Version2.2
2021-02-11T06:08:17Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
29-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc2ncc3n2cccc3 C24902849
RHF
6-31G(d)
(6D,7F)
CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc2ncc3n2cccc3
C01[X(C19H17F3N4O2S1)]
132
C1
473
O=C(Nc1ccccc1C(F)(F)F)CN(C(=O)CSc1ncc2n1cccc2)C
O=C(Nc1ccccc1C(F)(F)F)CN(C(=O)CSc1ncc2n1cccc2)C
Fc1cccc(N[C@H]2[NH+]=C3C=CC=CC3=NC2=N[S](=O)(=O)c4ccc(Br)cc4)c1
InChIKey=RZBUJWBNOPYDDP-UHFFFAOYSA-N
InChI=1S/C19H17F3N4O2S/c1-25(11-16(27)24-15-8-3-2-7-14(15)19(20,21)22)17(28)12-29-18-23-10-13-6-4-5-9-26(13)18/h2-10H,11-12H2,1H3,(H,24,27)
InChI=1/C19H17F3N4O2S/c1-25(11-16(27)24-15-8-3-2-7-14(15)19(20,21)22)17(28)12-29-18-23-10-13-6-4-5-9-26(13)18/h2-10H,11-12H2,1H3,(H,24,27)/f/h24H
CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc2ncc3n2cccc3
C01[X(C19H17F3N4O2S1)]
132
C01
473
O=C(Nc1ccccc1C(F)(F)F)CN(C(=O)CSc1ncc2n1cccc2)C
O=C(N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)CN(C(=O)CS[C]1[N][CH][C]2[CH]=[CH][CH]=CN12)C
CN(CC(=O)N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)C(=O)CS[C]2[N][CH][C]3C=CC=CN23
InChIKey=RZBUJWBNOPYDDP-UHFFFAOYSA-N
InChI=1S/C19H17F3N4O2S/c1-25(11-16(27)24-15-8-3-2-7-14(15)19(20,21)22)17(28)12-29-18-23-10-13-6-4-5-9-26(13)18/h2-10H,11-12H2,1H3,(H,24,27)
InChI=1/C19H17F3N4O2S/c1-25(11-16(27)24-15-8-3-2-7-14(15)19(20,21)22)17(28)12-29-18-23-10-13-6-4-5-9-26(13)18/h2-10H,11-12H2,1H3,(H,24,27)/f/h24H
2765.4562280695
-1792.7729036
1-A
22335.9741
109
364
473
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-91.95674 -26.34894 -26.34794 -26.34193 -20.54389 -20.53704 -15.64173 -15.61069 -15.59980 -15.55061 -11.51393 -11.36563 -11.36102 -11.31689 -11.30676 -11.29074 -11.28367 -11.27128 -11.26808 -11.26798 -11.26444 -11.25716 -11.25093 -11.25024 -11.24626 -11.24397 -11.24272 -11.24011 -11.23802 -8.96646 -6.64937 -6.64790 -6.64574 -1.74521 -1.64384 -1.63823 -1.41683 -1.40483 -1.37248 -1.27316 -1.26187 -1.21870 -1.17114 -1.11190 -1.08734 -1.07183 -1.05482 -1.04259 -1.00908 -0.98617 -0.96826 -0.95514 -0.90482 -0.88092 -0.87870 -0.87197 -0.83412 -0.83018 -0.82726 -0.80765 -0.79435 -0.79382 -0.75366 -0.72630 -0.71598 -0.71436 -0.71186 -0.70927 -0.69967 -0.68417 -0.67414 -0.66732 -0.66418 -0.66231 -0.66036 -0.65182 -0.64733 -0.64180 -0.63687 -0.63399 -0.62421 -0.61994 -0.61281 -0.60111 -0.59116 -0.58720 -0.58182 -0.56959 -0.55411 -0.54825 -0.54343 -0.53369 -0.53132 -0.51811 -0.51676 -0.51376 -0.48422 -0.46451 -0.44614 -0.44376 -0.44131 -0.43034 -0.42600 -0.38888 -0.38009 -0.35886 -0.34406 -0.32876 -0.25964
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.11223 0.11249 0.12902 0.15803 0.18123 0.19255 0.19703 0.22789 0.23835 0.24225 0.24893 0.25239 0.26060 0.26576 0.28004 0.28431 0.29619 0.30169 0.30756 0.31264 0.31586 0.31682 0.32908 0.33257 0.33451 0.34093 0.34475 0.35387 0.36591 0.36608 0.37348 0.38422 0.39883 0.41717 0.42167 0.43489 0.44995 0.45530 0.46346 0.46934 0.47387 0.47953 0.48313 0.49266 0.50625 0.52028 0.53520 0.53692 0.54410 0.55517 0.57226 0.57468 0.59917 0.61198 0.62383 0.64151 0.65471 0.67800 0.68648 0.68963 0.70260 0.70967 