 0.1075 0.6861 0.3810 0.7498 0.2838 0.6139 0.3388 0.2888 0.7305 0.3820 0.1803 0.1850 0.7493 0.6075 0.7331 0.7401 0.3534 0.5439 0.7380 0.1000 0.7283 0.4050 0.6784 0.7459 0.7001 0.5690 0.7213 0.6340 0.2442 0.4194 0.5624 0.0712 0.7430 0.3159 0.5922 0.2414 0.7500 0.2100 0.5522 0.6790 0.5451 0.5639 0.3924 0.4290 0.1234 0.0954 0.7488 0.7179 0.2030 0.4074 0.6323 0.5762 0.7499 0.7464 0.7479 0.6618 0.7498 0.5635 0.7385 0.6577 0.6971 0.6519 0.5141 0.5534 0.7185 0.6611 0.5952 0.7349 0.7043 0.7466 0.7106 0.7500 0.6602 0.7082 0.7094 0.7484 0.7477 0.7464 0.7456 0.6424 0.3195 0.2564 0.5153 0.5521 0.6732 0.4007 0.1448 0.4061 0.4047 0.0175 0.1364 0.0546 0.0095 0.0484 0.7072 0.1257 0.0090 0.4944 0.1529 0.7374 0.7488 0.1286 0.6702 0.1232 0.7491 0.6725 0.5529 0.6777 0.7334 0.7500 0.6681 0.5306 0.7018 0.1381 0.2655 0.5017 0.1402 0.2150 0.1313
0.8538 0.8420 0.8482 0.8474 0.8566 0.8515 0.8021 0.8404 0.8227 0.8540 0.7879 0.8568 0.7612 0.8448 0.7290 0.6288 0.7210 0.7414 0.8511 0.5223 0.3155 0.5544 0.5852 0.4588 0.7376 0.6732 0.2873 0.8502 0.2275 0.2778 0.4444 0.7647 0.3875 0.4779 0.4201 0.3702 0.8032 0.1324 0.7448 0.6488 0.8527 0.8210 0.6831 0.6113 0.5746 0.7543 0.8519 0.7068 0.5278 0.7939 0.4354 0.1078 0.1942 0.8139 0.5518 0.8570 0.4421 0.7608 0.5062 0.4481 0.8443 0.5529 0.3055 0.3123 0.8567 0.7558 0.8460 0.8506 0.5222 0.7046 0.8493 0.1818 0.8428 0.5765 0.8084 0.8544 0.8236 0.7253 0.8381 0.7760 0.3925 0.5909 0.7199 0.1330 0.8526 0.4802 0.7438 0.3890 0.8571 0.3471 0.7115 0.8088 0.7056 0.7212 0.5637 0.6004 0.2197 0.1742 0.8564 0.8358 0.3375 0.5789 0.7747 0.7311 0.8571 0.8548 0.8558 0.7965 0.8570 0.7209 0.8496 0.7935 0.8215 0.7893 0.6791 0.7125 0.8362 0.7960 0.7462 0.8472 0.8265 0.8549 0.8308 0.8571 0.7953 0.8292 0.8300 0.8561 0.8557 0.8548 0.8543 0.7823 0.4843 0.4082 0.6802 0.7114 0.8047 0.5722 0.2530 0.5776 0.5762 0.0343 0.2400 0.1036 0.0189 0.0924 0.8285 0.2233 0.0179 0.6616 0.2652 0.8489 0.8563 0.2279 0.8025 0.2194 0.8565 0.8042 0.7121 0.8079 0.8462 0.8571 0.8011 0.6934 0.8248 0.2428 0.4196 0.6682 0.2460 0.3539 0.2322
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
6 6 6 6 7 1 6 6 6 1 6 6 7 6 8 7 6 6 6 6 6 6 6 8 7 6 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 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
7185.7485 23391.4157 28896.2374
0.99999 -0.00473 -0.00149 0.00472 0.99997 -0.00579 0.00152 0.00578 0.99998
1
0.01205 0.00370 0.00300
0.25116 0.07715 0.06246
14.35 20.07 26.94 41.81 63.93 76.37 89.91 93.84 110.67 124.91 153.26 184.78 217.70 221.24 257.55 267.73 286.05 301.50 330.30 349.93 352.02 362.44 378.13 395.22 402.88 422.03 422.89 444.60 475.51 499.03 509.55 534.61 596.60 634.37 660.87 666.87 703.31 717.17 735.50 750.42 754.65 776.13 825.53 831.06 884.64 913.38 935.12 1003.11 1043.69 1083.42 1111.01 1147.72 1192.54 1220.79 1240.72 1261.67 1276.78 1303.12 1325.27 1356.75 1395.73 1427.43 1438.63 1455.31 1504.31 1505.52 1509.46 1515.59 