Version2.4
2021-05-26T05:43:09Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
05-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[C@@H](C(=O)Nc1ccc(cc1)OC(F)F)Sc2nnc(n2CC(=O)[O-])c3ccc(cc3)Cl C13204192
RHF
6-31G(d)
(6D,7F)
C[C@@H](C(=O)Nc1ccc(cc1)OC(F)F)Sc2nnc(n2CC(=O)[O-])c3ccc(cc3)Cl
C01[X(C20H16Cl1F2N4O4S1)]
138
C1
520
C[C@@H](C(=O)Nc1ccc(cc1)OC(F)F)Sc1nnc(n1CC(=O)[O-])c1ccc(cc1)Cl
C[C@@H](C(=O)Nc1ccc(cc1)OC(F)F)Sc1nnc(n1CC(=O)[O-])c1ccc(cc1)Cl
C[C@H](Sc1nnc(n1CC([O-])=O)c2ccc(Cl)cc2)C(=O)Nc3ccc(OC(F)F)cc3
InChIKey=GXRSFFKCNMZVAX-NSHDSACASA-M
InChI=1S/C20H17ClF2N4O4S/c1-11(18(30)24-14-6-8-15(9-7-14)31-19(22)23)32-20-26-25-17(27(20)10-16(28)29)12-2-4-13(21)5-3-12/h2-9,11,19H,10H2,1H3,(H,24,30)(H,28,29)/p-1/t11-/m0/s1
InChI=1/C20H17ClF2N4O4S/c1-11(18(30)24-14-6-8-15(9-7-14)31-19(22)23)32-20-26-25-17(27(20)10-16(28)29)12-2-4-13(21)5-3-12/h2-9,11,19H,10H2,1H3,(H,24,30)(H,28,29)/p-1/t11-/m0/s1/fC20H16ClF2N4O4S/h24H/q-1
C[C@@H](C(=O)Nc1ccc(cc1)OC(F)F)Sc2nnc(n2CC(=O)[O-])c3ccc(cc3)Cl
C01[X(C20H16Cl1F2N4O4S1)]
138
C01
520
C[C@@H](C(=O)Nc1ccc(cc1)OC(F)F)Sc1nnc(n1CC(=O)[O-])c1ccc(cc1)Cl
C[C@@H](C(=O)N[C]1[CH][CH][C]([CH][CH]1)OC(F)F)S[C]1[N][N][C]([N]1C[C]([O])[O])[C]1[CH][CH][C]([CH][CH]1)Cl
C[C@H](S[C]1[N][N][C]([C]2[CH][CH][C](Cl)[CH][CH]2)N1C[C]([O])[O])C(=O)N[C]3[CH][CH][C]([CH][CH]3)OC(F)F
InChIKey=HSLRWCIPGAHRDR-NSHDSACASA-N
InChI=1S/C20H16ClF2N4O4S/c1-11(18(30)24-14-6-8-15(9-7-14)31-19(22)23)32-20-26-25-17(27(20)10-16(28)29)12-2-4-13(21)5-3-12/h2-9,11,19H,10H2,1H3,(H,24,30)/t11-/m0/s1
InChI=1/C20H16ClF2N4O4S/c1-11(18(30)24-14-6-8-15(9-7-14)31-19(22)23)32-20-26-25-17(27(20)10-16(28)29)12-2-4-13(21)5-3-12/h2-9,11,19H,10H2,1H3,(H,24,30)/t11-/m0/s1/f/h24H
3441.5020803795
-2339.8965832
1-A
23393.8913
124
396
520
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0.18594 0.20335 0.22431 0.23337 0.25114 0.26465 0.29722 0.31123 0.32207 0.33811 0.34475 0.34912 0.35033 0.35949 0.36626 0.37364 0.38229 0.38925 0.39274 0.40925 0.41580 0.42159 0.43157 0.43434 0.44236 0.44559 0.44684 0.44794 0.46752 0.46992 0.47235 0.47939 0.48557 0.48838 0.50060 0.50375 0.52122 0.52358 0.52882 0.53653 0.54643 0.56514 0.58699 0.59262 0.59439 0.60178 0.60905 0.61484 0.62081 0.63573 0.64104 0.66014 0.66303 0.66746 0.67377 0.67959 0.68110 0.69955 0.70170 0.70837 0.71662 0.73460 0.75710 0.77827 0.78964 0.79493 0.80548 0.81215 0.81633 0.82263 0.82594 0.82957 0.84088 0.84556 0.85076 0.86658 0.87155 0.87571 0.87983 0.88589 0.88634 0.89288 0.89787 0.89979 0.90487 0.91214 0.91679 0.92066 0.92629 0.93105 0.93421 0.93992 0.94510 0.95052 0.96878 0.98093 0.98529 0.99264 1.00159 1.00930 1.01388 1.01827 1.02196 1.02774 1.03766 1.04176 1.05359 1.06413 1.06977 1.08408 1.09156 1.09640 1.10043 1.10513 1.10888 1.11988 1.12554 1.13273 1.13863 1.15155 1.15428 1.16356 1.16992 1.17524 1.17638 1.19016 1.19387 1.19969 1.20405 1.20561 1.20928 1.21590 1.21749 1.22136 1.23060 1.23762 1.24346 1.24496 1.25775 1.26342 1.26903 1.27135 1.27779 1.28498 1.28992 1.29311 1.30030 1.30674 1.30968 1.32394 1.32780 1.33422 1.33737 1.34237 1.34955 1.36227 1.37326 1.37999 1.38969 1.39143 1.39611 1.40242 1.41620 1.42367 1.43297 1.44248 1.45610 1.46102 1.46803 1.47155 1.48324 1.49255 1.49765 1.50373 1.50746 