0.71091 0.71499 0.71723 0.73020 0.74257 0.74787 0.75671 0.76212 0.76543 0.76733 0.77533 0.78019 0.78605 0.78918 0.79238 0.80050 0.80409 0.81311 0.81735 0.82012 0.82516 0.83093 0.83564 0.84168 0.84488 0.85652 0.86517 0.86699 0.87910 0.88534 0.88803 0.90742 0.91260 0.91896 0.92642 0.94098 0.94421 0.95136 0.96698 0.97160 0.98311 0.99940 1.02086 1.03111 1.03536 1.04880 1.06166 1.06529 1.07254 1.08457 1.08721 1.08886 1.09645 1.10112 1.10234 1.10782 1.10984 1.11412 1.12120 1.12874 1.12951 1.14626 1.14986 1.15112 1.15881 1.16375 1.16986 1.17369 1.18185 1.18772 1.19488 1.19674 1.20070 1.20589 1.21185 1.21660 1.21969 1.22609 1.23015 1.25062 1.25675 1.27469 1.27611 1.28643 1.29501 1.30822 1.31825 1.33478 1.34501 1.35065 1.35765 1.36171 1.38023 1.38784 1.39391 1.41173 1.41781 1.43055 1.43697 1.44275 1.45287 1.45691 1.46827 1.47033 1.47427 1.49650 1.51024 1.51993 1.53052 1.55974 1.57985 1.58418 1.59657 1.61835 1.61973 1.62405 1.63631 1.64793 1.65077 1.66190 1.67056 1.67264 1.68312 1.69846 1.70187 1.71080 1.71933 1.72531 1.73100 1.73446 1.74848 1.75799 1.76124 1.76578 1.76677 1.77527 1.78690 1.80196 1.80304 1.82937 1.83972 1.85033 1.90550 1.91470 1.93924 1.94110 1.95187 1.96347 2.00231 2.00636 2.01643 2.02646 2.04276 2.05461 2.07064 2.08309 2.08905 2.09331 2.11753 2.12310 2.12636 2.13771 2.14285 2.15229 2.17396 2.18408 2.18961 2.19799 2.20547 2.21441 2.22505 2.23228 2.24875 2.25133 2.25195 2.27331 2.27668 2.28766 2.29101 2.30425 2.30968 2.32113 2.32584 2.33533 2.35384 2.35859 2.36651 2.37261 2.38860 2.39167 2.40000 2.40810 2.41506 2.42381 2.43480 2.44167 2.44950 2.45768 2.46932 2.47626 2.49330 2.49748 2.50217 2.51694 2.52792 2.55819 2.56056 2.57702 2.58824 2.59938 2.60593 2.61430 2.62267 2.63397 2.63471 2.64692 2.65219 2.66478 2.68138 2.68714 2.70961 2.71752 2.72055 2.74838 2.76293 2.78903 2.79358 2.81643 2.83442 2.86663 2.87315 2.91886 2.92735 2.93647 2.94362 2.96787 2.97717 2.98060 2.99379 3.00701 3.02402 3.02627 3.03152 3.03664 3.04542 3.05523 3.07947 3.08450 3.10539 3.11361 3.14297 3.14544 3.19896 3.20161 3.24174 3.26441 3.28157 3.29974 3.32238 3.36175 3.36545 3.41475 3.41952 3.42551 3.43831 3.46409 3.48026 3.53316 3.57699 3.64907 3.68352 3.82724 3.83725 4.34776 4.44841 4.46824 4.49050 4.51011 4.51602 4.52328 4.53368 4.54949 4.57513 4.58719 4.62196 4.65272 4.68026 4.69000 4.72679 4.75628 4.77558 4.79336 4.80371 4.83315 4.87722 4.89328 4.97429 5.01342 5.13116 5.20150 5.37971 6.34192
10.11902
-0.6544 0.1608 -0.6159
0.9130
|XX|YY|ZZ|XY|XZ|YZ|
-139.8636 -157.1439 -177.6355 -0.2396 -2.9063 2.3706
|XX|YY|ZZ|XY|XZ|YZ|
18.3507 1.0704 -19.4212 -0.2396 -2.9063 2.3706
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-130.6826 -17.6526 19.6357 67.6821 152.4147 -14.5796 27.5825 -9.3382 -6.9106 -51.1160
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-22875.3002 -2130.7939 -987.4769 -159.4387 -1.4658 -70.0629 -31.7224 145.4095 17.4001 -4430.2213 -4536.0232 -490.3977 149.1486 -112.7598 -62.5463
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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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
