Version2.1
2021-01-14T23:30:58Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
11-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1c(n(c(c1C#N)NC(=O)COC(=O)c2c(c3ccccc3[nH]2)Cl)c4ccccc4)C C46767669
RHF
6-31G(d)
(6D,7F)
Cc1c(n(c(c1C#N)NC(=O)COC(=O)c2c(c3ccccc3[nH]2)Cl)c4ccccc4)C
C01[X(C24H19Cl1N4O3)]
147
C1
522
N#Cc1c(NC(=O)COC(=O)c2[nH]c3c(c2Cl)cccc3)n(c(c1C)C)c1ccccc1
N#Cc1c(NC(=O)COC(=O)c2[nH]c3c(c2Cl)cccc3)n(c(c1C)C)c1ccccc1
Cc1n(c2ccccc2)c(NC(=O)COC(=O)c3[nH]c4ccccc4c3Cl)c(C#N)c1C
InChIKey=CNFLBABOMPTUPC-UHFFFAOYSA-N
InChI=1S/C24H19ClN4O3/c1-14-15(2)29(16-8-4-3-5-9-16)23(18(14)12-26)28-20(30)13-32-24(31)22-21(25)17-10-6-7-11-19(17)27-22/h3-11,27H,13H2,1-2H3,(H,28,30)
InChI=1/C24H19ClN4O3/c1-14-15(2)29(16-8-4-3-5-9-16)23(18(14)12-26)28-20(30)13-32-24(31)22-21(25)17-10-6-7-11-19(17)27-22/h3-11,27H,13H2,1-2H3,(H,28,30)/f/h28H
Cc1c(n(c(c1C#N)NC(=O)COC(=O)c2c(c3ccccc3[nH]2)Cl)c4ccccc4)C
C01[X(C24H19Cl1N4O3)]
147
C01
522
N#Cc1c(NC(=O)COC(=O)c2[nH]c3c(c2Cl)cccc3)n(c(c1C)C)c1ccccc1
N#C[C]1[C]([N](C(=[C]1C)C)[C]1[CH][CH][CH][CH][CH]1)NC(=O)COC(=O)C1=[C]([C]2[C]([CH][CH][CH][CH]2)N1)Cl
CC1=C(C)N([C]2[CH][CH][CH][CH][CH]2)[C](NC(=O)COC(=O)C3=C(Cl)[C]4[CH][CH][CH][CH][C]4N3)[C]1C#N
InChIKey=CNFLBABOMPTUPC-UHFFFAOYSA-N
InChI=1S/C24H19ClN4O3/c1-14-15(2)29(16-8-4-3-5-9-16)23(18(14)12-26)28-20(30)13-32-24(31)22-21(25)17-10-6-7-11-19(17)27-22/h3-11,27H,13H2,1-2H3,(H,28,30)
InChI=1/C24H19ClN4O3/c1-14-15(2)29(16-8-4-3-5-9-16)23(18(14)12-26)28-20(30)13-32-24(31)22-21(25)17-10-6-7-11-19(17)27-22/h3-11,27H,13H2,1-2H3,(H,28,30)/f/h28H
3089.7135803013
-1821.8004534
1-A
20856.6100
116
406
522
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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0.08312 0.11616 0.12022 0.13763 0.16351 0.17330 0.18060 0.19561 0.20315 0.21516 0.21745 0.22134 0.23946 0.24278 0.24902 0.26232 0.26639 0.27784 0.28641 0.29337 0.29552 0.29904 0.31108 0.31523 0.31781 0.32400 0.32613 0.32713 0.33416 0.33914 0.34438 0.34958 0.35229 0.36487 0.37270 0.38049 0.39281 0.40779 0.41493 0.42278 0.43145 0.43639 0.44197 0.45355 0.45995 0.46112 0.47671 0.48602 0.49283 0.49516 0.51169 0.51608 0.52395 0.52653 0.53703 0.55420 0.57210 0.58130 0.59222 0.59492 0.61559 0.62925 0.63650 0.63725 0.65894 0.66005 0.66998 0.68629 0.70037 0.70284 0.70830 0.71834 0.72730 0.72897 0.73147 0.73478 0.74319 0.74465 0.74615 0.74924 0.76056 0.76237 0.77227 0.77527 0.77930 0.78648 0.79642 0.79883 0.80126 0.80704 0.81167 0.81364 0.81606 0.81991 0.82082 0.82386 0.82799 0.83151 0.83438 0.84071 0.84969 0.86212 0.86370 0.86816 0.87396 0.87998 0.88289 0.88697 0.88955 0.89327 0.91198 0.92438 0.93735 0.93872 0.94396 0.95638 0.96497 0.97318 0.97867 0.98837 0.99172 1.00128 1.02408 1.02886 1.03081 1.03724 1.04374 