Version2.4
2021-05-21T11:25:14Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
04-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCCCn1c(c(c(c(c1=O)C#N)C)C(=O)[C@@H](CC)Oc2ccccc2F)[O-] C38616816
RHF
6-31G(d)
(6D,7F)
CCCCCn1c(c(c(c(c1=O)C#N)C)C(=O)[C@@H](CC)Oc2ccccc2F)[O-]
C01[X(C22H24F1N2O4)]
153
C1
483
CCCCCn1c([O-])c(C(=O)[C@H](Oc2ccccc2F)CC)c(c(c1=O)C#N)C
CCCCCn1c([O-])c(C(=O)[C@H](Oc2ccccc2F)CC)c(c(c1=O)C#N)C
CCCCCN1C(=C(C(=C(C#N)C1=O)C)C(=O)[C@@H](CC)Oc2ccccc2F)[O-]
InChIKey=XFBCNTJUVLDSCX-QGZVFWFLSA-M
InChI=1S/C22H25FN2O4/c1-4-6-9-12-25-21(27)15(13-24)14(3)19(22(25)28)20(26)17(5-2)29-18-11-8-7-10-16(18)23/h7-8,10-11,17,28H,4-6,9,12H2,1-3H3/p-1/t17-/m1/s1
InChI=1/C22H25FN2O4/c1-4-6-9-12-25-21(27)15(13-24)14(3)19(22(25)28)20(26)17(5-2)29-18-11-8-7-10-16(18)23/h7-8,10-11,17,28H,4-6,9,12H2,1-3H3/p-1/t17-/m1/s1/fC22H24FN2O4/h28h/q-1
CCCCCn1c(c(c(c(c1=O)C#N)C)C(=O)[C@@H](CC)Oc2ccccc2F)[O-]
C01[X(C22H24F1N2O4)]
153
C01
483
CCCCCn1c([O-])c(C(=O)[C@H](Oc2ccccc2F)CC)c(c(c1=O)C#N)C
CCCCCN1[C](=O)[C]([C]([C]([C]1[O])C(=O)[C@H](O[C]1[CH][CH][CH][CH][C]1F)CC)C)C#N
CCCCCN1[C]([O])[C]([C](C)[C](C#N)C1=O)C(=O)[C@@H](CC)O[C]2[CH][CH][CH][CH][C]2F
InChIKey=FXBWVQWSTZPEIO-QGZVFWFLSA-N
InChI=1S/C22H24FN2O4/c1-4-6-9-12-25-21(27)15(13-24)14(3)19(22(25)28)20(26)17(5-2)29-18-11-8-7-10-16(18)23/h7-8,10-11,17H,4-6,9,12H2,1-3H3/t17-/m1/s1
InChI=1/C22H24FN2O4/c1-4-6-9-12-25-21(27)15(13-24)14(3)19(22(25)28)20(26)17(5-2)29-18-11-8-7-10-16(18)23/h7-8,10-11,17H,4-6,9,12H2,1-3H3/t17-/m1/s1
2755.7177633749
-1354.9582604
1-A
14295.2950
106
377
483
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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0.22015 0.22862 0.24079 0.27526 0.30436 0.31342 0.32110 0.34367 0.34825 0.35068 0.35251 0.35945 0.36792 0.38501 0.38949 0.39110 0.39229 0.40069 0.40246 0.40400 0.40756 0.41390 0.41700 0.41939 0.42279 0.42902 0.43110 0.44002 0.44565 0.44734 0.45115 0.45408 0.46896 0.46978 0.47979 0.48577 0.50370 0.51227 0.52127 0.52477 0.54136 0.54402 0.55719 0.55907 0.56229 0.57191 0.57330 0.58646 0.60166 0.61875 0.63241 0.63731 0.65167 0.67000 0.67825 0.68385 0.72836 0.73928 0.75661 0.77895 0.78372 0.79034 0.80737 0.80885 0.81654 0.81857 0.82036 0.82603 0.83013 0.83863 0.84937 0.85064 0.85583 0.86643 0.87577 0.87901 0.88823 0.89047 0.89620 0.89749 0.90782 0.90904 0.91468 0.91717 0.92651 0.93734 0.94149 0.94995 0.95584 0.96593 0.98099 0.98201 0.98462 0.98986 0.99682 0.99808 1.01531 1.02242 1.02864 1.03709 1.04672 1.05150 1.06179 1.06922 1.08116 1.08610 1.09057 1.10045 1.10412 1.11232 1.12702 1.13918 1.14889 1.15505 1.16716 1.17310 1.18336 1.18918 1.19428 1.19918 1.20623 1.21006 1.21746 1.22055 1.22793 1.23395 1.23817 1.24120 1.24616 1.25247 1.25589 1.25720 1.26452 1.27001 1.27325 1.27748 1.28444 1.28737 1.29007 1.29253 1.29698 1.30008 1.30346 1.30923 1.31315 1.32257 1.32911 1.33271 1.33744 1.34227 1.35431 1.36290 1.37364 1.37684 1.38295 1.38527 1.39372 1.41032 1.42713 1.43861 1.45558 1.46649 1.47693 1.48367 1.50833 1.51579 1.52799 1.55129 1.55678 1.56325 1.56804 1.57176 1.57848 1.59113 1.60330 1.60943 1.62083 1.64734 1.65579 1.66203 1.67693 1.68138 1.68991 1.71878 1.72380 1.73425 1.75628 1.75761 1.76692 1.78267 1.78961 1.79123 1.79695 1.79947 1.80394 1.82207 1.83379 1.83870 1.85081 1.85852 1.86685 1.87348 1.89603 1.91101 1.92216 1.92668 1.94933 1.96233 1.96653 2.00032 2.01395 2.02363 2.04086 2.06884 2.07531 2.10649 2.11303 2.12328 2.14706 2.14868 2.15654 2.16549 2.17097 2.17758 2.18665 2.19853 2.20118 2.20818 2.22025 2.23169 2.23722 2.24500 2.26017 2.26600 2.26843 2.27272 2.28113 