8.5721 9.4807 17.2257 24.3491 42.5113 59.2741 61.7791 68.7355 80.6138 87.2722 116.9160 123.1155 143.5358 147.1539 163.7617 180.2551 200.0455 210.4261 227.5223 260.2836 269.3872 323.7478 330.5268 333.1872 370.9684 383.6137 392.9423 435.9224 461.7611 486.4534 489.6209 517.3952 531.6593 536.8334 545.6057 582.5527 618.3150 619.0654 625.7964 637.4146 640.7531 655.8121 667.0364 685.9688 699.7107 715.3542 751.4672 801.8386 807.8171 819.3177 828.0013 828.3067 856.1661 866.0914 877.9911 906.3251 906.5393 927.0582 930.3564 988.5657 998.0028 1033.1148 1050.1328 1060.5801 1065.0734 1074.1490 1093.7165 1109.2452 1109.9514 1130.0849 1139.2049 1139.7541 1171.1407 1221.2220 1236.7812 1241.1190 1253.2401 1253.7705 1265.1946 1284.3054 1302.5254 1311.6416 1316.3238 1330.2598 1333.1291 1367.5074 1369.6944 1384.8009 1410.4465 1431.7927 1446.7201 1471.2882 1475.2289 1480.4123 1507.5788 1543.8187 1552.9540 1578.1609 1599.8632 1601.0527 1608.7958 1627.4983 1628.0615 1630.7258 1650.7109 1658.4618 1673.6881 1715.8787 1725.9259 1743.8649 1792.5853 1821.4861 1865.1819 1934.9786 1982.4889 3234.1822 3247.0772 3275.9362 3301.6281 3315.8122 3330.0491 3332.9467 3372.7693 3378.1464 3391.0585 3395.9690 3404.3159 3416.7610 3436.2608 3448.9828 3451.0149 3890.2354
8.6120 6.6458 5.9607 7.6845 10.1401 7.9754 7.7797 6.8570 5.1195 4.2039 3.4290 1.6708 4.5883 5.1126 2.4918 4.6367 5.6227 5.9057 6.4119 5.9120 6.2714 5.3697 4.4908 9.5501 7.1447 6.9534 5.5455 2.9777 2.8759 7.0635 7.6490 4.4032 6.4486 3.5844 1.7289 3.4551 6.8711 3.3236 2.2906 2.8664 7.1568 5.3139 5.5682 4.9269 6.7829 7.8488 4.8447 5.5955 5.2584 5.9974 6.4319 1.3076 5.5739 1.3342 4.5103 1.4260 4.5680 4.9441 1.5445 5.2191 1.4446 1.9951 5.0119 2.8605 2.3945 1.3003 1.3775 1.3138 6.5719 1.3398 2.9203 3.2445 2.7585 2.9106 1.8814 1.6234 1.4153 1.7954 1.5305 1.3098 2.5319 1.1456 3.8740 2.1117 1.7924 1.9307 2.6579 2.7415 2.3841 2.0166 2.2300 3.4806 3.2821 1.8724 2.7716 2.4634 1.5504 2.1824 3.5599 1.1680 1.1226 3.3802 2.5127 1.2256 1.0755 2.3860 1.1112 5.5318 2.1118 5.6325 4.5674 4.9490 5.5677 11.4870 9.1406 1.0387 1.0636 1.0604 1.1059 1.0995 1.1063 1.1027 1.0891 1.0880 1.0951 1.0938 1.0961 1.0946 1.0988 1.0981 1.0943 1.0781
0.0004 0.0004 0.0010 0.0027 0.0108 0.0165 0.0175 0.0191 0.0196 0.0189 0.0276 0.0149 0.0557 0.0652 0.0394 0.0888 0.1326 0.1541 0.1956 0.2360 0.2681 0.3316 0.2891 0.6246 0.5793 0.6029 0.5045 0.3334 0.3613 0.9848 1.0804 0.6945 1.0739 0.6086 0.3032 0.6908 1.5477 0.7505 0.5285 0.6862 1.7312 1.3465 1.4597 1.3659 1.9566 2.3664 1.6119 2.1197 2.0218 2.3720 2.5981 0.5286 2.4073 0.5897 2.0485 0.6901 2.2118 2.5035 0.7877 3.0051 0.8477 1.2546 3.2564 1.8957 1.6004 0.8839 0.9709 0.9524 4.7704 1.0081 2.2329 2.4832 2.2292 2.5575 1.6955 1.4733 1.3097 1.6628 1.4434 1.2728 2.5308 1.1612 3.9549 2.2017 1.8768 2.1273 2.9379 3.0975 2.7943 2.4358 2.7499 4.4392 4.2084 2.4177 3.7114 3.4592 2.2029 3.2025 5.3685 1.7641 1.7118 5.2751 3.9240 1.9202 1.7267 3.8665 1.8339 9.5959 3.7064 10.0919 8.6473 9.6742 11.4123 25.3402 21.1664 6.4016 6.6071 6.7046 7.1027 7.1221 7.2278 7.2173 7.2996 7.3153 7.4193 7.4325 7.4847 7.5291 7.6441 7.6962 7.6787 9.6128