1535.82 1546.83 1567.08 1574.26 1595.98 1598.56 1611.77 1624.27 1626.59 1646.69 1692.05 1730.67 1732.77 1757.11 1780.52 1785.27 1791.50 1797.09 1812.39 1835.63 1865.84 1877.26 1884.13 1916.09 1923.29 1956.43 1962.18 1985.76 2000.45 2009.24 2033.18 2063.11 2066.97 2076.63 2097.42 2099.67 2119.12 2129.83 2165.73 2214.50 2219.63 2231.35 2243.42 2251.63 2263.30 2265.72 2278.86 2301.32 2328.25 2337.68 2352.46 2355.95 2358.96 2359.57 2361.00 2362.38 2363.35 2364.17 2366.49 2368.64 2369.87 2378.70 2389.90 2418.36 2457.99 2477.31 2511.43 2578.82 2616.87 2700.27 2760.22 2887.01 4571.32 4616.78 4628.38 4640.75 4647.75 4670.25 4689.56 4691.00 4691.60 4700.93 4706.66 4716.95 4719.62 4723.89 4727.94 4728.23 4750.45 4758.41 4768.83 4781.02 4807.59 4815.33 4845.53 4850.64 4869.83 4893.04 4960.37 4963.22 5559.34 5578.98 5600.31
0.550678
0.577962
0.578906
0.488703
-1292.017005
-1291.989722
-1291.988777
-1292.078981
3.025457D-04
MUNgauss
RevisionA2.0
retrievium
31-Jul-2020
DUDE CC1CC[NH+](CC1)[C@H](C)CNC(=O)Nc2cccc(c2)C(=O)NCC(=O)OC C65411032
RHF
6-31G(d)
(6D,10F)
C1
391.234531
|X|Y|Z|
60.317969 25.115007 111.574697
55.290253
17
|36.858105|
|12.468615|36.858105|
|7.534710|12.431409|36.858105|
|4.894552|7.501434|12.489041|36.858105|
|4.385086|6.458609|7.662633|12.706245|53.358707|
|4.398595|6.023581|7.276886|9.298349|25.422919|0.500000|
|4.894708|7.513356|6.533873|7.718215|17.281981|0.262877|36.858105|
|7.524154|12.430352|7.624476|6.539750|10.458531|0.205519|12.490810|36.858105|
|3.255348|4.308819|4.945622|7.563267|17.095325|0.260497|7.465352|4.925673|36.858105|
|3.066113|3.949836|4.850839|7.599623|12.497237|0.215803|5.598208|4.184466|17.625235|0.500000|
|2.938411|3.834369|4.085744|5.805261|10.246934|0.158637|6.475563|4.302787|12.480994|0.247360|36.858105|
|2.855169|3.544584|3.880489|5.009207|10.286653|0.214498|5.825176|4.240418|12.369721|0.248554|7.509172|36.858105|
|2.728977|3.255008|3.697671|4.503974|8.175786|0.196609|4.562628|3.741567|7.563050|0.203551|4.992134|13.112627|53.358707|
|2.999312|3.490452|3.974983|4.470425|7.866223|0.215353|4.542038|4.041764|5.834006|0.156165|4.048726|7.767864|19.046317|36.858105|
|3.643236|4.310565|4.817415|5.153306|9.553435|0.304594|5.669813|5.266473|5.927341|0.149077|4.127326|6.942321|11.599655|15.641154|73.516695|
|2.636905|2.929513|3.320668|3.563898|5.686912|0.143956|3.468755|3.253313|4.221377|0.118792|3.195222|5.219150|11.239623|14.153642|15.022102|53.358707|
|2.679321|2.851781|3.198910|3.219487|4.883476|0.122306|3.107166|3.097843|3.407847|0.095605|2.689900|3.896489|7.111163|7.806128|12.090734|18.173175|36.858105|
|2.331907|2.424852|2.629685|2.623285|3.945795|0.094846|2.621558|2.635728|2.798285|0.077690|2.306257|3.212729|5.538136|5.354706|8.607900|10.666515|13.759786|36.858105|
|2.259500|2.278458|2.443009|2.366237|3.457765|0.081613|2.345839|2.426892|2.404874|0.066850|2.027570|2.660266|4.353758|4.016184|6.910300|7.012612|7.960101|13.754260|36.858105|