1.51708 1.52952 1.53991 1.55315 1.55932 1.56742 1.58104 1.58903 1.59636 1.60413 1.62482 1.63274 1.64101 1.64509 1.65717 1.68369 1.69391 1.70369 1.72260 1.72513 1.73597 1.74020 1.74278 1.74875 1.75846 1.76624 1.77848 1.78070 1.79083 1.79595 1.79803 1.80588 1.81144 1.82019 1.83242 1.83685 1.84599 1.85207 1.85702 1.87955 1.88189 1.88988 1.89920 1.90453 1.90996 1.91395 1.92661 1.94538 1.95471 1.97949 1.99059 2.03887 2.04900 2.06398 2.08053 2.08846 2.10822 2.11604 2.13891 2.15851 2.16770 2.17514 2.17871 2.18311 2.19517 2.20374 2.21011 2.21231 2.22826 2.22902 2.23263 2.23756 2.25440 2.27236 2.27678 2.28389 2.29023 2.30724 2.31331 2.31793 2.33059 2.33644 2.34889 2.35311 2.35931 2.37042 2.37507 2.37890 2.38887 2.38938 2.39827 2.41817 2.42169 2.42245 2.44136 2.46022 2.46543 2.47198 2.48151 2.48263 2.49116 2.49347 2.50297 2.51399 2.52139 2.52693 2.53831 2.54894 2.55556 2.56306 2.58078 2.58945 2.61053 2.61376 2.62123 2.63684 2.65889 2.68894 2.69198 2.70014 2.70137 2.71543 2.72015 2.72644 2.73661 2.74163 2.74681 2.75530 2.76216 2.76567 2.78585 2.79173 2.81814 2.82622 2.83643 2.86037 2.86749 2.88274 2.89260 2.91788 2.93328 2.94190 2.96063 2.97203 2.97994 3.01759 3.03287 3.04113 3.05058 3.06256 3.06998 3.07912 3.09805 3.10836 3.13587 3.15230 3.16029 3.16435 3.17335 3.17648 3.19311 3.21091 3.21809 3.22301 3.23883 3.25312 3.27282 3.28909 3.30160 3.34123 3.37583 3.39314 3.41700 3.44805 3.46419 3.47280 3.49576 3.49771 3.51168 3.52640 3.56137 3.57825 3.59602 3.65326 3.70322 3.73471 3.81067 3.89112 3.95382 4.30689 4.44262 4.46974 4.55752 4.58544 4.60566 4.61498 4.62829 4.63340 4.64285 4.66649 4.68379 4.70756 4.73582 4.74101 4.75860 4.78270 4.82142 4.82462 4.84144 4.84956 4.87229 4.92205 4.92776 4.94919 4.98873 5.04795 5.10993 5.18578 5.25087 5.31545 5.84597
10.78351
0.4420 -3.0613 0.4802
3.1301
|XX|YY|ZZ|XY|XZ|YZ|
-256.0693 -242.3618 -206.3541 -2.1149 -5.9584 0.8598
|XX|YY|ZZ|XY|XZ|YZ|
-21.1409 -7.4334 28.5743 -2.1149 -5.9584 0.8598
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
226.5230 -151.7414 -14.1125 125.6933 -10.6178 94.8740 24.9234 -0.5153 -8.1051 -34.5430
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-24379.9115 -6518.0204 -790.0945 -1005.4502 -67.5732 -312.2184 -6.8159 -102.1171 33.2705 -5488.0721 -4261.1637 -1151.0896 -109.7289 11.0664 -54.4994
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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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
16.8481 22.3856 24.1387 32.0425 46.0062 50.2263 58.2534 65.6437 68.2967 78.7904 84.2730 94.3726 111.2412 114.0643 133.9730 160.6754 177.7066 185.3544 205.6486 232.3914 251.1935 264.9913 281.0165 292.4268 301.0981 326.6119 339.6024 362.0138 380.6295 394.6552 423.7580 437.9751 445.8234 463.9223 468.2434 469.9967 504.9189 538.3388 560.5154 568.3412 594.7859 603.3415 605.3852 610.8158 667.4615 686.9755 693.2922 701.9046 744.5693 762.8991 781.5176 793.6046 803.2036 809.4725 830.4860 836.4458 866.9503 877.7760 886.8762 925.1211 931.8430 945.1090 946.5291 970.1645 984.6376 1000.1336 1019.9032 1064.9973 1083.4511 1093.2474 1102.6229 1105.3157 1114.6903 1118.3345 1125.0168 1145.4398 1190.0234 1194.3831 1197.5533 1202.9636 1204.7110 1211.1409 1219.9365 