0.2829 0.6207 1.2036 2.8445 0.4549 4.5263 2.4096 2.2854 1.8184 2.6468 10.5382 0.8181 0.8112 3.4407 2.1173 1.8849 0.3074 0.1035 4.8689 0.4285 5.4594 1.1996 6.9666 4.6457 6.4036 4.2013 6.0714 37.6279 11.8573 19.8029 1.4783 4.4917 0.1857 17.3386 66.4385 6.9216 2.5755 3.7559 7.3414 8.7982 1.9684 3.5065 7.2805 12.3104 4.1066 20.2593 14.6432 1.9576 33.6071 10.1809 4.3274 46.9849 4.3423 56.3434 26.2261 14.3533 4.2843 1.6208 23.0817 14.1832 0.0665 18.0295 12.3250 11.7675 3.1885 0.0168 5.1756 0.9627 63.7378 0.4580 24.0995 27.3828 28.4073 60.0498 72.8121 164.2844 21.8013 10.6198 4.2437 0.9506 173.6378 9.0195 158.8115 97.0506 72.2488 10.6393 183.8021 64.4346 4.4807 99.1591 324.7127 21.6530 289.2311 49.1578 99.7709 12.8515 25.6157 187.9719 44.6143 47.8283 14.5404 72.2442 104.2098 23.7124 36.8983 13.7657 73.5369 6.7073 366.3827 3.2516 185.1109 37.1582 25.3919 301.8704 191.1099 26.5766 26.4311 22.8618 27.9290 6.7443 5.7047 24.9097 4.9630 2.4829 19.6000 14.6327 16.3755 7.2361 1.8746 12.0648 0.2300 70.7967
1.5176 5.3195 4.4856 3.9525 1.1113 0.9628 1.1156 0.0632 4.3737 0.5348 1.8147 1.5692 3.6316 2.0425 0.8971 2.9846 0.5727 0.7815 0.8536 0.7902 1.1061 0.6531 0.8260 1.2099 1.0818 2.5439 1.7833 0.7507 3.7888 2.6917 1.2241 1.0713 3.3325 1.8153 5.3969 1.1777 7.1414 0.4550 0.7979 0.8014 0.7512 0.1295 3.0819 3.3321 4.0779 2.2264 1.6623 4.1665 6.3865 3.5800 6.0984 4.9766 2.0275 1.2464 4.4071 4.6318 30.0067 9.2158 6.1404 5.6420 2.8382 0.9007 11.4298 1.6343 13.9858 3.7768 0.4425 2.7526 1.1312 0.4935 5.6905 14.2596 4.2846 15.6593 5.2883 2.8894 9.4717 44.6030 25.0655 0.9334 3.8804 11.1156 7.7879 1.0450 4.0246 31.5074 1.7350 17.0297 4.6300 9.3626 7.3629 56.7303 10.1270 19.3831 99.1097 46.5686 2.2167 0.5410 13.2358 18.1143 8.4463 143.3602 12.9825 14.1650 16.5532 5.7945 14.7461 224.2401 5.8611 34.1618 27.5573 36.8150 39.0503 5.0493 12.1516 48.0798 123.3072 58.7716 64.3136 42.7519 27.8081 70.3815 63.9943 63.2222 134.9935 120.5977 212.2905 136.8747 85.5961 114.6043 67.9952 46.7041
0.7477 0.7486 0.7483 0.7485 0.7120 0.6995 0.7402 0.7238 0.7221 0.6855 0.7481 0.4603 0.7335 0.7260 0.5144 0.4511 0.3850 0.7480 0.5720 0.7361 0.5704 0.7379 0.6358 0.1831 0.2354 0.3739 0.3392 0.7438 0.7497 0.4300 0.6414 0.4623 0.7450 0.7102 0.3615 0.5968 0.4661 0.6384 0.7320 0.7492 0.5536 0.4344 0.5749 0.6203 0.7101 0.5517 0.7494 0.7495 0.1225 0.2063 0.1276 0.7481 0.4809 0.4782 0.6765 0.2695 0.1729 0.1267 0.7496 0.1500 0.4629 0.6633 0.1213 0.5923 0.4693 0.7474 0.5823 0.7498 0.7143 0.4503 0.1992 0.2105 0.0667 0.6386 0.5518 0.6011 0.4878 0.3254 0.7480 0.3064 0.5180 0.7165 0.1464 0.7369 0.5734 0.7254 0.4366 0.1846 0.6779 0.4961 0.2115 0.2312 0.0718 0.4549 0.2213 0.3561 0.6327 0.7238 0.6483 0.6856 0.6031 0.3379 0.2640 0.5596 0.7421 0.3477 0.7147 0.1389 0.7334 0.3776 0.4726 0.6836 0.5605 0.4006 0.2806 0.0271 0.0587 0.0348 0.6246 0.6505 0.7324 0.5579 0.7226 0.7383 0.3019 0.6511 0.1442 0.1934 0.1333 0.2881 0.2170 0.1233