1.05681 1.06123 1.06273 1.06950 1.07829 1.08530 1.08923 1.09692 1.09860 1.10076 1.10605 1.10873 1.11270 1.12762 1.13234 1.13671 1.14103 1.14270 1.14781 1.15079 1.15412 1.15721 1.16185 1.16543 1.17177 1.17905 1.18032 1.18335 1.18790 1.18872 1.20022 1.20187 1.20481 1.20731 1.21247 1.23068 1.23616 1.24599 1.25163 1.25507 1.26693 1.27455 1.28587 1.28830 1.29069 1.30103 1.30742 1.31771 1.33877 1.34479 1.36821 1.37135 1.37796 1.38355 1.39314 1.40013 1.41512 1.42473 1.43124 1.43689 1.45028 1.45308 1.46687 1.47593 1.48530 1.48783 1.51621 1.52821 1.54804 1.56325 1.56975 1.58009 1.58866 1.59330 1.60761 1.61356 1.61675 1.62774 1.64402 1.65127 1.66533 1.68002 1.68158 1.69131 1.69929 1.71381 1.72527 1.72758 1.73616 1.74093 1.75235 1.75782 1.76354 1.76592 1.77293 1.77552 1.79052 1.79066 1.79206 1.80117 1.81190 1.82177 1.83276 1.85641 1.88108 1.88678 1.90887 1.93755 1.94978 1.95443 1.97993 1.98532 1.99839 2.02645 2.02721 2.04380 2.04844 2.05371 2.07222 2.07579 2.08246 2.08838 2.09677 2.09911 2.12198 2.12907 2.14130 2.14941 2.16470 2.16637 2.17874 2.18094 2.18665 2.18971 2.20173 2.21179 2.22122 2.23311 2.23887 2.24024 2.25161 2.26665 2.27250 2.28890 2.29434 2.29913 2.30889 2.31049 2.33158 2.33238 2.34896 2.35146 2.38205 2.38830 2.40056 2.40353 2.40847 2.42118 2.43325 2.44401 2.44940 2.45839 2.46397 2.47234 2.47384 2.47789 2.48520 2.50245 2.51406 2.52476 2.53553 2.53965 2.54545 2.56454 2.56929 2.57645 2.59270 2.59629 2.61362 2.61726 2.61822 2.64281 2.66323 2.67254 2.68069 2.69097 2.69748 2.70629 2.71472 2.72943 2.74116 2.75104 2.75767 2.77957 2.79443 2.82257 2.84527 2.85436 2.87448 2.88094 2.88670 2.89535 2.90428 2.90719 2.92616 2.94201 2.95877 2.99575 3.00640 3.00787 3.01296 3.02140 3.03430 3.04382 3.07802 3.08859 3.09027 3.09440 3.10198 3.12119 3.13238 3.14204 3.17014 3.18059 3.19185 3.20339 3.20524 3.23650 3.26053 3.27996 3.29314 3.33289 3.34581 3.35473 3.38472 3.41981 3.45185 3.46376 3.54166 3.60506 3.62134 3.64999 3.67466 3.70089 3.81943 3.85242 3.85705 4.41367 4.44684 4.47887 4.49724 4.50732 4.51037 4.52248 4.52768 4.54204 4.56920 4.59513 4.60043 4.63252 4.65320 4.66848 4.68754 4.69967 4.74207 4.78614 4.79222 4.80573 4.83316 4.85217 4.88060 4.90327 4.98334 5.05731 5.08973 5.13073 5.17982 5.20368 5.33352
10.39385
-4.0747 5.9649 -2.0427
7.5070
|XX|YY|ZZ|XY|XZ|YZ|
-172.3182 -206.1438 -185.3936 -16.7100 -16.7292 4.2275
|XX|YY|ZZ|XY|XZ|YZ|
15.6336 -18.1919 2.5583 -16.7100 -16.7292 4.2275
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-47.0015 173.2663 -25.6591 30.1907 48.7528 -84.1205 -12.9328 5.2220 -1.3560 -28.7923
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-20711.2538 -4220.8725 -2426.6888 50.6136 -168.2501 -507.4090 164.7314 -176.7318 6.5392 -4666.4503 -3945.1367 -1069.1495 159.2740 98.9260 -25.3164