2.29773 2.30318 2.31434 2.32328 2.32866 2.33502 2.33868 2.34345 2.34808 2.35141 2.36119 2.37187 2.37628 2.38998 2.39314 2.40021 2.40373 2.41061 2.42388 2.42552 2.44263 2.44695 2.45699 2.46594 2.47247 2.48686 2.50095 2.50131 2.50882 2.51487 2.53082 2.55063 2.56120 2.56881 2.57446 2.58142 2.58488 2.60516 2.62605 2.63901 2.64426 2.65846 2.67104 2.68290 2.69240 2.70010 2.70426 2.72040 2.72834 2.73485 2.74989 2.76142 2.76635 2.76845 2.80814 2.81666 2.82231 2.83583 2.85275 2.85571 2.87039 2.87787 2.89061 2.90540 2.91526 2.92910 2.93743 2.97741 2.99211 3.00335 3.00923 3.02264 3.04199 3.05437 3.05655 3.07133 3.08991 3.10710 3.12484 3.13287 3.14453 3.14612 3.16597 3.16879 3.18676 3.18917 3.19891 3.21479 3.22532 3.23477 3.27299 3.28089 3.29592 3.32468 3.34061 3.34690 3.41301 3.47732 3.48416 3.50003 3.52152 3.53025 3.57112 3.58958 3.60090 3.68583 3.79654 3.82673 3.90592 3.93965 4.03345 4.55982 4.57734 4.60565 4.62171 4.63401 4.64082 4.67339 4.70212 4.73213 4.73499 4.76149 4.78812 4.82373 4.83886 4.85245 4.87364 4.91965 4.93795 4.97986 5.01361 5.04518 5.11263 5.13189 5.18593 5.25208 5.29380 5.41363 5.48821 6.28796
10.60909
2.9372 9.4706 -1.1143
9.9780
|XX|YY|ZZ|XY|XZ|YZ|
-234.1531 -232.2342 -176.5196 -27.5159 -17.1638 -12.8502
|XX|YY|ZZ|XY|XZ|YZ|
-19.8508 -17.9319 37.7827 -27.5159 -17.1638 -12.8502
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
75.2476 244.4622 4.1811 150.1468 89.8774 -8.3829 26.4984 17.8503 67.6408 31.2296
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-12683.5963 -6725.7745 -2338.6382 -173.8322 -325.6821 -569.0783 -317.1601 -29.4531 -39.2865 -3437.9542 -2325.8888 -1409.6834 -117.2499 -179.5803 -1.0067
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399.17201
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
14.4003 15.3093 24.6408 30.6511 45.3443 54.4309 58.0371 63.9478 79.1232 89.7304 105.9367 124.5986 132.4786 147.7963 153.3552 173.6333 176.5396 187.2062 198.0358 213.2476 248.3791 252.5016 263.8494 270.7938 290.6642 293.8753 313.4983 344.2927 365.0947 376.7803 384.3627 400.0656 423.7130 436.1046 461.4074 473.7152 487.8875 495.1727 514.9374 552.7625 563.1243 599.3916 608.2928 619.3423 624.0013 657.6977 669.5089 694.9865 769.9250 778.8123 786.7004 805.6816 810.7803 828.7428 845.9582 857.1238 862.7718 874.3970 883.9978 916.9857 929.4881 956.4375 961.3468 965.0212 1004.6963 1032.7303 1045.9158 1059.4980 1078.2414 1090.5606 1092.6890 1111.5519 1122.8311 1138.4298 1140.0081 1154.5598 1157.0269 1164.9402 1207.9363 1213.8564 1221.4548 1231.2367 1234.0040 1237.6570 1280.4745 1322.1935 1324.7540 1338.6783 1357.4231 1377.4599 1392.9334 1394.2778 1416.5916 1421.5440 1445.5198 1446.2054 1454.9246 1464.0971 1482.7333 1496.7408 1507.8905 1538.9722 1544.0782 1547.6043 1557.9274 1563.2217 1564.3568 1572.3289 1611.6681 1619.0487 1623.1110 1629.1486 1633.6780 1637.7321 1639.1623 1641.2453 1643.8157 1644.1669 1648.1520 1653.4808 1656.9517 1677.4523 1698.9074 1792.5979 1810.8176 1817.9560 1886.8683 1908.8502 2557.1681 3173.7519 3187.1501 3192.7152 3194.6577 3196.6959 3213.6858 3218.7591 3229.1670 3248.5619 3251.0138 3252.7740 3254.6587 3258.0413 3273.9966 3297.4311 3302.8706 3320.2960 3338.4782 3348.9059 3349.2180 3358.8713 3375.9874 3389.9469 3413.7958