0.8556 0.8562 0.8560 0.8561 0.8318 0.8232 0.8507 0.8398 0.8386 0.8134 0.8559 0.6304 0.8463 0.8412 0.6794 0.6217 0.5560 0.8558 0.7277 0.8480 0.7264 0.8492 0.7774 0.3095 0.3810 0.5443 0.5066 0.8531 0.8570 0.6014 0.7815 0.6323 0.8539 0.8306 0.5311 0.7475 0.6358 0.7793 0.8453 0.8566 0.7127 0.6057 0.7301 0.7656 0.8305 0.7111 0.8568 0.8568 0.2183 0.3420 0.2263 0.8559 0.6495 0.6470 0.8070 0.4246 0.2948 0.2249 0.8569 0.2609 0.6328 0.7976 0.2163 0.7440 0.6388 0.8555 0.7360 0.8570 0.8334 0.6209 0.3322 0.3477 0.1250 0.7794 0.7112 0.7509 0.6557 0.4910 0.8558 0.4691 0.6824 0.8349 0.2554 0.8485 0.7288 0.8409 0.6078 0.3117 0.8080 0.6632 0.3492 0.3756 0.1340 0.6253 0.3624 0.5252 0.7751 0.8398 0.7867 0.8135 0.7524 0.5051 0.4178 0.7176 0.8519 0.5160 0.8336 0.2439 0.8462 0.5482 0.6418 0.8121 0.7183 0.5720 0.4382 0.0527 0.1109 0.0673 0.7689 0.7882 0.8455 0.7162 0.8390 0.8494 0.4638 0.7887 0.2520 0.3241 0.2352 0.4474 0.3566 0.2195
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
6 7 6 6 8 7 6 6 6 6 6 6 6 9 9 9 6 8 6 16 6 7 6 6 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 18.99840 12.00000 15.99491 12.00000 31.97207 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
4050.1330 39502.9274 41159.0720
0.99999 0.00369 -0.00277 -0.00361 0.99966 0.02593 0.00287 -0.02592 0.99966
1
0.02139 0.00219 0.00210
0.44560 0.04569 0.04385
12.33 13.64 24.78 35.03 61.16 85.28 88.89 98.90 115.99 125.57 168.22 177.14 206.52 211.72 235.62 259.35 287.82 302.76 327.35 374.49 387.59 465.80 475.55 479.38 533.74 551.93 565.36 627.20 664.37 699.90 704.46 744.42 764.94 772.38 785.00 838.16 889.62 890.70 900.38 917.10 921.90 943.57 959.72 986.96 1006.73 1029.24 1081.19 1153.67 1162.27 1178.82 1191.31 1191.75 1231.83 1246.11 1263.23 1304.00 1304.31 1333.83 1338.58 1422.33 1435.90 1486.42 1510.91 1525.94 1532.40 1545.46 1573.61 1595.96 1596.97 1625.94 1639.06 1639.85 1685.01 1757.07 1779.45 1785.69 1803.13 1803.90 1820.33 1847.83 1874.04 1887.16 1893.90 1913.95 1918.08 1967.54 1970.68 1992.42 2029.32 2060.03 2081.51 2116.86 2122.53 2129.98 2169.07 2221.21 2234.35 2270.62 2301.85 2303.56 2314.70 2341.61 2342.42 2346.25 2375.00 2386.16 2408.06 2468.77 2483.22 2509.03 2579.13 2620.71 2683.58 2784.00 2852.36 4653.27 4671.82 4713.34 4750.31 4770.71 4791.20 4795.37 4852.66 4860.40 4878.98 4886.04 4898.05 4915.96 4944.01 4962.32 4965.24 5597.18
0.372058
0.396721
0.397665
0.310950
-1792.400846
-1792.376183
-1792.375239
-1792.461954
2.908435D-04
MUNgauss
RevisionA2.1
retrievium
11-Feb-2021
DUDE CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc2ncc3n2cccc3 C24902849
RHF
6-31G(d)
(6D,10F)
C1
422.102432
|X|Y|Z|
140.913434 41.221946 27.930805
54.540793
22
|36.858105|
|13.091429|53.358707|
|7.698563|18.008851|36.858105|
|5.885217|10.507469|12.469621|36.858105|
|6.007131|9.420505|7.975340|15.937365|73.516695|
|4.222921|7.081748|7.891493|13.979873|14.939184|53.358707|
|3.369967|5.261365|5.040848|7.689538|11.723419|18.396036|36.858105|
|3.153306|4.821012|4.230650|6.301320|11.595412|10.638791|13.724369|36.858105|
|2.594979|3.842786|3.247087|4.346301|8.066127|7.010123|7.931767|13.766660|36.858105|
|2.325562|3.410773|2.910222|3.701664|6.551435|6.173743|6.826041|7.913836|13.774106|36.858105|
|2.407308|3.555200|3.136906|3.931037|6.574225|7.013162|7.894273|6.880044|7.986291|13.781012|36.858105|