1250.3694 1253.8223 1274.9468 1275.7303 1289.7451 1306.5799 1307.7986 1318.6784 1328.3141 1386.2105 1399.8800 1410.9348 1427.9721 1451.5492 1459.4642 1465.5031 1508.9431 1539.1270 1549.0938 1554.0166 1557.8954 1563.4477 1573.1689 1585.1051 1594.1871 1622.9508 1638.8836 1639.5417 1653.8228 1665.6613 1698.0336 1726.8381 1758.6825 1768.4781 1815.6615 1815.7670 1826.7246 1900.2369 1944.8547 3205.7276 3280.0888 3284.7449 3315.2760 3334.6947 3337.2413 3374.0648 3377.1044 3387.1826 3388.4941 3390.1742 3395.4736 3405.2988 3406.6399 3455.0768 3627.5190
13.2814 10.0944 8.1136 9.2106 6.8817 5.3199 5.9574 10.5714 5.3134 8.6829 9.6445 7.9350 8.5035 11.1299 5.9229 10.2701 8.5922 9.7552 6.6239 7.3894 5.1104 4.6428 1.1247 5.0034 6.4831 6.1819 6.2763 4.4794 9.2698 5.2642 5.4706 6.6734 8.0087 3.0629 6.0423 3.1578 9.9099 5.6500 7.0316 6.0571 5.3561 10.0528 2.6567 3.7228 4.4803 5.6637 7.0364 7.2977 6.2526 4.3683 4.4335 4.6317 8.7731 7.3077 4.8252 5.2164 4.3199 5.3871 7.5155 2.9605 1.4303 1.3939 1.3115 1.3767 1.8306 4.5137 3.4666 5.2213 1.3570 1.3976 2.0526 4.0433 2.6279 3.2817 1.4014 1.3619 4.9153 2.1555 2.2777 2.1623 2.7602 1.5405 4.5111 5.4184 5.9722 2.5777 3.4972 2.2732 1.1859 1.9950 2.1712 1.9635 3.7961 2.8425 1.5612 2.4095 1.2897 1.3395 1.7056 2.9079 2.7419 1.8562 1.2275 2.9604 1.4128 2.6971 1.2928 3.4194 1.4389 1.0477 1.0564 5.6848 2.7389 2.4172 7.0883 3.0529 6.8425 5.1580 5.5588 2.3469 11.0413 5.8253 1.0452 1.0921 1.0610 1.1033 1.1068 1.0895 1.0940 1.0909 1.0927 1.0902 1.0917 1.0953 1.0961 1.0966 1.0935 1.0852
0.0022 0.0030 0.0028 0.0056 0.0086 0.0079 0.0119 0.0268 0.0146 0.0318 0.0404 0.0416 0.0620 0.0853 0.0626 0.1562 0.1599 0.1975 0.1651 0.2351 0.1900 0.1921 0.0523 0.2521 0.3463 0.3885 0.4265 0.3459 0.7913 0.4831 0.5788 0.7542 0.9379 0.3884 0.7805 0.4110 1.4885 0.9647 1.3016 1.1527 1.1164 2.1561 0.5737 0.8183 1.1760 1.5748 1.9927 2.1183 2.0423 1.4980 1.5954 1.7187 3.3347 2.8212 1.9608 2.1503 1.9130 2.4455 3.4829 1.4928 0.7318 0.7336 0.6923 0.7634 1.0457 2.6601 2.1246 3.4892 0.9385 0.9841 1.4703 2.9104 1.9238 2.4182 1.0450 1.0528 4.1012 1.8117 1.9245 1.8437 2.3602 1.3314 3.9555 4.9911 5.5317 2.4687 3.3534 2.2279 1.1928 2.0104 2.2245 2.0412 4.2978 3.2819 1.8312 2.8948 1.6011 1.6810 2.1583 3.9010 3.8269 2.6245 1.7465 4.2333 2.0346 3.9328 1.9138 5.1201 2.2330 1.6580 1.6731 9.1610 4.4772 4.1063 12.4537 5.5633 12.6086 10.0185 10.7982 4.6142 23.4901 12.9820 6.3287 6.9228 6.7445 7.1447 7.2519 7.1494 7.3380 7.3304 7.3861 7.3753 7.3929 7.4405 7.4888 7.4984 7.6907 8.4133
0.2501 0.3089 0.7348 0.0360 3.6395 0.6686 0.7352 2.2029 3.7761 8.1150 0.5307 2.5516 2.0081 10.9846 4.1161 6.5808 1.8768 33.4639 3.3840 10.2979 4.9760 4.0958 1.2457 3.9910 3.4102 0.7247 6.6713 0.9772 9.1305 4.3053 2.4613 6.6867 2.3942 0.3087 7.8543 0.2129 0.4010 15.7083 8.5040 2.5958 15.0935 5.3123 21.8791 17.1534 11.7105 6.7455 0.2211 3.9814 56.7582 14.9831 15.8056 0.5658 6.9434 11.8121 11.0094 7.2804 41.0297 26.1062 20.7693 35.1563 42.7999 21.6670 16.8942 30.4074 64.2499 12.3462 21.5574 1.9286 7.3025 2.2602 12.5855 71.6623 0.7332 1.2955 11.5074 0.9946 25.4302 4.0844 6.3670 18.7241 19.4529 23.4592 55.6476 217.3843 2.0384 20.2792 3.3817 81.9395 4.3894 37.9502 8.0448 87.8146 907.9997 0.0850 44.8619 24.6067 1.4799 6.4631 87.7123 12.5615 42.8378 53.8448 47.6132 243.2585 36.7323 96.6085 113.9533 20.5149 12.9572 4.4833 16.1237 90.2505 138.5749 290.8036 4.6711 185.5361 12.8634 34.1705 25.1026 119.5958 710.2388 263.3199 46.7823 20.3716 14.7369 15.5207 17.8039 0.6618 16.2494 118.1602 17.4778 3.6538 4.8383 12.2101 6.7899 4.6724 0.4375 536.8358