5.8066 5.7894 4.6366 6.1027 5.0416 2.3206 3.4997 2.6343 4.4215 6.1760 2.7948 4.7723 3.9539 6.7095 1.8710 7.5992 4.6265 5.3598 1.7972 4.1072 3.0806 1.1910 1.1209 2.2102 6.2394 4.5298 5.2192 4.5353 4.5847 4.8498 3.4940 4.8455 7.9195 3.7760 4.3984 5.1172 4.2815 7.9914 3.3077 7.4023 6.8196 5.1875 8.3933 5.7126 4.0199 6.3558 4.4286 7.7221 5.8984 5.1993 1.0742 3.3960 1.2874 2.0438 1.2453 4.3481 5.0138 4.2918 7.3688 1.5693 3.2007 2.2979 2.1323 1.5333 2.2277 4.9181 1.3643 1.4758 2.3515 1.2824 3.2631 2.0524 2.7927 2.2182 2.0848 2.5816 2.5397 1.9024 2.2732 1.8488 2.0925 2.3499 2.3861 2.1795 2.2518 4.4186 2.1615 1.8884 3.8556 4.1855 1.3475 1.6718 1.5641 1.3918 1.2560 1.9492 1.0489 1.6535 1.3621 1.9050 1.7263 1.3674 1.4933 1.5179 1.2539 1.3375 1.5071 1.5979 1.5078 2.4509 2.3342 1.0923 1.1326 1.0822 1.1429 1.2553 1.0448 1.0427 1.0918 1.0573 1.0934 2.7311 3.1936 6.4372 6.8067 10.1298 11.2338 11.6229 12.7011 1.0586 1.0531 1.0452 1.1025 1.0389 1.0601 1.1051 1.0720 1.1020 1.1051 1.0967 1.0360 1.1052 1.0999 1.0594 1.0989 1.1009 1.1053 1.1053 1.0908 1.0872 1.0933 1.0970 1.0937
0.0007 0.0008 0.0017 0.0034 0.0061 0.0041 0.0069 0.0063 0.0163 0.0293 0.0185 0.0437 0.0409 0.0864 0.0259 0.1350 0.0850 0.1107 0.0415 0.1100 0.1120 0.0447 0.0460 0.0955 0.3106 0.2305 0.3022 0.3167 0.3601 0.4056 0.3041 0.4569 0.8377 0.4231 0.5517 0.6766 0.6005 1.1545 0.5168 1.3326 1.2741 1.0981 1.8298 1.2911 0.9222 1.6198 1.1696 2.1975 2.0601 1.8581 0.3917 1.2988 0.4986 0.8270 0.5251 1.8821 2.1989 1.9334 3.3927 0.7775 1.6292 1.2385 1.1611 0.8413 1.3249 3.0904 0.8793 0.9760 1.6108 0.8986 2.2955 1.4940 2.0745 1.6938 1.5963 2.0276 2.0032 1.5211 1.9542 1.6050 1.8394 2.0989 2.1408 1.9670 2.1753 4.5512 2.2350 1.9938 4.1857 4.6790 1.5405 1.9149 1.8492 1.6571 1.5463 2.4020 1.3081 2.0882 1.7644 2.5144 2.3127 1.9082 2.0977 2.1420 1.7931 1.9257 2.1731 2.3276 2.3076 3.7853 3.6231 1.7080 1.7810 1.7101 1.8093 1.9923 1.6633 1.6607 1.7475 1.7031 1.7687 4.5278 5.4309 12.1875 13.1504 19.7250 23.5647 24.9522 48.9339 6.2824 6.3024 6.2771 6.6296 6.2549 6.4504 6.7457 6.5858 6.8518 6.8815 6.8370 6.4658 6.9118 6.9465 6.7869 7.0630 7.1506 7.2582 7.3035 7.2094 7.2267 7.3414 7.4273 7.5097
0.4892 0.0968 0.1367 0.4269 0.3284 0.8600 1.1789 1.9720 2.3520 4.9459 0.1779 2.0535 1.5829 4.8687 0.0479 2.4433 1.4915 0.3768 4.1540 1.1114 3.0728 1.0093 0.0270 2.8441 0.9989 1.1522 2.3057 2.2723 4.4902 9.8915 0.4662 5.4184 7.7010 31.9059 8.4161 3.9545 5.7735 20.8918 0.5007 6.2353 1.5347 6.5667 5.1235 19.9130 0.2424 3.9042 3.6387 22.7191 33.4744 0.1784 0.8490 63.5089 0.7799 14.0885 69.1217 6.1060 8.7977 13.9200 78.4445 2.4925 10.6695 4.3255 0.7867 0.5707 11.6920 14.7455 6.7508 11.6310 62.7263 0.5525 1.3513 0.5061 4.1352 0.2095 14.1162 90.9893 4.2514 2.1732 44.0421 8.8531 109.8817 67.3279 25.4430 29.2289 4.6525 88.6282 60.5956 0.0528 182.3054 20.5636 9.0167 1.8795 24.6298 4.4296 8.7463 220.8855 1.7336 104.5571 2.3219 210.5616 71.9538 15.9954 67.4114 42.5625 25.3541 1.6377 15.7811 12.7903 228.9523 268.4319 18.4731 17.9277 41.1901 4.3233 69.1639 134.0217 1.8947 4.1135 2.7706 2.9433 2.6435 591.9748 284.6266 8.3744 236.5283 743.6216 814.9007 28.5247 236.6740 20.6753 67.1391 27.0665 5.0709 62.3315 30.8762 15.7218 5.9459 76.6962 11.0392 78.4841 10.5681 126.6439 15.0290 33.3523 42.3301 9.6847 18.7380 11.1256 7.9272 2.5514 28.2946 29.5527 2.2729
4.0840 1.8741 2.0138 2.4373 2.9552 0.6128 0.6351 0.5083 1.1595 0.1401 0.1322 0.3241 1.1055 1.7405 0.0190 1.8331 1.4951 5.7060 0.1501 0.7460 1.6038 0.7046 0.0117 1.2878 0.4754 1.5803 3.2305 2.2293 1.9131 0.4185 0.2883 2.2297 2.3278 0.5760 0.4507 2.6390 1.0746 1.5801 0.6910 2.0469 3.6040 4.1737 7.1665 10.2689 0.0687 4.4745 1.4941 11.6624 0.7435 0.2274 0.2333 4.0061 0.6543 5.8386 0.7234 3.2991 3.6131 12.7495 5.8209 0.6395 3.4944 9.6260 8.8472 3.3779 4.0324 3.7091 2.0141 1.0368 7.1487 0.6605 1.3735 10.3699 5.4123 18.6306 13.6947 7.3302 6.3822 1.7974 17.5455 11.5527 6.0395 