|2.834514|4.287535|3.998644|5.206182|8.111915|10.676728|13.616767|7.929363|6.896373|7.923120|13.743901|36.858105|
|2.778748|4.185807|3.976738|4.650143|6.935507|9.049684|7.552167|5.028904|4.465784|5.048923|7.637542|12.666634|36.858105|
|2.346655|3.459518|3.130923|3.522515|5.508294|6.219077|5.230004|4.010150|3.878279|4.681690|7.089682|8.110189|14.445560|97.533100|
|2.810748|4.390550|4.260412|4.661623|6.661686|9.103163|6.442864|4.461331|3.852338|4.120825|5.533370|8.089187|14.258858|20.135339|97.533100|
|3.081738|4.510324|4.332524|4.897511|7.277512|8.725855|6.365871|4.452347|3.877434|4.169730|5.612647|8.100185|14.376362|20.151638|20.170476|97.533100|
|7.680563|19.035355|8.042417|6.193418|10.562348|6.184011|3.548852|3.405929|2.742894|2.400722|2.448726|2.884488|2.752980|5.206831|6.573959|6.407158|36.858105|
|5.339098|11.577047|7.241142|6.104827|9.868222|6.580102|3.773037|3.627334|2.897522|2.523893|2.571423|3.037914|2.870535|5.410987|7.025789|6.463388|15.863397|73.516695|
|6.640200|10.574080|5.071735|4.341921|8.032564|4.630037|2.847386|2.827421|2.370935|2.086635|2.094146|2.387566|2.277021|4.426397|5.342416|5.307422|12.562899|14.250849|36.858105|
|4.090722|6.486996|3.757808|3.440282|6.306518|3.944056|2.523959|2.566517|2.205806|1.942895|1.924083|2.147463|2.031917|4.015343|4.808352|4.610236|7.012992|11.995533|10.516511|388.023441|
|3.547755|5.048806|2.972852|2.757384|5.150316|3.214250|2.110594|2.157644|1.903602|1.696591|1.673194|1.836445|1.748880|3.511587|4.078814|4.006186|4.684252|7.565835|7.095870|76.833917|36.858105|
|3.752990|4.993740|2.895041|2.664129|5.016653|3.083529|2.025941|2.058609|1.823160|1.634755|1.617897|1.774703|1.701000|3.424121|3.932593|3.947597|4.336995|6.657474|6.617199|49.366924|14.727950|53.358707|
|2.999406|3.960115|2.398930|2.245751|4.219388|2.660937|1.780114|1.817224|1.637502|1.479880|1.459334|1.581368|1.518407|3.091524|3.497034|3.512814|3.313279|5.294206|4.494721|35.082150|8.934876|19.016773|36.858105|
|2.620999|3.580894|2.224737|2.107740|3.936330|2.536291|1.711460|1.758428|1.595230|1.441669|1.415251|1.524399|1.458420|2.981370|3.373186|3.337549|3.048652|5.075230|3.961460|34.746409|8.646603|11.618268|14.019627|36.858105|
|2.833539|4.022291|2.483421|2.349342|4.369517|2.814381|1.884566|1.940374|1.742649|1.562796|1.533054|1.661058|1.581148|3.210048|3.684480|3.593187|3.589072|6.101216|4.758675|49.659496|14.035872|11.826842|8.718575|13.676048|53.358707|
|2.478652|3.601512|2.299101|2.205022|4.064246|2.695976|1.824723|1.888853|1.710765|1.536782|1.501625|1.616069|1.533707|3.129079|3.590762|3.445022|3.208070|5.731334|3.928249|42.034722|7.627672|7.313214|5.423572|7.836858|18.739341|36.858105|
|2.126380|3.042553|1.980299|1.914186|3.523960|2.374132|1.627419|1.686831|1.549805|1.403602|1.368810|1.458996|1.388227|2.858779|3.238174|3.114219|2.620264|4.681842|3.098773|29.737046|5.208827|5.756851|4.648943|6.850315|11.047929|14.273438|36.858105|
|2.020463|2.819891|1.830796|1.766554|3.266088|2.188318|1.504529|1.555455|1.436868|1.308334|1.277526|1.357544|1.297144|2.682529|3.006867|2.930315|2.369587|4.137910|2.821803|25.142693|4.665106|5.695830|5.105348|7.943177|9.432334|7.883758|13.159705|36.858105|