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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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
7.6827 11.4957 24.6990 29.7386 42.0756 44.2858 68.1640 68.6475 71.1053 77.8969 82.5032 86.4097 113.8718 133.3268 140.7719 147.7532 152.8398 161.8025 168.3404 206.0794 228.1573 249.4327 271.3007 291.3403 299.6429 306.8914 324.4039 357.1656 367.6461 373.5857 393.1407 419.9070 443.0045 463.5977 469.4945 481.4081 484.2414 488.2955 524.4225 545.5352 574.4686 578.0410 634.3843 639.2701 645.2180 655.3482 672.8864 694.8955 698.1162 700.0165 725.0693 734.1356 737.9954 755.8699 777.9469 812.8434 842.4688 849.9840 850.5255 864.9181 875.1609 896.6243 958.3773 958.5475 960.5140 969.7625 1008.2584 1055.9790 1076.7940 1078.0006 1092.7315 1101.7662 1108.0118 1112.8100 1114.9178 1120.0914 1128.4188 1132.9215 1139.4244 1150.3286 1158.6468 1178.1243 1179.0538 1217.2764 1218.4958 1230.8097 1233.9073 1247.8068 1292.5437 1294.6169 1309.1781 1320.7988 1333.4938 1348.0141 1355.5789 1383.6378 1401.4682 1434.3625 1444.5637 1468.5638 1483.8718 1486.4512 1531.3847 1567.8826 1570.1747 1582.2111 1583.4523 1600.2707 1611.4206 1617.0324 1626.3727 1630.6627 1636.6733 1641.7131 1646.7009 1665.2548 1673.4345 1679.5289 1737.5560 1743.4508 1781.9107 1787.7476 1804.0830 1808.1978 1821.5382 2005.8827 2014.1637 2595.1527 3210.0890 3216.1914 3249.5089 3260.8990 3266.7462 3294.3448 3298.8382 3317.0584 3361.7189 3364.3308 3374.3308 3374.4494 3384.3803 3385.5208 3393.8771 3395.6713 3411.0601 3843.9885 3895.1091
6.6782 8.3532 5.4248 5.0499 5.6914 5.9883 1.2960 2.8817 8.2662 6.9271 6.2327 4.0521 3.3747 2.4545 1.6024 4.3250 6.5089 4.5805 5.1495 6.3777 5.9171 4.9539 3.8382 4.1174 6.3282 2.7946 10.1426 7.8572 3.9779 4.9155 7.2107 1.5224 8.3146 2.9339 6.0168 3.1638 7.1699 5.7191 1.1811 6.2081 5.5871 5.7380 2.8124 5.8915 2.9012 6.9809 6.2978 6.3247 6.8213 5.3056 5.6644 6.6079 4.7512 5.4700 1.8965 6.6048 1.3860 4.2265 2.1591 7.0917 4.8896 3.9847 1.3508 3.7958 1.4831 3.2197 8.2774 1.4268 5.5283 1.3376 5.7554 2.1759 1.4007 1.3112 2.4606 3.1411 2.1028 1.3721 2.8912 2.5811 1.3923 1.6996 1.5215 2.6396 2.8479 3.1236 1.7276 1.4839 3.1232 1.4076 2.6352 2.3077 1.5105 1.9046 3.9314 3.0554 1.0924 4.9168 3.0921 1.3579 4.5990 3.5540 3.4151 1.5981 1.6169 1.2648 2.4862 3.3342 2.3576 2.0631 1.0597 1.0453 1.1470 1.1364 1.0981 2.0341 3.0101 2.5537 7.4275 5.5995 5.9462 5.5179 7.7064 5.3942 5.8984 11.3934 11.9955 12.6892 1.0384 1.0403 1.0588 1.1029 1.1027 1.1010 1.1075 1.0979 1.0874 1.0874 1.0912 1.0908 1.0947 1.0960 1.0981 1.0978 1.0960 1.0782 1.0818