2.8100 14.6854 8.8593 5.6457 3.4697 2.5984 0.2984 3.2428 29.1099 1.7981 5.4721 9.0936 2.8357 0.6843 19.4715 33.5856 8.4761 1.3941 14.6561 25.6427 3.7721 9.2475 8.8399 10.0854 1.5061 4.7205 2.9241 5.8557 41.8584 2.0258 17.2194 19.5944 2.8827 51.4263 26.6619 21.0459 19.7538 4.4193 9.6553 0.9764 74.3212 9.5139 7.6078 36.2794 11.1255 32.5848 92.4854 384.0892 44.8293 17.7033 156.2136 111.3987 132.4562 60.1404 19.0350 93.9415 95.2306 58.4721 80.3770 108.3016 4.2020 94.7880 48.2438 22.9075 58.6228 38.9063 24.2912 17.2986 56.3441 87.0006 189.1096 146.1153
0.7475 0.7312 0.7443 0.7397 0.7478 0.7498 0.7150 0.6936 0.7498 0.7053 0.7214 0.7441 0.7422 0.7474 0.7411 0.4911 0.4737 0.6772 0.7496 0.4328 0.2723 0.7486 0.6346 0.2445 0.6883 0.2921 0.1132 0.7409 0.6322 0.6003 0.7066 0.0419 0.5251 0.5213 0.4209 0.7204 0.4536 0.5030 0.6755 0.3850 0.5090 0.6082 0.7320 0.1980 0.6781 0.7497 0.7194 0.0972 0.4794 0.4668 0.7443 0.1398 0.0102 0.1824 0.6787 0.4160 0.6176 0.1890 0.0867 0.7424 0.5134 0.4014 0.2494 0.7205 0.3741 0.0967 0.7399 0.5126 0.7102 0.6337 0.4093 0.3799 0.2665 0.6478 0.2187 0.4902 0.5561 0.7390 0.7239 0.2474 0.2939 0.7469 0.1154 0.6113 0.2307 0.6380 0.1838 0.4407 0.7016 0.5874 0.6412 0.6128 0.3962 0.2641 0.7015 0.3414 0.7444 0.2926 0.3348 0.6142 0.4485 0.6921 0.6580 0.6265 0.3856 0.7092 0.7085 0.5608 0.4998 0.7060 0.6783 0.7188 0.6936 0.7283 0.7366 0.7485 0.7474 0.7494 0.6427 0.7179 0.6388 0.7291 0.2739 0.7449 0.6415 0.5723 0.6333 0.3998 0.3899 0.1584 0.4000 0.0148 0.7494 0.0893 0.0902 0.7430 0.2640 0.6439 0.7482 0.5427 0.0069 0.7490 0.6255 0.0616 0.4589 0.7500 0.7491 0.6353 0.2387 0.7499 0.7019 0.1518 0.2051
0.8555 0.8447 0.8534 0.8504 0.8557 0.8570 0.8338 0.8191 0.8570 0.8272 0.8381 0.8533 0.8520 0.8555 0.8513 0.6587 0.6429 0.8075 0.8569 0.6042 0.4281 0.8562 0.7765 0.3930 0.8153 0.4521 0.2035 0.8512 0.7747 0.7502 0.8281 0.0804 0.6886 0.6854 0.5924 0.8375 0.6241 0.6693 0.8063 0.5560 0.6746 0.7563 0.8453 0.3305 0.8082 0.8569 0.8368 0.1772 0.6481 0.6365 0.8534 0.2453 0.0201 0.3085 0.8086 0.5876 0.7636 0.3179 0.1596 0.8522 0.6785 0.5728 0.3993 0.8376 0.5445 0.1763 0.8505 0.6778 0.8305 0.7758 0.5808 0.5507 0.4208 0.7862 0.3589 0.6579 0.7147 0.8499 0.8398 0.3966 0.4543 0.8551 0.2069 0.7588 0.3749 0.7790 0.3105 0.6118 0.8247 0.7401 0.7814 0.7599 0.5675 0.4179 0.8246 0.5090 0.8535 0.4527 0.5017 0.7610 0.6193 0.8181 0.7937 0.7704 0.5566 0.8299 0.8294 0.7186 0.6665 0.8277 0.8083 0.8364 0.8191 0.8428 0.8484 0.8562 0.8554 0.8568 0.7825 0.8358 0.7796 0.8433 0.4300 0.8538 0.7816 0.7280 0.7755 0.5713 0.5610 0.2734 0.5714 0.0292 0.8567 0.1640 0.1655 0.8526 0.4178 0.7833 0.8560 0.7036 0.0138 0.8565 0.7696 0.1161 0.6291 0.8571 0.8566 0.7770 0.3853 0.8571 0.8248 0.2636 0.3403
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
6 6 6 6 6 7 6 6 6 6 6 8 6 7 6 6 8 6 1 6 6 8 6 6 6 6 6 6 9 8 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 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 15.99491 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
9473.9077 18814.8042 22593.0253
0.99874 -0.04998 0.00458 0.05000 0.99874 -0.00368 -0.00440 0.00390 0.99998
1
0.00914 0.00460 0.00383
0.19050 0.09592 0.07988