0.2085 0.6060 1.6454 0.7849 1.9943 2.9579 5.1447 1.1863 2.3194 1.3283 1.0035 2.7145 0.9443 2.0109 0.6612 0.3484 0.1807 0.9339 0.1636 0.5232 1.7084 0.8985 0.2611 1.5869 1.0476 0.7689 0.8103 2.1774 1.2914 2.9782 2.4714 2.3778 2.9752 1.5712 1.5018 0.2051 2.2295 1.7527 3.8855 1.2647 3.8455 1.8035 1.2743 1.1448 1.6464 30.0414 7.8091 5.1707 4.6110 3.0159 1.2817 0.2520 3.9688 12.3174 10.3560 5.5702 2.1963 7.3569 3.8211 30.6252 8.6271 2.6296 1.9541 1.3229 1.0903 7.5866 3.5429 7.3279 2.2528 2.6283 6.0095 2.2194 2.0614 11.1447 2.3477 1.8142 48.2149 0.8592 13.6160 3.0437 9.2435 3.7342 2.9103 2.1264 25.8984 8.9590 2.3622 5.0669 7.8901 2.0865 1.3222 4.9991 3.5195 1.1320 14.0045 62.6311 2.6936 3.3561 7.4023 26.8291 3.9582 4.7476 6.4869 5.8253 1.9015 4.3173 4.0601 45.3924 97.5398 13.9496 19.8847 95.8071 2.7196 10.0873 85.7198 13.2479 8.7302 121.5256 303.6881 8.9109 1.8477 24.3124 132.6722 71.7376 88.1775 65.0240 45.2024 9.8652 73.7634 170.4312 109.9239 22.8553 94.0336 103.2876 14.0421 209.0281 48.4299 130.8855
0.7317 0.7477 0.7279 0.7288 0.7361 0.7283 0.7351 0.6854 0.7251 0.6473 0.5611 0.4564 0.6402 0.4221 0.6421 0.4553 0.7261 0.6491 0.7247 0.6822 0.3667 0.4604 0.7274 0.1945 0.7458 0.4644 0.6444 0.7495 0.7267 0.4643 0.3190 0.5194 0.2733 0.3107 0.3141 0.7473 0.7477 0.6553 0.4858 0.7073 0.3029 0.7380 0.4830 0.6499 0.2228 0.1925 0.7383 0.7020 0.6282 0.2334 0.7268 0.6373 0.2017 0.1264 0.4530 0.4084 0.5605 0.2924 0.0834 0.1245 0.2515 0.5402 0.2409 0.6775 0.5022 0.1085 0.4199 0.3164 0.7230 0.4654 0.7453 0.2989 0.3659 0.1754 0.3875 0.1903 0.2275 0.4550 0.2408 0.5770 0.5515 0.6689 0.3470 0.7500 0.5501 0.1282 0.6664 0.3224 0.1487 0.4655 0.6899 0.1666 0.7416 0.7444 0.7483 0.1862 0.6305 0.4510 0.2736 0.4328 0.5890 0.0631 0.7478 0.2498 0.2699 0.1763 0.7478 0.1877 0.3384 0.7458 0.7267 0.2382 0.7071 0.3682 0.2553 0.4853 0.4410 0.2001 0.5111 0.6623 0.4436 0.2441 0.1069 0.6028 0.1034 0.6678 0.7299 0.0378 0.4864 0.2544 0.3628 0.6421 0.6399 0.1629 0.3715 0.1440 0.2082 0.1975
0.8451 0.8556 0.8425 0.8431 0.8480 0.8428 0.8474 0.8133 0.8406 0.7859 0.7189 0.6268 0.7806 0.5937 0.7820 0.6257 0.8413 0.7872 0.8404 0.8111 0.5366 0.6305 0.8422 0.3257 0.8544 0.6342 0.7838 0.8568 0.8417 0.6342 0.4837 0.6836 0.4293 0.4741 0.4780 0.8554 0.8557 0.7918 0.6539 0.8286 0.4650 0.8493 0.6514 0.7878 0.3644 0.3228 0.8494 0.8249 0.7716 0.3785 0.8418 0.7785 0.3356 0.2244 0.6236 0.5799 0.7184 0.4525 0.1539 0.2214 0.4019 0.7015 0.3882 0.8078 0.6686 0.1957 0.5915 0.4807 0.8393 0.6352 0.8540 0.4602 0.5357 0.2985 0.5586 0.3197 0.3707 0.6254 0.3881 0.7318 0.7109 0.8016 0.5152 0.8571 0.7097 0.2272 0.7998 0.4876 0.2589 0.6352 0.8165 0.2857 0.8517 0.8535 0.8560 0.3140 0.7734 0.6216 0.4296 0.6041 0.7413 0.1187 0.8557 0.3997 0.4250 0.2998 0.8557 0.3161 0.5057 0.8544 0.8417 0.3848 0.8284 0.5383 0.4067 0.6534 0.6121 0.3334 0.6765 0.7968 0.6145 0.3924 0.1931 0.7521 0.1874 0.8008 0.8439 0.0729 0.6544 0.4056 0.5325 0.7820 0.7804 0.2801 0.5417 0.2518 0.3446 0.3299