0.0002 0.0007 0.0019 0.0026 0.0059 0.0069 0.0035 0.0080 0.0246 0.0248 0.0250 0.0178 0.0258 0.0257 0.0187 0.0556 0.0896 0.0707 0.0860 0.1596 0.1815 0.1816 0.1664 0.2059 0.3348 0.1551 0.6289 0.5905 0.3168 0.4042 0.6566 0.1582 0.9614 0.3715 0.7814 0.4320 0.9906 0.8034 0.1914 1.0886 1.0863 1.1296 0.6669 1.4186 0.7116 1.7665 1.6801 1.7994 1.9587 1.5318 1.7545 2.0983 1.5246 1.8413 0.6762 2.5711 0.5796 1.7991 0.9202 3.1257 2.2065 1.8874 0.7310 2.0548 0.8062 1.7840 4.9578 0.9374 3.7767 0.9158 4.0490 1.5562 1.0132 0.9567 1.8021 2.3218 1.5776 1.0376 2.2115 2.0123 1.1012 1.3899 1.2462 2.3044 2.4913 2.7880 1.5498 1.3613 3.0743 1.3900 2.6611 2.3720 1.5826 2.0392 4.2564 3.4464 1.2642 5.9600 3.8017 1.7255 5.9664 4.6267 4.7187 2.3146 2.3488 1.8656 3.6728 5.0307 3.6069 3.1784 1.6514 1.6377 1.8102 1.8045 1.7543 3.3235 4.9664 4.2442 13.2121 10.0281 11.1241 10.3905 14.7780 10.3913 11.5308 27.0094 28.6719 50.3514 6.3047 6.3400 6.5873 6.9095 6.9333 7.0400 7.1007 7.1172 7.2404 7.2517 7.3201 7.3180 7.3876 7.4015 7.4524 7.4579 7.5133 9.3870 9.6706
0.9203 0.6721 0.5599 0.2031 0.8683 3.0394 0.4632 1.8798 0.2100 3.1500 6.8451 7.8457 1.4151 1.0564 1.5087 2.3438 0.7026 3.4262 4.5758 4.6867 1.3369 2.0722 3.1179 1.8492 1.0426 1.4625 0.5379 5.3815 11.6299 14.7620 10.5143 68.2081 22.3247 0.7236 10.7612 12.6036 0.9745 2.4683 92.8134 0.1437 2.4358 7.1247 9.9283 17.4473 5.9790 1.0791 0.8813 13.6044 5.3605 3.4875 18.2273 11.2001 8.4330 12.9567 47.5584 8.2540 101.2084 1.4449 36.1405 6.2626 8.2051 4.3158 0.3017 5.6355 0.2462 5.1827 1.4638 4.5545 10.4978 1.1000 2.1472 3.8906 0.3067 0.0696 3.4976 17.5900 2.4132 0.8719 52.2313 25.5310 0.2621 1.0303 0.0854 19.9005 43.6585 19.3623 84.9888 23.2946 37.5650 10.3383 374.8640 3.4183 1.1793 69.9967 133.1893 372.7285 5.9836 0.5891 535.2987 2.1434 167.9020 139.2120 37.3848 18.2385 21.7784 0.5129 16.6064 137.1396 2.8879 5.6129 3.5961 12.3232 6.8065 3.6428 9.6571 161.7346 2.0453 120.9737 209.8016 114.2989 57.8098 2.4759 78.3690 36.8567 23.3301 520.4560 119.4819 109.7462 42.5974 29.0152 21.2936 20.4923 19.1454 24.6852 9.1367 31.2611 1.2037 0.2751 7.4879 10.3693 25.6576 25.6834 20.2994 22.7599 0.9922 53.2671 199.7763
7.4367 6.6665 0.2951 3.8930 4.5319 4.3825 0.1631 2.1090 1.8281 2.7536 1.2054 2.7847 0.3170 2.3823 1.1778 1.6213 2.8652 1.9745 0.9718 1.3578 0.7700 0.9560 1.7723 3.8805 0.4738 0.2804 0.9100 0.4899 5.3727 0.5097 2.8112 2.7534 2.2839 0.1997 1.9793 1.2830 4.0564 3.8668 0.7213 5.4786 5.4668 5.7189 0.2654 6.0673 1.9417 2.2504 2.2389 9.9596 3.7843 2.1213 4.3353 4.6200 3.0384 1.2647 1.2935 4.3920 3.5801 2.4184 0.7254 4.1561 10.1661 2.4732 5.4091 12.9278 1.5395 3.5874 1.8283 1.4486 7.7468 0.0957 33.0578 14.3115 0.9906 1.1105 1.9692 27.1536 2.2221 1.3552 27.4954 14.5219 2.4165 0.0602 0.1298 3.1706 2.7934 3.2174 27.0313 22.5718 1.2112 5.1622 9.0649 2.8122 1.1502 40.2061 27.8043 15.7983 11.3869 165.6684 40.5014 2.0506 66.2892 70.3675 14.5521 21.3554 20.8743 11.9496 113.9382 10.3036 87.5102 1.1968 2.6361 31.1611 27.7511 17.2178 7.2377 7.6486 10.7673 5.1372 473.8853 79.5687 119.9760 8.3949 32.2117 27.1226 59.4195 19.8269 126.3481 292.5055 87.4189 193.6371 67.5804 93.2833 55.8163 46.8498 32.8071 95.4922 48.1620 36.8038 109.2648 108.2719 48.8977 99.2711 212.2238 226.3107 83.3042 61.5690 78.0438