|2.474590|2.438727|2.636886|2.474831|3.518002|0.083076|2.383950|2.533348|2.379513|0.066539|2.005050|2.542305|4.078247|3.760275|6.782404|6.180355|6.880523|7.926753|13.758861|36.858105|
|2.903425|2.875710|3.213703|2.957883|4.136685|0.099765|2.732719|2.936347|2.722922|0.076831|2.243071|2.844459|4.600033|4.375814|8.145150|6.997922|7.934818|6.854966|7.930524|13.704486|36.858105|
|3.055921|3.182418|3.673784|3.510187|5.055583|0.127321|3.193849|3.323315|3.337536|0.094781|2.638062|3.552313|6.076478|6.313865|11.428785|10.654894|13.786797|7.943855|6.894627|7.946693|13.754186|36.858105|
|3.197769|3.038744|3.425740|2.997797|3.991064|0.093887|2.661533|2.950485|2.562665|0.072718|2.145998|2.564480|3.977928|3.601007|6.934187|5.307873|5.087740|4.449314|4.994423|7.440796|12.654929|7.759671|36.858105|
|3.878552|3.641091|4.245862|3.524806|4.527920|0.106506|2.990633|3.395830|2.806818|0.079813|2.334202|2.719011|4.135063|3.709709|7.408333|5.163533|4.604117|3.838917|4.011830|5.268776|8.065876|6.885744|15.786477|73.516695|
|2.765385|2.580043|2.835465|2.506562|3.317417|0.075917|2.255966|2.488460|2.172996|0.061676|1.866471|2.174831|3.320122|2.897258|5.458799|4.283099|3.959488|3.747112|4.429631|6.509364|7.841464|5.239971|14.193065|15.164017|53.358707|
|2.758490|2.506457|2.732697|2.374758|3.066179|0.068618|2.108761|2.347534|2.001203|0.056884|1.749138|1.963135|2.926721|2.482134|4.702593|3.558674|3.109309|2.930824|3.321285|4.372207|5.036513|3.918932|7.851731|12.337882|18.018357|36.858105|
|2.287438|2.096360|2.246400|2.000574|2.608986|0.057720|1.811672|1.988313|1.737172|0.049324|1.541135|1.719116|2.551909|2.127723|3.961338|3.076991|2.654498|2.599328|2.993519|3.792057|3.965597|3.164376|5.179641|8.039631|10.807046|12.610037|36.858105|
|2.077145|1.932630|2.063379|1.871188|2.476273|0.054924|1.719321|1.865471|1.669474|0.047356|1.481877|1.674411|2.503956|2.088211|3.837824|3.071285|2.676102|2.699356|3.196424|4.037739|3.955970|3.114883|4.758965|7.053355|9.729937|7.978073|16.006300|73.516695|
|2.197546|1.994079|2.118469|1.880511|2.427080|0.052995|1.698694|1.867493|1.617060|0.045898|1.452092|1.584468|2.319707|1.904741|3.553765|2.711076|2.278085|2.217430|2.488378|3.022689|3.179886|2.666291|4.023217|6.724640|7.280379|8.167384|14.522355|15.263344|73.516695|
|1.896094|1.737340|1.828892|1.649895|2.145149|0.046535|1.509499|1.642617|1.447206|0.041029|1.312164|1.425682|2.079759|1.689308|3.121966|2.410729|2.004252|1.984065|2.225354|2.623375|2.668964|2.280261|3.176233|5.285061|5.473547|5.191363|8.146435|12.714464|23.782436|36.858105|
|17.563262|8.793621|6.857930|4.521423|5.214565|0.105292|4.058349|5.478374|2.956391|0.079363|2.706359|2.574405|3.381158|2.695514|5.635183|3.287846|2.463739|2.157855|2.110002|2.327512|2.726853|2.827904|3.079147|6.690408|3.699698|2.792912|2.318887|3.699653|4.026284|1.948410|0.500000|