|2.189604|2.997305|1.914332|1.833580|3.408904|2.245832|1.535043|1.581432|1.453810|1.322805|1.295158|1.381918|1.323525|2.729521|3.056989|3.014606|2.501419|4.258277|3.068941|26.374246|5.367339|7.090115|7.332620|13.284737|10.703126|6.793985|7.870125|14.204636|36.858105|
|17.607680|12.522488|7.301521|5.439942|9.300318|5.624710|3.300171|2.997248|2.496651|2.287114|2.412047|2.857522|2.889373|5.500896|6.549182|7.445503|5.733098|7.860848|4.939395|24.036397|3.000741|4.325566|2.631830|2.320426|3.364953|2.194187|1.913692|1.831032|1.975561|0.500000|
|17.647886|12.365235|5.659279|4.504523|8.250313|4.699169|2.853255|2.720816|2.294457|2.068856|2.124314|2.449993|2.410172|4.675031|5.521841|5.928340|7.035735|8.692161|7.492820|31.241247|4.010902|6.057624|3.461882|2.927609|4.251722|2.656314|2.268046|2.177110|2.400263|0.303931|0.500000|
|17.586937|12.272222|6.548909|6.053807|12.518263|5.811330|3.527424|3.401513|2.793419|2.464024|2.509462|2.924545|2.786913|5.300717|6.172741|6.940606|6.468150|8.543512|5.902257|27.430184|3.416789|4.933769|2.940536|2.574983|3.761924|2.424554|2.092340|1.995621|2.162977|0.300650|0.299658|0.500000|
|5.696461|12.539027|17.637804|8.858971|10.708246|10.040106|4.794515|3.983625|3.106935|2.824033|3.072634|3.913536|3.985880|7.100317|10.276626|9.342824|7.464239|14.139640|4.721286|26.726374|2.904382|3.764218|2.309788|2.177585|3.344705|2.314198|1.992428|1.823638|1.886519|0.152139|0.129724|0.135646|0.500000|
|7.381034|12.558375|17.565906|8.949458|11.395529|9.365360|4.670400|3.818975|3.030144|2.800995|3.088264|3.945056|4.151085|7.370624|9.847409|10.903386|5.838899|9.250239|4.220816|22.677829|2.648329|3.590111|2.223532|2.048811|3.051907|2.071722|1.809831|1.694306|1.778711|0.235258|0.150778|0.172121|0.302232|0.500000|
|3.948046|6.719847|7.722146|9.447313|10.872867|26.083614|9.266630|5.855718|4.315215|4.040269|4.783349|7.244949|7.383733|11.103126|19.873260|15.630203|4.311896|8.308016|3.225966|19.775483|2.267163|2.955598|1.881120|1.798383|2.714852|1.919287|1.695051|1.561455|1.598263|0.110233|0.091294|0.106297|0.230551|0.197689|0.500000|
|3.448153|5.329653|4.493079|6.860692|14.203683|9.755392|8.951426|17.812856|8.921707|5.642874|4.963096|5.650436|4.098976|7.506592|8.605509|8.565595|3.880169|7.364474|3.216365|20.749666|2.417286|3.115325|2.000984|1.935947|2.934249|2.091616|1.849429|1.696067|1.726799|0.088164|0.082629|0.105130|0.115561|0.108214|0.148744|0.500000|
|2.433549|3.561251|2.904878|3.770587|7.261510|5.687664|5.654473|8.967189|17.721501|8.922964|5.665373|4.964494|3.566952|7.191781|7.151625|7.194524|2.591943|4.851131|2.295613|15.444999|1.894085|2.464071|1.637056|1.603150|2.379801|1.724226|1.569011|1.455109|1.467917|0.064369|0.060619|0.073314|0.077164|0.074939|0.099201|0.216216|0.500000|
|2.068792|2.997107|2.501420|3.071301|5.497139|4.916365|4.928877|5.632748|8.898119|17.734201|8.927161|5.641767|4.116840|9.145347|7.777256|7.877243|2.126287|3.957278|1.882886|12.611813|1.569012|2.061506|1.383568|1.352815|1.985071|1.439964|1.325564|1.239855|1.250380|0.056597|0.051783|0.060813|0.067701|0.067307|0.091686|0.124047|0.214242|0.500000|