20.72 22.03 35.45 44.10 65.24 78.31 83.50 92.01 113.84 129.10 152.42 179.27 190.61 212.65 220.64 249.82 254.00 269.35 284.93 306.82 357.36 363.29 379.62 389.61 418.20 422.82 451.05 495.36 525.29 542.10 553.01 575.61 609.63 627.46 663.86 681.57 701.96 712.44 740.88 795.30 810.21 862.39 875.20 891.10 897.80 946.28 963.27 999.93 1107.75 1120.54 1131.89 1159.20 1166.53 1192.38 1217.15 1233.21 1241.34 1258.06 1271.88 1319.34 1337.33 1376.10 1383.16 1388.45 1445.53 1485.87 1504.84 1524.38 1551.35 1569.07 1572.14 1599.28 1615.50 1637.95 1640.22 1661.15 1664.70 1676.09 1737.95 1746.47 1757.40 1771.48 1775.46 1780.71 1842.32 1902.34 1906.03 1926.06 1953.03 1981.86 2004.12 2006.05 2038.16 2045.28 2079.78 2080.77 2093.31 2106.51 2133.32 2153.48 2169.52 2214.24 2221.58 2226.66 2241.51 2249.13 2250.76 2262.23 2318.83 2329.45 2335.29 2343.98 2350.50 2356.33 2358.39 2361.39 2365.08 2365.59 2371.32 2378.99 2383.98 2413.48 2444.35 2579.15 2605.36 2615.63 2714.78 2746.41 3679.19 4566.32 4585.60 4593.61 4596.40 4599.33 4623.78 4631.08 4646.05 4673.96 4677.48 4680.02 4682.73 4687.59 4710.55 4744.27 4752.09 4777.17 4803.33 4818.33 4818.78 4832.67 4857.29 4877.38 4911.69
0.458447
0.485538
0.486482
0.397000
-1354.499813
-1354.472723
-1354.471779
-1354.561261
3.001241D-04
MUNgauss
RevisionA2.1
retrievium
21-May-2021
DUDE CCCCCn1c(c(c(c(c1=O)C#N)C)C(=O)[C@@H](CC)Oc2ccccc2F)[O-] C38616816
RHF
6-31G(d)
(6D,10F)
C1
399.172011
|X|Y|Z|
93.530521 61.647723 41.794897
62.229726
15
|36.858105|
|12.461960|36.858105|
|7.464170|12.453238|36.858105|
|4.859051|7.459660|12.457382|36.858105|
|3.744507|4.873334|7.513865|12.479020|36.858105|
|2.994579|3.780067|4.960118|7.661854|13.030368|53.358707|
|2.702921|3.336226|4.133032|5.829615|7.801756|18.661184|36.858105|
|2.271096|2.725161|3.190212|4.190596|5.059037|10.660777|13.159288|36.858105|
|2.124899|2.527801|2.919594|3.772922|4.486659|9.313151|7.726397|13.459574|36.858105|
|2.273081|2.726128|3.197849|4.199053|5.100655|10.825226|6.774755|7.849154|13.757874|36.858105|
|2.703336|3.333133|4.135749|5.816896|7.836727|18.723190|7.742769|6.645245|7.688944|13.186869|36.858105|
|2.832767|3.465009|4.297604|5.704332|7.115185|11.512131|5.376025|4.673894|5.302685|8.118125|15.746122|73.516695|
|2.059255|2.415324|2.749872|3.415036|3.917864|7.048684|4.490196|5.070035|7.717242|13.297469|7.833418|12.308884|36.858105|
|1.895367|2.184903|2.437464|2.919405|3.247641|5.438885|3.539120|3.925578|5.432103|7.404288|5.510277|9.675658|16.705360|53.358707|
|1.828518|2.125273|2.377995|2.922912|3.308985|6.036418|4.920687|7.449864|12.596958|7.663966|4.958936|7.008654|6.644235|7.285005|36.858105|
|2.042477|2.395301|2.715940|3.369771|3.835118|6.862178|7.542619|12.971069|7.585294|5.044566|4.394240|6.108676|3.825592|4.320888|6.417602|36.858105|
|1.812469|2.088918|2.329381|2.806483|3.148074|5.429512|5.248766|8.084177|6.612293|4.473234|3.730622|5.371915|3.640193|4.232602|7.066029|15.791570|73.516695|
|2.106003|2.455587|2.745538|3.315783|3.618946|5.894409|6.316065|7.253883|4.869243|3.779373|3.600275|5.244471|3.003477|3.500846|4.247057|12.329634|14.505788|36.858105|
|2.354533|2.797991|3.124280|3.842446|4.051429|6.444406|6.999252|6.884225|4.639492|3.782832|3.774552|5.515706|2.980462|3.463306|3.871403|8.706474|10.600408|17.708103|0.500000|
|2.022281|2.301556|2.603409|3.019092|3.391622|5.236913|5.274428|5.480324|3.984839|3.260248|3.192990|4.773435|2.656200|3.143684|3.534249|7.569964|10.929950|12.476752|0.245869|36.858105|
|2.027557|2.269051|2.513416|2.803961|3.020219|4.376108|4.100548|3.976041|3.091457|2.664819|2.685992|4.151807|2.234809|2.693698|2.784774|4.890323|7.521601|7.485784|0.194089|12.475874|36.858105|
|1.886742|2.164932|2.343735|2.748080|2.888416|4.554199|4.390952|5.100809|3.950156|3.144609|2.939832|4.423847|2.628599|3.146842|3.778782|7.853513|12.823070|13.416613|0.259053|8.119561|6.503046|73.516695|
|1.866524|2.151433|2.275992|2.672673|2.712970|4.259139|3.931503|4.550935|3.748039|3.040772|2.822446|4.296805|2.592345|3.132555|3.676778|6.195772|10.513920|7.947027|0.202369|5.268942|4.680965|25.383902|36.858105|