0.7497 0.7497 0.7412 0.7394 0.7383 0.7498 0.4615 0.6630 0.6992 0.7446 0.7436 0.7495 0.5614 0.6593 0.7270 0.7359 0.7125 0.7375 0.7496 0.6796 0.6538 0.7364 0.2059 0.7433 0.7500 0.3763 0.7499 0.7341 0.2709 0.3206 0.7499 0.3757 0.4362 0.4555 0.5968 0.7496 0.3455 0.7394 0.7391 0.5253 0.7338 0.6232 0.7500 0.6391 0.7382 0.5744 0.7245 0.1498 0.4410 0.2991 0.6255 0.3611 0.4532 0.1832 0.6714 0.1492 0.7500 0.7492 0.6826 0.7491 0.1090 0.2511 0.5037 0.1605 0.7341 0.6055 0.2329 0.5351 0.3140 0.7289 0.0741 0.3018 0.2052 0.7467 0.5161 0.1441 0.2602 0.3521 0.2446 0.2275 0.6934 0.5726 0.6784 0.6612 0.7246 0.6382 0.6918 0.7096 0.6366 0.5293 0.3828 0.3113 0.7233 0.5220 0.5471 0.7377 0.7500 0.1808 0.6122 0.5630 0.7432 0.1496 0.7048 0.5281 0.7462 0.3752 0.4814 0.2616 0.3294 0.7355 0.7492 0.7354 0.5119 0.7495 0.7374 0.0950 0.6175 0.0617 0.2681 0.4525 0.2283 0.7358 0.4608 0.5743 0.4531 0.3050 0.2305 0.3040 0.0915 0.0191 0.0447 0.7495 0.7500 0.7411 0.7456 0.5907 0.7480 0.7497 0.7443 0.7456 0.7412 0.2771 0.1172 0.1215 0.1394 0.1596 0.2216
0.8570 0.8569 0.8514 0.8502 0.8495 0.8570 0.6316 0.7974 0.8230 0.8536 0.8530 0.8568 0.7191 0.7947 0.8419 0.8479 0.8321 0.8489 0.8569 0.8092 0.7907 0.8482 0.3415 0.8528 0.8571 0.5468 0.8571 0.8466 0.4263 0.4855 0.8571 0.5461 0.6074 0.6259 0.7475 0.8569 0.5135 0.8502 0.8500 0.6888 0.8465 0.7679 0.8571 0.7798 0.8494 0.7297 0.8403 0.2605 0.6121 0.4605 0.7696 0.5306 0.6237 0.3097 0.8034 0.2596 0.8571 0.8567 0.8113 0.8565 0.1966 0.4014 0.6700 0.2766 0.8467 0.7543 0.3778 0.6972 0.4780 0.8432 0.1379 0.4636 0.3405 0.8550 0.6808 0.2518 0.4130 0.5209 0.3931 0.3707 0.8189 0.7283 0.8084 0.7961 0.8403 0.7792 0.8178 0.8301 0.7780 0.6922 0.5537 0.4748 0.8394 0.6859 0.7072 0.8490 0.8571 0.3062 0.7594 0.7204 0.8527 0.2603 0.8268 0.6912 0.8547 0.5457 0.6499 0.4147 0.4956 0.8476 0.8566 0.8476 0.6772 0.8568 0.8489 0.1736 0.7635 0.1162 0.4228 0.6231 0.3718 0.8478 0.6309 0.7296 0.6236 0.4675 0.3747 0.4663 0.1676 0.0375 0.0856 0.8568 0.8571 0.8513 0.8543 0.7427 0.8558 0.8570 0.8534 0.8543 0.8514 0.4339 0.2097 0.2167 0.2447 0.2753 0.3628
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
6 6 6 7 6 6 6 7 7 6 8 6 8 6 8 6 6 6 6 6 6 6 6 7 1 17 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 15.99491 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 34.96885 12.00000 12.00000 12.00000 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 1.00783