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
6 6 1 6 8 7 6 6 6 6 6 6 8 6 9 9 16 6 7 7 6 7 6 6 8 8 6 6 6 6 6 6 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 18.99840 18.99840 31.97207 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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
9424.6752 36318.0285 44088.0694
1.00000 0.00140 0.00052 -0.00139 0.99989 -0.01447 -0.00054 0.01447 0.99990
1
0.00919 0.00238 0.00196
0.19149 0.04969 0.04093
24.24 32.21 34.73 46.10 66.19 72.26 83.81 94.45 98.26 113.36 121.25 135.78 160.05 164.11 192.76 231.18 255.68 266.68 295.88 334.36 361.41 381.26 404.32 420.74 433.21 469.92 488.61 520.86 547.64 567.82 609.69 630.15 641.44 667.48 673.70 676.22 726.47 774.55 806.46 817.72 855.76 868.07 871.01 878.83 960.33 988.40 997.49 1009.88 1071.27 1097.64 1124.43 1141.82 1155.63 1164.65 1194.88 1203.46 1247.35 1262.92 1276.02 1331.04 1340.71 1359.80 1361.84 1395.85 1416.67 1438.97 1467.41 1532.29 1558.84 1572.94 1586.43 1590.30 1603.79 1609.03 1618.65 1648.03 1712.18 1718.45 1723.01 1730.80 1733.31 1742.56 1755.22 1799.00 1803.97 1834.36 1835.49 1855.66 1879.88 1881.63 1897.28 1911.15 1994.45 2014.12 2030.02 2054.53 2088.46 2099.84 2108.53 2171.03 2214.46 2228.80 2235.88 2241.46 2249.45 2263.44 2280.61 2293.68 2335.06 2357.99 2358.93 2379.48 2396.52 2443.09 2484.53 2530.35 2544.45 2612.33 2612.48 2628.25 2734.02 2798.21 4612.33 4719.32 4726.02 4769.94 4797.88 4801.55 4854.53 4858.90 4873.40 4875.29 4877.70 4885.33 4899.47 4901.40 4971.08 5219.19
0.374455
0.401357
0.402302
0.312017
-2339.522128
-2339.495226
-2339.494282
-2339.584566
3.028140D-04
MUNgauss
RevisionA2.1
retrievium
26-May-2021
DUDE C[C@@H](C(=O)Nc1ccc(cc1)OC(F)F)Sc2nnc(n2CC(=O)[O-])c3ccc(cc3)Cl C13204192
RHF
6-31G(d)
(6D,10F)
C1
481.054886
|X|Y|Z|
24.662672 134.833836 67.863856
60.882505
21
|36.858105|
|12.505935|36.858105|
|8.815877|17.676461|0.500000|
|7.546285|12.464349|0.246866|36.858105|
|6.682582|7.996442|0.164240|15.817393|73.516695|
|5.247780|7.895991|0.214795|14.106807|14.911584|53.358707|
|3.884408|5.044523|0.137085|7.712622|11.656851|18.450571|36.858105|
|3.545043|4.208861|0.109606|6.286130|11.636294|10.528097|13.694284|36.858105|
|2.819087|3.233505|0.086152|4.327670|8.005535|6.980846|7.924339|13.746093|36.858105|
|2.511557|2.916766|0.080052|3.705128|6.491006|6.215036|6.880836|7.960651|13.830914|36.858105|
|2.618429|3.147769|0.088826|3.930276|6.479633|7.075352|7.913284|6.865819|7.948665|13.795898|36.858105|
|3.165710|4.022036|0.115206|5.218577|7.998209|10.854759|13.655758|7.917603|6.881776|7.974905|13.790974|36.858105|
|2.127146|2.405801|0.066130|2.925096|5.203136|4.658903|4.577164|5.196935|7.946979|13.659346|7.944848|5.204830|73.516695|
|1.966720|2.182635|0.060614|2.593231|4.594894|4.079365|3.821876|4.270862|5.948920|8.088957|5.908506|4.259107|25.296435|36.858105|
|1.957930|2.185181|0.061854|2.553039|4.405503|4.098018|3.772383|3.935217|4.990102|6.833327|6.099076|4.419263|15.267051|14.264836|97.533100|
|2.020915|2.202357|0.060773|2.631122|4.740784|4.060637|3.750781|4.423701|6.143361|6.787774|4.912844|3.891100|15.265885|14.242093|20.051209|97.533100|