|2.010689|2.363897|2.478045|2.982773|2.947066|4.699128|4.262755|4.924357|4.154254|3.403210|3.149340|4.769083|2.882680|3.455709|3.982763|5.971938|9.590692|6.589935|0.192657|4.371433|3.866032|13.951634|13.741343|36.858105|
|1.904829|2.218690|2.261611|2.663074|2.562051|3.974047|3.382550|3.778685|3.439605|2.962984|2.754611|4.302808|2.621434|3.222640|3.411979|4.237201|7.192420|4.452450|0.130178|3.326417|3.078545|9.222404|7.896198|13.690468|36.858105|
|1.706217|1.944907|1.966973|2.251382|2.179472|3.309241|2.776369|3.069095|2.833545|2.473788|2.308770|3.669166|2.240508|2.806150|2.888306|3.497945|6.191362|3.751019|0.106015|2.978480|2.845352|8.189560|6.790550|7.904360|13.821226|36.858105|
|1.614603|1.820319|1.860043|2.107292|2.077945|3.141794|2.676558|2.970361|2.692344|2.321975|2.168646|3.438045|2.094416|2.623095|2.763889|3.540588|6.420469|3.957302|0.107558|3.220319|3.127761|9.415092|7.859028|6.878302|7.981099|13.694847|36.858105|
|1.678319|1.899105|1.975608|2.256442|2.268181|3.465606|3.053445|3.438698|2.997018|2.517323|2.346868|3.663581|2.221650|2.745616|3.042998|4.376664|7.945938|5.229637|0.135550|4.127226|3.953652|14.603984|13.650707|8.015135|6.962238|7.986061|13.910369|36.858105|
|1.564413|1.745256|1.823346|2.047939|2.085281|3.144198|2.751867|3.059844|2.676359|2.267868|2.127120|3.346282|2.017388|2.510610|2.731673|3.903258|7.266876|4.721432|0.118139|4.139618|4.126026|12.912065|8.124437|5.305383|4.682173|5.295278|8.181993|14.296819|97.533100|
|2.851310|3.496828|4.341444|5.797105|7.208384|11.614807|15.616800|8.062010|5.282941|4.727625|5.397702|7.553346|3.490125|3.930019|3.876792|6.602960|8.321449|6.997376|0.239621|6.255795|5.062566|8.291108|4.033508|4.200543|3.308975|2.761344|2.710558|3.138077|6.452305|73.516695|
|17.528470|8.772921|6.764112|4.492047|3.632060|3.943241|2.671972|2.235616|2.063093|2.175782|2.567118|4.699169|1.957433|2.446702|1.778820|2.035349|3.206794|2.129697|0.066156|2.079005|2.116374|3.385996|1.865494|1.982101|1.863053|1.679382|1.605851|1.680695|3.553105|5.133090|0.500000|
|17.531214|8.758487|5.447150|4.033601|3.169098|3.598913|2.427600|2.084835|1.962912|2.085131|2.426620|4.500998|1.910805|2.414607|1.713167|1.898550|3.020887|1.963676|0.060799|1.875559|1.892044|3.176331|1.786509|1.929009|1.854359|1.672938|1.576688|1.622739|3.400037|4.528865|0.301511|0.500000|
|17.529147|8.773480|6.764560|4.492330|3.632680|3.944702|2.566389|2.172668|2.064002|2.238604|2.675221|5.105144|2.054407|2.592373|1.781405|1.940950|3.084087|1.971543|0.060412|1.904943|1.891122|3.139547|1.740937|1.868902|1.771615|1.592084|1.509888|1.569348|3.304690|4.727254|0.301699|0.301513|0.500000|
|8.861294|17.511838|8.862059|6.864144|4.542956|5.022634|3.197559|2.673966|2.543162|2.791137|3.403126|6.451088|2.516498|3.121242|2.150129|2.330641|3.644192|2.343598|0.073511|2.165162|2.106599|3.708092|2.099752|2.339602|2.228257|1.946069|1.800392|1.859058|3.818915|5.743095|0.172942|0.212501|0.210690|0.500000|
|8.861267|17.510425|8.860962|6.863247|4.541716|5.019647|3.407392|2.793093|2.541490|2.672958|3.189952|5.689396|2.345416|2.877700|2.145636|2.498255|3.849959|2.621181|0.084554|2.429432|2.429615|4.130921|2.327889|2.572127|2.417435|2.111066|1.968679|2.051067|4.214413|6.513208|0.210673|0.212508|0.172946|0.303958|0.500000|
|6.873672|8.865500|17.487906|8.849704|6.906917|6.291011|4.075731|3.120546|2.785712|2.966381|3.732803|6.665916|2.536474|3.064100|2.284469|2.717572|4.131666|2.816604|0.089191|2.745951|2.703947|4.247611|2.282769|2.434452|2.198634|1.930222|1.850770|1.985133|4.166704|8.062920|0.203930|0.140388|0.169114|0.173820|0.211948|0.500000|