8158.4448 33641.6694 35286.0496
0.99999 -0.00174 -0.00458 0.00182 0.99984 0.01787 0.00454 -0.01788 0.99983
1
0.01062 0.00257 0.00245
0.22121 0.05365 0.05115
11.05 16.54 35.54 42.79 60.54 63.72 98.07 98.77 102.30 112.08 118.70 124.32 163.84 191.83 202.54 212.58 219.90 232.80 242.20 296.50 328.27 358.88 390.34 419.17 431.12 441.55 466.74 513.88 528.96 537.51 565.64 604.15 637.38 667.01 675.50 692.64 696.72 702.55 754.53 784.90 826.53 831.67 912.74 919.77 928.32 942.90 968.13 999.80 1004.43 1007.17 1043.21 1056.26 1061.81 1087.53 1119.29 1169.50 1212.12 1222.94 1223.72 1244.42 1259.16 1290.04 1378.89 1379.14 1381.97 1395.27 1450.66 1519.32 1549.27 1551.00 1572.20 1585.20 1594.18 1601.09 1604.12 1611.56 1623.54 1630.02 1639.38 1655.07 1667.03 1695.06 1696.40 1751.39 1753.14 1770.86 1775.32 1795.32 1859.68 1862.67 1883.62 1900.33 1918.60 1939.49 1950.38 1990.75 2016.40 2063.73 2078.41 2112.94 2134.96 2138.67 2203.32 2255.83 2259.13 2276.45 2278.23 2302.43 2318.47 2326.55 2339.99 2346.16 2354.81 2362.06 2369.24 2395.93 2407.70 2416.47 2499.96 2508.44 2563.77 2572.17 2595.67 2601.59 2620.79 2886.02 2897.93 3733.85 4618.60 4627.38 4675.32 4691.71 4700.12 4739.83 4746.29 4772.51 4836.76 4840.52 4854.91 4855.08 4869.37 4871.01 4883.03 4885.61 4907.75 5530.64 5604.19
0.417791
0.445487
0.446431
0.353618
-1821.382662
-1821.354966
-1821.354022
-1821.446835
3.112963D-04
MUNgauss
RevisionA2.0
retrievium
14-Jan-2021
DUDE Cc1c(n(c(c1C#N)NC(=O)COC(=O)c2c(c3ccccc3[nH]2)Cl)c4ccccc4)C C46767669
RHF
6-31G(d)
(6D,10F)
C1
446.114568
|X|Y|Z|
52.730545 43.581552 127.187657
66.364624
25
|36.858105|
|12.684457|36.858105|
|7.375535|14.021552|36.858105|
|5.149995|8.552919|13.757279|53.358707|
|5.143676|8.435484|8.538896|19.124777|36.858105|
|7.326929|13.294297|8.528869|11.778828|14.008013|36.858105|
|6.030493|7.422743|5.254751|7.242540|7.711632|13.329482|36.858105|
|4.839834|5.257548|4.010692|5.518996|5.411201|7.421814|16.745124|53.358707|
|3.788176|5.244491|5.335424|10.725868|13.612628|7.648420|6.235900|6.760162|53.358707|
|3.229046|4.194740|4.296243|7.949309|7.842787|5.565160|4.988852|5.831733|18.945003|36.858105|
|3.253157|4.173781|4.335484|7.697245|6.819937|5.209638|4.583808|5.369736|11.488550|16.008311|73.516695|
|2.626882|3.219243|3.257704|5.619139|5.095096|4.065134|3.960093|4.993298|10.781582|12.536492|14.145568|36.858105|
|2.338061|2.779937|2.819652|4.666456|3.986484|3.355632|3.305519|4.268238|7.238007|8.089408|12.905822|13.619455|73.516695|
|2.022763|2.345348|2.374190|3.821688|3.174088|2.759052|2.762353|3.653820|5.492016|5.279079|8.572150|8.149786|25.422484|36.858105|
|1.930225|2.225697|2.247932|3.602562|2.988856|2.613311|2.636558|3.518052|5.181247|4.611027|7.153127|7.185380|15.251766|16.065119|73.516695|