|17.560096|8.790615|5.481307|4.055242|5.219623|0.105749|4.528037|6.866580|2.954138|0.076259|2.747420|2.643163|3.396974|2.713749|5.790709|3.267488|2.434822|2.163936|2.106548|2.280858|2.605822|2.711436|2.820729|5.859496|3.395442|2.492919|2.114626|3.441555|3.635974|1.787892|0.301930|0.500000|
|17.550242|8.782675|6.832176|4.544966|5.755496|0.124791|4.530325|6.792843|3.167830|0.083443|2.778333|2.868222|3.843828|3.210889|7.060858|3.894712|2.991840|2.592841|2.540269|2.837418|3.387670|3.507210|3.808476|8.414281|4.389581|3.183254|2.576013|4.134187|4.337034|2.074474|0.301642|0.301108|0.500000|
|8.910075|17.484298|8.909198|6.829425|7.770429|0.138337|6.860645|8.914866|4.095323|0.104467|3.908740|3.296188|4.020618|3.052738|6.426172|3.522304|2.489298|2.150839|2.023607|2.144113|2.479973|2.721846|2.608910|5.436322|3.087238|2.230211|1.900300|3.124637|3.250497|1.610681|0.213794|0.213110|0.173482|0.500000|
|6.806056|8.792579|17.562868|8.971710|7.609970|0.146472|4.905539|5.523727|4.115092|0.116825|3.575218|3.282101|4.318105|3.353922|6.876607|3.969451|2.849239|2.384774|2.251215|2.451078|2.966004|3.290152|3.258594|7.218477|3.763761|2.743840|2.260485|3.653202|3.845532|1.864117|0.202711|0.139778|0.166928|0.215824|0.500000|
|6.977477|8.817922|17.521016|8.867850|9.349390|0.213039|5.674286|6.790681|4.632948|0.128163|3.669299|3.887982|5.344323|4.489104|9.993680|5.167575|3.771217|3.016788|2.807550|3.093401|3.926453|4.562794|4.248041|9.846918|4.575168|3.170948|2.533978|4.120405|4.174662|1.998164|0.173112|0.141534|0.207844|0.174017|0.303783|0.500000|
|4.476975|6.720315|8.771128|17.605619|12.364039|0.180950|7.048058|5.753809|6.818726|0.187726|6.294827|4.466674|5.252502|3.687989|7.294989|4.112717|2.737174|2.294931|2.088793|2.170063|2.533622|2.927943|2.578273|5.294681|3.011764|2.128066|1.822319|3.034877|3.080893|1.535041|0.118308|0.107079|0.110653|0.199678|0.214699|0.173100|0.500000|
|4.068528|5.476286|8.808795|17.624251|12.390424|0.221313|5.627088|4.908128|7.219644|0.242929|5.318688|4.953221|6.484569|4.655267|8.938308|5.167354|3.387253|2.720039|2.437273|2.549589|3.075836|3.712574|3.104486|6.460053|3.521627|2.437871|2.052284|3.420090|3.414374|1.683823|0.108203|0.094762|0.109228|0.139729|0.213147|0.216171|0.301327|0.500000|
|4.502308|6.786055|5.794212|7.075153|12.354844|0.182537|17.630293|8.798625|6.715308|0.144865|7.133105|4.999305|5.290182|3.723526|7.732912|4.029089|2.666300|2.293229|2.074860|2.108734|2.388837|2.737023|2.356756|4.688976|2.771446|1.932108|1.677433|2.827494|2.824841|1.421120|0.107855|0.118877|0.110868|0.202687|0.130056|0.132626|0.213807|0.144555|0.500000|
|4.065401|5.480716|4.895038|5.622455|12.352681|0.225149|17.644881|8.811433|7.071941|0.142884|6.273801|6.549259|6.629559|4.778117|10.481850|4.898852|3.167559|2.710735|2.395179|2.383886|2.678019|3.137742|2.541202|4.946971|2.948285|2.002832|1.738517|2.962544|2.885210|1.451792|0.094758|0.108417|0.108626|0.140405|0.107883|0.127188|0.144371|0.126760|0.301110|0.500000|