|6.873726|8.865949|17.489889|8.850968|6.910445|6.296590|3.729409|2.956663|2.787875|3.130711|4.088422|7.998686|2.757452|3.363886|2.289883|2.505289|3.879912|2.479647|0.076479|2.379692|2.277379|3.791128|2.066150|2.234278|2.053245|1.801514|1.708690|1.809288|3.782751|6.720517|0.169105|0.140390|0.203943|0.211985|0.173814|0.303437|0.500000|
|4.521504|6.829502|8.845394|17.540768|8.905445|9.558981|5.185459|4.019449|3.833635|4.463806|6.248382|11.695904|3.730943|4.357558|2.993748|3.200420|4.830039|3.056362|0.096570|2.731446|2.514239|4.608160|2.575326|2.933567|2.678043|2.251904|2.075758|2.189728|4.435875|8.508151|0.111005|0.108216|0.119377|0.205997|0.170335|0.173527|0.211802|0.500000|
|4.521226|6.828742|8.845833|17.542301|8.901282|9.542179|6.272112|4.466594|3.828442|4.021084|5.157002|8.387249|3.229918|3.756034|2.981866|3.686619|5.347430|3.772359|0.127275|3.336406|3.133193|5.515966|3.039939|3.441134|3.029658|2.521550|2.348814|2.527254|5.098348|11.936571|0.119367|0.108207|0.111006|0.170324|0.205938|0.211804|0.173548|0.301944|0.500000|
|3.645634|4.528106|6.850745|8.853762|17.674467|12.580182|7.544537|4.839697|4.072076|4.321146|5.857699|9.311024|3.380559|3.882419|3.087806|3.868386|5.607348|3.811632|0.118763|3.747059|3.381964|5.316198|2.737581|2.889173|2.481987|2.137500|2.072356|2.291627|4.805674|14.815594|0.102611|0.085415|0.097161|0.111941|0.120444|0.206528|0.170643|0.174324|0.213486|0.500000|
|3.647370|4.531369|6.854736|8.862546|17.669234|12.611146|5.833247|4.282846|4.077774|4.886702|7.639759|14.724175|3.970556|4.560657|3.100773|3.315560|5.017003|3.075443|0.092642|2.941226|2.635602|4.487987|2.383101|2.568523|2.277413|1.965736|1.877370|2.030688|4.237958|9.375486|0.097168|0.085457|0.102681|0.120595|0.111979|0.170541|0.206797|0.213922|0.174365|0.301012|0.500000|
|1.721976|1.974505|2.216576|2.666160|3.063257|5.418159|4.490978|6.564161|8.902624|6.027597|4.286717|6.212422|5.374583|6.214442|17.623189|6.304670|13.694038|4.194766|0.102414|3.669237|2.843891|6.676888|3.514302|3.601363|3.072260|2.682414|2.644823|2.959266|6.158053|6.531477|0.046929|0.044776|0.046723|0.054958|0.055292|0.060011|0.059583|0.074458|0.075310|0.081551|0.080455|0.500000|
|1.767870|2.043703|2.267812|2.754476|3.075803|5.446031|4.131310|5.535720|8.869339|7.438864|4.757596|7.064614|8.080045|9.409783|17.650654|4.731191|9.011848|3.443723|0.089725|2.952305|2.411182|5.577115|3.119146|3.414832|3.066590|2.634748|2.490519|2.667772|5.418207|5.901412|0.047442|0.046179|0.048206|0.058111|0.056796|0.059898|0.061449|0.080036|0.076686|0.078548|0.082166|0.300348|0.500000|
|1.787171|2.077389|2.283095|2.790853|3.050557|5.399862|4.550188|6.787269|8.874098|5.873696|4.227448|6.119472|5.170676|5.980022|17.631702|6.744512|14.093778|4.533910|0.113788|3.597962|2.857731|7.552650|4.313435|4.771604|4.069343|3.394104|3.216584|3.534126|6.948316|6.637345|0.048331|0.046868|0.047982|0.058399|0.059028|0.061053|0.060357|0.079331|0.080945|0.079771|0.078222|0.305770|0.300153|0.500000|
|2.138880|2.440100|2.839414|3.309481|3.900763|6.018076|6.168380|5.940759|4.242635|3.535949|3.552550|5.263739|2.828346|3.313507|3.597891|7.138832|9.957582|8.941686|0.209018|17.615964|8.871437|10.329537|4.260791|3.812237|2.983898|2.646808|2.782927|3.410399|7.573549|13.487650|0.061258|0.054436|0.056299|0.063340|0.070604|0.084032|0.072479|0.081766|0.099719|0.123810|0.093468|0.104175|0.083895|0.097787|0.500000|