|1.847799|2.103110|2.130703|3.344448|2.703933|2.409795|2.412267|3.211608|4.412923|4.124168|7.323760|5.277921|14.759797|12.959093|14.257868|36.858105|
|1.634133|1.829473|1.851106|2.852527|2.270861|2.060177|2.072782|2.786997|3.605471|3.195871|5.667356|3.912734|9.360224|7.409581|11.055249|14.035639|36.858105|
|1.565278|1.735022|1.756515|2.668501|2.096373|1.924947|1.930430|2.594298|3.236909|2.845458|5.237056|3.267059|7.580750|5.147403|7.689462|8.465989|13.323316|36.858105|
|1.411667|1.545299|1.563079|2.341171|1.819526|1.691337|1.698373|2.292332|2.755483|2.355303|4.333703|2.634141|5.768435|3.760285|5.973225|5.236772|7.307346|13.572275|36.858105|
|1.378554|1.498372|1.515994|2.247696|1.732222|1.622914|1.624758|2.189638|2.578559|2.190093|4.104387|2.371297|5.101694|3.156155|4.990888|4.171674|5.043030|7.998729|13.928144|36.858105|
|1.475666|1.606103|1.626694|2.407538|1.850581|1.735066|1.728515|2.317133|2.733052|2.346329|4.509371|2.478631|5.377900|3.188347|4.902790|4.189592|4.579769|6.897781|7.878112|13.488061|36.858105|
|1.648322|1.815113|1.840756|2.754665|2.132710|1.980712|1.965700|2.618384|3.180251|2.806876|5.508417|2.956453|6.669874|3.860124|5.670183|5.282909|5.284596|7.793002|6.719896|7.840047|13.919900|36.858105|
|1.708705|1.904631|1.931294|2.941146|2.310653|2.115324|2.106719|2.807914|3.548763|3.203829|6.142366|3.551903|8.539008|5.262344|7.353324|8.540890|8.423460|13.610200|7.846434|6.911977|8.051759|13.592057|36.858105|
|1.912013|2.171255|2.203708|3.429902|2.743920|2.462494|2.444019|3.230196|4.348225|4.133269|7.946655|4.745221|12.918578|7.706686|9.451891|13.836800|8.573632|8.529759|5.355500|4.653758|5.180821|7.609982|14.034286|53.358707|
|2.102343|2.413820|2.453792|3.849904|3.096213|2.755422|2.707832|3.534781|4.901747|4.857214|9.939299|5.254036|14.500995|7.037543|8.703002|9.085437|6.009289|5.951998|4.257870|3.927033|4.537133|6.618661|9.015145|26.062002|0.500000|
|1.491732|1.657011|1.673262|2.561251|2.032154|1.856805|1.879337|2.547107|3.213452|2.727378|4.684093|3.361602|7.253551|5.639692|10.452551|6.891041|11.098861|6.831607|5.602275|4.004501|3.463939|3.668276|4.853828|6.649783|0.110273|448.794386|
|3.786607|5.278541|7.609303|18.132657|7.694641|5.313628|3.885880|4.331720|8.821480|5.415109|9.394539|4.070925|6.129298|2.862417|4.809048|2.511640|2.148604|2.006313|1.759899|1.685484|1.799777|2.055869|2.202398|3.488645|0.079315|15.516060|36.858105|
|3.305623|4.316392|5.758364|10.660062|5.666752|4.300876|3.343830|3.842381|7.093534|4.315809|7.135268|3.589384|5.392999|2.621728|4.539878|2.292771|1.998688|1.853216|1.641134|1.563794|1.647021|1.853399|1.992152|3.111969|0.069041|14.790296|13.743950|36.858105|