|6.816294|10.290587|0.222918|6.967460|10.160204|7.461335|4.076613|3.468125|2.817716|2.618999|2.846845|3.523113|3.935504|1.985261|4.442778|4.416122|388.023441|
|5.398592|6.946697|0.204806|4.771524|6.991592|5.863295|3.339545|2.822963|2.381233|2.285422|2.529236|3.079954|3.499704|1.798725|4.104180|3.979742|76.923439|36.858105|
|5.124139|5.553140|0.162723|3.910198|5.995707|4.770015|2.807978|2.450180|2.099035|2.009642|2.189118|2.596761|3.123854|1.626937|3.715567|3.628007|49.960747|14.771782|53.358707|
|3.947077|4.287034|0.132750|3.257419|5.014823|4.193382|2.540972|2.211876|1.930877|1.881201|2.067576|2.424705|2.952868|1.550612|3.577830|3.439583|35.248333|8.938454|19.188574|53.358707|
|3.639239|4.248997|0.136366|3.344868|5.045048|4.497450|2.733395|2.324521|2.035633|2.014218|2.258547|2.675491|3.148771|1.646125|3.826208|3.613100|35.221325|8.941828|12.154483|20.050135|36.858105|
|4.141470|5.333915|0.171307|4.134219|6.033353|5.577343|3.281247|2.714218|2.334103|2.302445|2.613220|3.185887|3.539736|1.822622|4.213883|3.981217|48.904746|14.008002|11.902494|11.914411|14.091612|53.358707|
|3.547626|4.701109|0.147715|4.096341|5.968328|5.960973|3.635218|2.918218|2.537105|2.567106|3.007889|3.715917|3.923544|1.994558|4.634675|4.279350|41.415858|7.527912|7.223601|7.217081|7.517226|17.769155|36.858105|
|3.597282|4.928113|0.163706|4.634499|6.482018|7.598190|4.606271|3.460316|2.975698|3.069629|3.774664|4.961903|4.567159|2.315015|5.474189|4.932431|36.152266|5.609602|5.783296|5.699506|5.398629|10.190673|12.329739|36.858105|
|4.195462|5.896035|0.222040|5.325772|7.099615|8.953568|4.981160|3.685640|3.082095|3.105876|3.757434|5.056468|4.564963|2.348596|5.585775|5.101786|36.887256|5.729787|6.094139|5.924300|5.344933|9.438355|8.005803|15.339693|73.516695|
|3.029273|3.968346|0.123877|4.031196|5.894731|6.803302|4.611200|3.477392|3.100966|3.335985|4.282364|5.503545|4.989002|2.499351|5.957285|5.197090|29.256479|4.243697|4.605397|4.563450|4.152635|7.180995|8.206441|15.594933|15.195140|73.516695|
|2.905889|3.313300|0.105769|2.778573|4.262442|3.866150|2.442825|2.091827|1.871834|1.884675|2.125328|2.466519|2.985308|1.575349|3.700396|3.436814|25.908461|5.332192|7.280823|10.609015|12.895087|10.302037|6.090690|4.822689|8.273098|7.030206|36.858105|
|2.741166|3.169473|0.103372|2.752490|4.188696|3.980604|2.552290|2.159139|1.946234|1.989204|2.279459|2.646210|3.148962|1.670812|3.979669|3.624307|23.427539|4.414733|5.715384|7.268448|7.634038|8.318677|5.854302|5.346909|9.244874|7.934401|13.699863|36.858105|
|2.297673|2.587132|0.082163|2.317125|3.602899|3.360817|2.224152|1.916288|1.760526|1.816477|2.068756|2.336728|2.922290|1.566142|3.751797|3.387600|18.929289|3.352798|4.442849|5.455611|5.057768|5.807227|4.276292|4.083280|7.023095|6.584210|7.908382|13.753914|36.858105|
|2.082521|2.291713|0.071066|2.051076|3.244363|2.915899|1.943765|1.705076|1.576109|1.617533|1.814344|2.020481|2.628594|1.411413|3.354728|3.061620|17.099736|3.013871|4.127001|5.130535|4.492733|5.021056|3.585681|3.281952|5.617377|5.377738|6.893564|7.983096|13.790186|36.858105|
|2.147279|2.338113|0.071636|2.056812|3.270975|2.863135|1.890007|1.668124|1.533114|1.557112|1.730425|1.932879|2.527178|1.350601|3.178206|2.942258|17.936455|3.249041|4.597058|5.955244|5.072441|5.345546|3.620175|3.137212|5.359221|5.051765|7.906973|6.861860|7.905866|13.775581|36.858105|