|6.938596|8.807596|6.805809|5.711990|9.433122|0.219057|8.882535|17.536066|4.636736|0.111439|3.848836|4.298934|5.443353|4.612683|11.515179|5.037736|3.605789|3.031304|2.784094|2.921006|3.425347|3.910139|3.387701|6.918188|3.800506|2.577779|2.158805|3.610268|3.555158|1.747390|0.140899|0.172772|0.205303|0.173962|0.139031|0.198182|0.132531|0.128345|0.173498|0.215561|0.500000|
|6.805227|8.794268|5.523498|4.901016|7.620012|0.148611|8.974178|17.560889|4.090629|0.097142|3.825528|3.665756|4.381639|3.423277|7.599183|3.864616|2.729941|2.393704|2.231029|2.313893|2.614131|2.881105|2.627476|5.263214|3.088875|2.161118|1.859074|3.111411|3.128048|1.561220|0.139954|0.203256|0.166025|0.215762|0.123359|0.138966|0.128953|0.107960|0.214460|0.214088|0.303233|0.500000|
|3.077990|4.084435|4.360654|6.329654|9.477569|0.143100|6.203355|4.313654|8.744374|0.208499|17.591133|5.458565|5.564922|3.508680|6.495024|3.880276|2.471637|2.127889|1.901899|1.906862|2.143476|2.482593|2.093575|4.094953|2.492787|1.738890|1.530550|2.599425|2.582906|1.311647|0.079976|0.079655|0.078944|0.121073|0.108739|0.104105|0.218699|0.156205|0.210908|0.152435|0.103512|0.106950|0.500000|
|2.532739|3.171911|3.417953|4.631212|7.531685|0.127765|4.763157|3.470963|8.920925|0.220202|17.587447|6.793221|6.501073|3.739462|6.461459|4.149976|2.545689|2.208684|1.937306|1.898956|2.101510|2.461229|1.998430|3.816117|2.387938|1.643596|1.461228|2.511225|2.449301|1.252381|0.065789|0.066111|0.067253|0.089592|0.085695|0.087415|0.137516|0.126264|0.141307|0.132459|0.088904|0.087461|0.303459|0.500000|
|2.901012|3.739219|3.737161|4.887669|8.906772|0.144719|6.821958|4.427962|8.729735|0.173290|17.583778|6.903361|6.193462|3.806790|7.050355|4.111951|2.572976|2.242375|1.978614|1.945831|2.151115|2.501403|2.050454|3.937342|2.440077|1.679775|1.487007|2.548191|2.493150|1.271327|0.073188|0.077131|0.076037|0.106448|0.090315|0.094015|0.144896|0.120462|0.215810|0.203596|0.109100|0.113931|0.300866|0.302443|0.500000|
|2.950421|3.638461|3.760671|4.572542|9.594374|0.205394|6.449197|4.644913|8.752712|0.174911|6.508615|17.597368|12.403262|7.139140|12.754851|6.649557|3.805167|3.212894|2.677457|2.546510|2.813749|3.453345|2.529569|4.747233|2.927708|1.940043|1.702085|2.950555|2.789288|1.413348|0.072515|0.077200|0.082575|0.093353|0.087352|0.104840|0.114336|0.119105|0.147600|0.232350|0.132867|0.113973|0.136652|0.156654|0.192336|0.500000|
|2.485933|3.019030|3.260945|4.135854|7.586474|0.150688|4.653927|3.506874|8.969146|0.207696|7.371819|17.620767|12.679184|5.797575|8.990292|6.014391|3.369279|2.884027|2.410396|2.282882|2.502970|3.046194|2.266963|4.225258|2.666683|1.781413|1.580563|2.750023|2.602945|1.328575|0.063216|0.064757|0.068842|0.080074|0.079205|0.089615|0.107888|0.115613|0.119098|0.144375|0.097083|0.087269|0.145719|0.217059|0.190670|0.304292|0.500000|