|2.173698|3.175995|2.767715|3.309963|5.522473|5.692316|5.633493|4.959496|5.670562|8.939323|17.766315|8.947580|7.119436|18.504365|11.685756|11.900393|2.186493|4.061718|1.892891|12.432912|1.536564|2.029486|1.354158|1.314678|1.927581|1.389565|1.274609|1.194246|1.209679|0.061124|0.053830|0.062416|0.075964|0.077015|0.112871|0.107761|0.124437|0.215416|0.500000|
|6.889593|9.353914|4.673279|4.286712|8.481502|4.516042|2.841399|2.882502|2.428783|2.118134|2.101163|2.373430|2.233509|4.354009|5.132521|5.236259|8.860324|11.022370|17.626056|56.510332|6.715702|9.374581|4.689083|4.000328|6.275049|3.742231|3.009459|2.798768|3.091518|0.138133|0.216926|0.190667|0.115520|0.110791|0.085327|0.092242|0.065965|0.053214|0.052603|0.500000|
|6.603146|9.487415|4.624890|3.797074|6.837131|4.159208|2.567205|2.507071|2.134490|1.912455|1.938160|2.203515|2.144644|4.206944|5.046031|5.054544|8.843930|10.947413|17.638757|56.583129|6.777319|9.643507|4.752200|4.015028|6.270213|3.718031|2.992624|2.791171|3.093302|0.142265|0.237240|0.152265|0.120810|0.112855|0.082204|0.077319|0.057226|0.048230|0.049193|0.303563|0.500000|
|2.850785|3.661284|2.239350|2.099363|3.947377|2.498517|1.679686|1.709737|1.550351|1.409598|1.392286|1.503642|1.449969|2.965799|3.321808|3.373641|2.957603|4.701489|3.864352|28.109685|6.057142|12.182475|17.809622|8.702020|8.017408|4.211698|3.836777|4.372197|6.200010|0.070620|0.091855|0.078069|0.059494|0.058550|0.049106|0.051913|0.043042|0.036726|0.036030|0.113903|0.115625|0.500000|
|2.549095|3.810740|2.454599|2.360974|4.319648|2.897611|1.955113|2.026277|1.824625|1.632008|1.594194|1.721398|1.627641|3.307569|3.836308|3.629006|3.477257|6.443460|4.127666|47.775272|6.901672|6.491089|4.457834|5.653946|12.377527|17.785800|8.952240|5.573871|4.918089|0.062515|0.074689|0.069007|0.069514|0.060671|0.057388|0.062588|0.050996|0.042324|0.040834|0.106292|0.105280|0.099312|0.500000|
|1.953936|2.818494|1.866352|1.816605|3.326440|2.280984|1.574782|1.635308|1.512644|1.374219|1.337770|1.418838|1.349032|2.789667|3.153114|3.007174|2.411762|4.388837|2.759981|26.034701|4.174578|4.706784|3.686863|4.943005|7.805958|9.147140|17.753160|8.689673|5.630380|0.049230|0.057185|0.053464|0.052551|0.047440|0.045376|0.049582|0.042635|0.036175|0.034680|0.074126|0.073625|0.087650|0.215055|0.500000|
|1.814831|2.525218|1.660658|1.610010|2.969464|2.012727|1.393599|1.441071|1.341950|1.228391|1.198543|1.266507|1.212054|2.520708|2.805250|2.733580|2.092219|3.672519|2.434558|21.034855|3.693825|4.643228|4.080548|5.628890|6.783373|5.650759|8.735514|17.734517|9.060820|0.046132|0.053948|0.049914|0.046022|0.042968|0.039978|0.043383|0.037824|0.032487|0.031243|0.067247|0.067060|0.102393|0.123219|0.211128|0.500000|
|2.055984|2.772268|1.780581|1.707276|3.175734|2.098192|1.439881|1.480565|1.368437|1.251361|1.226350|1.304250|1.253055|2.594931|2.882927|2.864148|2.267112|3.833735|2.743548|22.413802|4.361923|6.166241|6.478306|8.802479|7.650101|4.912696|5.583342|9.007815|17.738046|0.052022|0.062700|0.056596|0.048529|0.046410|0.041507|0.044658|0.038388|0.032960|0.031927|0.077595|0.077757|0.174116|0.106973|0.123239|0.215520|0.500000|
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