|2.495956|2.742233|0.084459|2.344278|3.691701|3.220060|2.080591|1.822002|1.652008|1.662884|1.849534|2.098972|2.671101|1.416850|3.315337|3.095051|21.622935|4.185566|6.051579|8.586044|7.683191|7.111553|4.441809|3.617467|6.179716|5.596854|13.706953|7.938766|6.870464|7.990935|13.773928|36.858105|
|1.758333|1.906584|0.058216|1.746071|2.803812|2.488448|1.695294|1.509529|1.416307|1.462209|1.627118|1.774011|2.409789|1.305774|3.113075|2.829088|14.041411|2.361772|3.232616|3.829930|3.180459|3.764959|2.755934|2.615841|4.499156|4.448548|4.221131|4.765780|7.028888|10.888380|7.032721|4.770301|448.794386|
|17.522780|8.858224|0.211684|6.851385|11.023643|6.985398|3.896976|3.625488|2.883888|2.549637|2.633377|3.157766|3.837998|2.021794|4.548563|4.737612|36.031115|4.347445|5.718126|4.716437|3.245511|4.885828|3.167133|3.339266|7.088778|5.080876|2.691087|2.602666|2.213710|1.998293|2.033627|2.323018|13.698168|0.500000|
|17.593005|8.866597|0.212551|5.504824|8.720082|5.807014|3.279362|2.980953|2.449866|2.231097|2.343614|2.793108|3.413474|1.788164|4.031857|4.109962|45.793587|5.939734|8.555612|6.311676|4.022066|5.963766|3.547822|3.454168|7.091129|5.120155|3.138741|2.881039|2.399923|2.196642|2.299508|2.711687|14.754158|0.300187|0.500000|
|17.615527|8.824051|0.173143|6.907392|12.884684|6.398998|3.673515|3.505415|2.805242|2.460280|2.511599|2.974394|3.732558|1.931747|4.265983|4.484798|44.956472|4.649915|6.025839|4.682999|3.177609|4.912802|3.179849|3.174302|6.302566|4.898034|2.580373|2.424786|2.066407|1.897062|1.964588|2.264720|13.013475|0.300988|0.299818|0.500000|
|4.991308|7.722430|0.251638|9.461566|10.828011|25.697083|9.279731|5.738806|4.282740|4.086361|4.908775|7.595256|5.614650|2.811984|6.530323|6.201720|39.706313|4.807310|5.200650|4.670226|3.802423|6.556072|5.279854|7.525186|17.794381|11.098642|3.266205|3.432638|2.832657|2.404083|2.338721|2.645802|16.217759|0.134509|0.118575|0.119152|0.500000|
|3.908733|4.441282|0.110907|6.825829|14.693346|9.561056|8.916196|17.819649|8.932482|5.667270|4.956288|5.641889|7.481819|3.621440|7.479030|8.744265|25.314482|2.829074|3.384495|3.010243|2.280672|3.599671|2.758699|3.161950|6.057635|5.489390|2.029687|2.065039|1.829537|1.641810|1.620819|1.778602|11.660241|0.112181|0.089103|0.110649|0.143494|0.500000|
|2.601669|2.881294|0.076046|3.740430|7.204114|5.641588|5.636097|8.903920|17.735010|8.964517|5.659912|4.958029|12.946631|5.868396|10.368052|15.019543|18.051358|2.153918|2.623125|2.413483|1.849253|2.849638|2.241581|2.561078|4.709592|4.702795|1.704970|1.760570|1.604712|1.450494|1.416604|1.521135|10.538915|0.074287|0.063167|0.073118|0.097910|0.214769|0.500000|
|2.336578|2.776197|0.079375|3.305560|5.439290|5.731663|5.630528|4.950082|5.659318|8.944390|17.739200|8.917352|12.935017|5.793050|14.622269|10.164173|18.329980|2.357540|2.797622|2.683958|2.171451|3.378927|2.893020|3.611818|6.229298|7.566803|2.082940|2.259822|2.082163|1.825009|1.724867|1.823296|13.266751|0.065064|0.059129|0.062118|0.115940|0.107612|0.124626|0.500000|