|2.397750|2.796444|3.157102|3.777113|6.359278|0.144724|3.722428|3.132257|5.931281|0.170375|4.375657|9.060136|26.061215|9.327505|10.855065|10.444785|4.877431|3.972251|3.106495|2.855418|3.142863|4.053473|2.705071|4.909096|3.130077|2.029432|1.792908|3.152511|2.899281|1.473303|0.061515|0.061399|0.068781|0.071652|0.077517|0.092528|0.092839|0.113121|0.091566|0.109757|0.091970|0.076677|0.101108|0.123384|0.110975|0.188623|0.238001|0.500000|
|2.335731|2.586892|2.917000|3.181524|4.986344|0.119980|3.069758|2.837112|3.895615|0.111888|3.039016|4.876676|10.471600|9.392869|10.819805|26.049814|9.151009|6.980854|4.696815|4.025650|4.338437|5.964140|3.388465|5.808090|3.860664|2.388625|2.106531|3.770774|3.318344|1.678374|0.060166|0.059588|0.069436|0.064746|0.072611|0.090278|0.076810|0.095237|0.074652|0.088785|0.087268|0.069917|0.075095|0.082828|0.079542|0.123651|0.121824|0.236725|0.500000|
|2.131451|2.235560|2.395530|2.435953|3.714214|0.087777|2.492330|2.456534|2.710184|0.074763|2.264601|3.198256|5.500966|5.033388|7.800642|9.785168|8.911938|17.714653|8.905094|5.639495|4.942573|5.648328|3.556524|5.635011|4.221672|2.518372|2.280998|4.223309|3.518234|1.797227|0.054813|0.055550|0.064830|0.055796|0.060459|0.074639|0.060014|0.069909|0.061071|0.072760|0.077358|0.062701|0.057520|0.060923|0.061616|0.089374|0.081482|0.113286|0.199558|0.500000|
|2.034397|2.039721|2.155813|2.095328|3.056781|0.070866|2.106024|2.172926|2.149187|0.059535|1.846821|2.378996|3.811449|3.377712|5.805063|5.685668|5.659787|8.934797|17.736035|8.927528|5.643992|4.964698|4.062435|5.944136|5.218958|2.988155|2.799578|5.427043|4.178150|2.146000|0.053012|0.053333|0.062929|0.050895|0.055620|0.067608|0.052103|0.059643|0.052319|0.060078|0.068394|0.056311|0.048202|0.049329|0.050396|0.066909|0.060849|0.076581|0.110340|0.215178|0.500000|
|2.331506|2.252761|2.401735|2.231232|3.130655|0.072568|2.155848|2.312922|2.116886|0.059114|1.816693|2.233760|3.494336|3.114577|5.673674|4.921147|4.958129|5.656978|8.970799|17.736288|8.854500|5.638092|6.775982|8.528475|9.674131|4.744181|4.323697|8.580662|5.948180|2.919061|0.061525|0.060258|0.074140|0.055477|0.062887|0.077216|0.055044|0.063464|0.053586|0.059700|0.073233|0.059484|0.048376|0.047887|0.049173|0.062389|0.056308|0.068319|0.091372|0.124428|0.216899|0.500000|
|3.455395|3.686506|4.510588|4.270891|5.967856|0.153825|3.602546|3.749288|3.801599|0.109873|2.925750|3.866603|6.533284|6.693095|12.771507|9.728216|8.910337|5.648590|4.970598|5.670214|8.994657|17.810050|7.335434|13.939247|6.660634|3.890158|3.070096|5.222657|4.696974|2.240722|0.088964|0.082836|0.109970|0.086175|0.110718|0.163878|0.095565|0.128281|0.085046|0.095343|0.121774|0.087588|0.077141|0.074881|0.075747|0.102150|0.090302|0.117355|0.152791|0.124115|0.107848|0.124324|0.500000|