|1.820181|2.047126|2.293970|2.628685|2.952689|4.584672|4.399218|4.889735|3.787185|3.071167|2.919667|4.407833|2.562873|3.068840|3.549401|6.964696|11.757472|8.983087|0.175285|17.550585|8.819031|13.498862|4.970939|4.007748|3.127972|2.874193|3.174198|4.092667|9.672657|8.539958|0.051784|0.047176|0.048032|0.054027|0.059497|0.066604|0.059170|0.067341|0.079060|0.088891|0.073061|0.106280|0.082222|0.100716|0.301692|0.500000|
|1.895546|2.111092|2.286574|2.537925|2.666649|3.879174|3.556258|3.572849|2.858415|2.459719|2.442376|3.805974|2.096428|2.550518|2.650964|4.484277|7.216718|6.802448|0.174574|8.782478|17.572466|12.879673|5.237080|4.070435|3.269927|3.109452|3.548567|4.634059|11.443638|7.450258|0.054686|0.049709|0.049033|0.054926|0.063179|0.067476|0.057666|0.064307|0.078981|0.080866|0.065276|0.074938|0.064101|0.077188|0.173258|0.209981|0.500000|
|2.261751|2.547465|2.824465|3.132878|3.307775|4.645715|4.323362|3.933701|3.045002|2.684409|2.782754|4.323475|2.237894|2.689709|2.675064|4.535082|6.743335|6.766493|0.206366|8.806913|17.541475|9.995612|4.402429|3.849642|3.094308|2.815870|3.011912|3.687054|8.300258|10.110380|0.066156|0.058356|0.057900|0.064732|0.076839|0.085776|0.069788|0.076484|0.099414|0.104681|0.078749|0.074343|0.064976|0.075908|0.212997|0.172874|0.300539|0.500000|
|1.926845|2.118643|2.351727|2.563588|2.789875|3.964052|3.574996|3.446962|2.774511|2.436559|2.467157|3.869358|2.074208|2.522422|2.526779|4.073142|6.514756|5.466383|0.141422|8.802250|17.524656|8.724522|3.750344|3.179780|2.624891|2.466465|2.705924|3.317812|7.984214|7.654601|0.056276|0.049903|0.050290|0.054506|0.062313|0.070908|0.059967|0.063907|0.077794|0.087606|0.068970|0.072682|0.061555|0.071006|0.212270|0.211940|0.301221|0.301469|0.500000|
|2.202158|2.645264|2.821824|3.530460|3.499952|5.792669|5.434119|6.349141|5.109781|4.109079|3.810235|5.607144|3.337450|3.897816|4.564102|7.148976|10.351014|7.273040|0.229277|4.605519|3.914499|12.455469|8.916518|17.768025|8.936009|5.649325|4.958982|5.671948|9.582386|9.165508|0.059949|0.058099|0.056830|0.072862|0.079755|0.076233|0.070138|0.096600|0.114863|0.093766|0.083009|0.110724|0.106796|0.149108|0.115970|0.113551|0.108971|0.110727|0.089427|0.500000|
|1.979732|2.326148|2.341766|2.773702|2.612847|4.040422|3.326532|3.648158|3.434731|3.052031|2.852596|4.503169|2.734331|3.376015|3.370412|3.835891|6.434295|3.867451|0.115438|2.965644|2.744359|7.445275|5.642377|8.945805|17.715690|8.931713|5.657658|4.998155|8.332758|5.675705|0.053170|0.053791|0.051151|0.065903|0.070367|0.062249|0.059091|0.079193|0.087375|0.069029|0.064786|0.082461|0.086261|0.110170|0.076040|0.077106|0.079200|0.077788|0.065960|0.217409|0.500000|
|1.628971|1.842525|1.840550|2.081215|1.997073|2.995707|2.452885|2.673881|2.527697|2.258079|2.117828|3.416872|2.084901|2.646035|2.591128|2.954433|5.252431|3.104604|0.088162|2.551383|2.462739|6.500561|4.909410|5.623595|8.906249|17.721920|8.892273|5.669851|9.595633|4.319241|0.044364|0.044716|0.042312|0.051582|0.055408|0.049941|0.047081|0.058352|0.064117|0.054143|0.050539|0.066847|0.067105|0.083393|0.064090|0.068716|0.074082|0.068134|0.060381|0.124169|0.214128|0.500000|
|1.494031|1.664284|1.691974|1.888820|1.863863|2.783840|2.335315|2.562387|2.356096|2.061904|1.934300|3.101345|1.885894|2.387185|2.436785|3.005654|5.515619|3.324942|0.089932|2.840460|2.814684|7.651181|5.633777|4.956199|5.645260|8.819154|17.725751|9.039838|16.872600|4.216534|0.041371|0.040700|0.038923|0.045720|0.049804|0.046897|0.043435|0.051706|0.057899|0.051800|0.047219|0.065573|0.061832|0.077527|0.068829|0.078922|0.089115|0.074980|0.069176|0.107648|0.123746|0.211975|0.500000|
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