|3.145483|4.082593|0.122076|4.905714|7.217150|10.019227|8.891629|5.635968|4.956157|5.661477|8.926613|17.705855|7.479731|3.599768|8.676295|7.372129|26.152352|3.352957|3.791360|3.596956|2.995720|4.917430|4.416584|6.483859|11.273915|13.778743|2.788102|3.054625|2.668099|2.263517|2.143453|2.331118|15.772015|0.086081|0.078676|0.080571|0.232100|0.124059|0.107605|0.214756|0.500000|
|1.779956|1.957743|0.054250|2.286499|4.075555|3.523441|3.190480|3.519370|4.653596|5.861127|4.650782|3.520842|17.233698|17.720513|21.768598|21.768080|12.873830|1.650590|2.044115|1.955510|1.521999|2.278858|1.828545|2.088205|3.729871|4.013696|1.464189|1.548194|1.462221|1.327333|1.271600|1.327681|9.931134|0.050585|0.045317|0.048810|0.068031|0.085587|0.132539|0.132281|0.085468|0.500000|
|3.498848|4.653331|0.135780|4.215552|6.280608|5.992244|3.724057|3.022174|2.627832|2.644452|3.069957|3.764248|4.040508|2.024544|4.636752|4.327553|45.576111|7.023661|6.666121|6.234276|5.809553|12.536584|17.643595|8.907910|11.077506|13.067631|4.729623|4.440601|3.495628|3.060388|3.136186|3.767879|19.600966|0.085434|0.095528|0.089872|0.139819|0.079517|0.064572|0.081444|0.121090|0.051712|0.500000|
|2.983553|3.729626|0.115675|3.333048|5.021539|4.862559|3.108833|2.558635|2.283480|2.345148|2.740965|3.264508|3.655998|1.874596|4.382554|3.998609|31.687794|5.721662|6.181123|6.671409|7.131894|12.536553|17.645599|8.827767|10.934071|13.013729|6.882445|6.775588|4.998126|4.171802|4.172584|5.058621|25.116479|0.075410|0.083946|0.075293|0.116582|0.067050|0.056556|0.075008|0.107468|0.048157|0.304233|0.500000|
|2.991382|3.566901|0.120404|3.115256|4.636746|4.635203|2.933066|2.424606|2.165125|2.220369|2.585231|3.067409|3.468948|1.836002|4.401921|3.977398|25.376718|4.664427|5.750762|6.834208|7.043742|8.862863|6.638033|6.919385|12.515536|9.701674|8.907739|17.728184|8.930347|5.668579|4.947565|5.646426|31.575955|0.079484|0.085754|0.072502|0.114889|0.063810|0.053815|0.070887|0.100620|0.046857|0.134120|0.197348|0.500000|
|2.171058|2.444471|0.077574|2.238448|3.488797|3.301006|2.221072|1.914220|1.774626|1.849806|2.118813|2.370804|2.988847|1.612513|3.902429|3.475072|17.479169|2.976955|3.895524|4.587386|4.112668|5.018782|3.839822|3.915921|6.797363|6.547725|5.631430|8.906637|17.751177|8.921534|5.635986|4.953368|53.704109|0.058843|0.062161|0.054376|0.077279|0.050396|0.044871|0.059863|0.075511|0.041824|0.088780|0.121845|0.214962|0.500000|
|1.957691|2.099916|0.063371|1.862213|2.997997|2.573474|1.714009|1.530374|1.414979|1.434839|1.580807|1.747548|2.345508|1.256755|2.947339|2.741927|16.144755|2.849807|4.080871|5.128685|4.124636|4.509405|3.070555|2.683613|4.593916|4.392697|5.627944|4.948473|5.637572|8.921671|17.745785|8.899638|53.813161|0.051598|0.058265|0.050280|0.057642|0.041464|0.036542|0.043821|0.053276|0.033019|0.076177|0.096572|0.107472|0.124161|0.500000|
|2.497703|2.694976|0.081253|2.285981|3.640698|3.078784|1.986941|1.758216|1.592235|1.590173|1.750737|1.979737|2.559719|1.355470|3.148186|2.971573|21.783340|4.227615|6.415712|9.182155|7.135830|6.736427|4.066141|3.260273|5.588482|5.067243|8.936220|5.652965|4.952810|5.669089|8.928303|17.743571|31.581879|0.063904|0.076341|0.063603|0.069220|0.048076|0.040948|0.047693|0.060312|0.035363|0.099846|0.124074|0.124296|0.107567|0.214326|0.500000|
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