|2.440021|2.305750|2.510588|2.272161|3.048277|0.069496|2.079216|2.259115|2.034117|0.057722|1.757432|2.064815|3.171220|2.749736|5.071999|4.158861|3.883529|3.868322|4.820557|7.246182|7.322807|4.863146|9.300613|10.839718|26.071046|9.159541|7.840505|15.255849|9.086226|4.071914|0.066374|0.062034|0.077750|0.056933|0.067812|0.081169|0.056194|0.065301|0.052343|0.056088|0.070097|0.057737|0.047657|0.046242|0.047029|0.056770|0.052130|0.061787|0.077769|0.089198|0.118727|0.248714|0.120692|0.500000|
|2.787304|2.558777|2.859465|2.482533|3.134651|0.069597|2.126472|2.348023|2.048332|0.058900|1.790098|1.981136|2.948896|2.471926|4.652671|3.516498|3.003402|2.767379|3.035880|3.857340|4.585590|3.792947|6.942971|12.304490|12.360562|17.573484|8.965656|11.047278|13.028493|4.822806|0.079881|0.069060|0.087929|0.063595|0.081469|0.091912|0.061846|0.071721|0.054457|0.055539|0.070629|0.059578|0.049766|0.046794|0.047347|0.053808|0.050008|0.056883|0.065918|0.066550|0.075577|0.111167|0.108709|0.190171|0.500000|
|3.046902|2.676011|2.852093|2.419924|3.118545|0.069523|2.182495|2.483888|2.005499|0.056426|1.762751|1.954573|2.870564|2.431765|4.701077|3.412376|2.941021|2.761302|3.087725|3.970977|4.566061|3.669453|6.877453|12.066732|12.392202|17.591753|8.956299|10.960948|13.154859|4.839272|0.086031|0.076708|0.099384|0.065800|0.079576|0.091699|0.060400|0.067799|0.055548|0.057340|0.075911|0.063943|0.048881|0.045686|0.047298|0.054141|0.049104|0.054822|0.063179|0.066459|0.077590|0.118458|0.102658|0.186560|0.303853|0.500000|
|1.854804|1.691712|1.772338|1.595898|2.062179|0.044410|1.457433|1.587500|1.390664|0.039411|1.269657|1.361117|1.969441|1.587410|2.940275|2.243494|1.840960|1.810048|1.999860|2.323090|2.388456|2.083545|2.826933|4.838549|4.672966|4.398728|5.958183|9.144786|16.901734|17.680357|0.053440|0.048768|0.055859|0.043872|0.050580|0.053269|0.041524|0.045111|0.038344|0.038816|0.046535|0.042080|0.035422|0.033659|0.034185|0.037481|0.035313|0.038728|0.043447|0.045848|0.053541|0.070536|0.057519|0.094303|0.118525|0.119219|0.500000|
|1.843139|1.685738|1.755422|1.587110|2.084784|0.045313|1.477671|1.610720|1.407826|0.039688|1.278388|1.396562|2.035497|1.657247|3.066963|2.369472|1.977959|1.984481|2.250130|2.642178|2.625038|2.228156|3.058959|5.019875|5.257273|4.721048|7.206604|12.663698|16.418391|17.646021|0.052143|0.048679|0.056173|0.043377|0.049266|0.053237|0.041032|0.044746|0.038578|0.039708|0.047788|0.042763|0.035378|0.033885|0.034573|0.038671|0.036175|0.040060|0.045813|0.050088|0.060989|0.083108|0.060121|0.111192|0.116167|0.125989|0.298480|0.500000|
|1.783038|1.656936|1.759306|1.605839|2.090065|0.045330|1.460163|1.572318|1.422464|0.040529|1.288969|1.405420|2.061136|1.667909|3.050565|2.399491|1.992097|1.980460|2.220666|2.596848|2.621664|2.250792|3.060161|5.037680|5.242142|4.726131|7.207764|12.664491|16.417374|17.645606|0.050776|0.046589|0.053892|0.042780|0.049799|0.053332|0.041522|0.045864|0.038223|0.039087|0.046380|0.041390|0.035728|0.034335|0.034593|0.038522|0.036512|0.040804|0.046744|0.049970|0.059714|0.080031|0.061215|0.111391|0.126266|0.116597|0.298469|0.299830|0.500000|
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