|2.688123|3.312930|4.164661|7.005759|4.128415|3.306399|2.716800|3.222770|5.535083|3.661188|6.180303|3.233727|5.043899|2.520314|4.389050|2.236005|1.974915|1.836128|1.636166|1.558686|1.633233|1.824182|1.957657|3.022213|0.066184|14.725095|7.949099|13.757534|36.858105|
|2.473844|3.005591|3.720793|6.180868|3.729525|3.012995|2.514201|3.010881|5.106389|3.629992|6.401517|3.222248|5.237389|2.618000|4.471847|2.369750|2.090904|1.963659|1.747621|1.672632|1.764220|1.978551|2.112383|3.250959|0.071433|15.367377|6.889292|7.939332|13.742556|36.858105|
|2.658145|3.282022|4.106223|7.001270|4.167603|3.307492|2.723238|3.231291|5.653456|4.216143|7.884640|3.558504|5.904931|2.858079|4.729571|2.613994|2.264471|2.148548|1.893043|1.823912|1.955676|2.230458|2.367995|3.687734|0.082998|16.187420|7.959645|6.874220|7.935891|13.750557|36.858105|
|3.250627|4.248647|5.606345|10.636898|5.766558|4.302607|3.355482|3.856499|7.342832|5.317812|10.238040|4.048665|6.487408|3.008149|4.918495|2.706025|2.300532|2.176328|1.900993|1.832476|1.980046|2.285269|2.430367|3.855244|0.088880|16.272654|13.755597|7.917034|6.860311|7.927651|13.744446|36.858105|
|5.809218|7.338092|12.714405|10.338387|5.218649|5.129120|3.756151|4.197839|5.288624|3.354992|6.144667|2.686409|4.272437|2.073701|3.503425|1.898581|1.675820|1.607597|1.447861|1.414998|1.517980|1.699353|1.760209|2.683657|0.060373|12.234202|6.374462|5.374771|4.172598|3.773012|4.074303|5.169914|36.858105|
|17.551464|8.877997|5.823237|6.069068|4.630689|6.501454|5.979790|6.839959|4.842180|3.157464|5.788176|2.578397|4.155504|2.020723|3.399046|1.865689|1.650523|1.592544|1.438004|1.411366|1.519188|1.699362|1.749160|2.654514|0.059793|12.014800|3.386930|2.921458|2.434211|2.292458|2.498529|3.035303|4.766393|0.500000|
|17.551043|8.880247|5.789628|6.056534|4.634301|6.537658|6.054132|6.940749|4.857860|3.006561|5.239564|2.516617|3.953336|1.947210|3.343403|1.769771|1.574494|1.500198|1.356740|1.319627|1.402009|1.556941|1.621732|2.463324|0.054746|11.662756|3.384501|3.075843|2.522398|2.293411|2.414131|2.885272|4.716721|0.302551|0.500000|
|17.603062|8.855736|6.907544|6.358654|4.329642|5.464578|4.520768|5.167591|4.484214|2.864501|5.184447|2.365187|3.791458|1.863601|3.166007|1.718258|1.531181|1.475056|1.338865|1.313158|1.405732|1.561166|1.607167|2.425673|0.054197|11.254069|3.626233|3.225095|2.661500|2.454151|2.618370|3.149611|6.529969|0.302095|0.302235|0.500000|
|3.495792|4.616397|4.575895|8.436897|9.270394|6.514042|5.887941|6.727226|26.013761|9.322616|10.848368|7.638800|8.800197|3.966910|6.982900|3.122320|2.589783|2.291862|1.960904|1.819860|1.902814|2.187198|2.457747|4.055321|0.090732|19.022200|5.379357|4.838379|3.857874|3.462294|3.647638|4.438270|3.464149|0.090446|0.094945|0.084780|0.500000|
|2.471031|3.022215|3.140597|5.469768|4.704899|3.697222|3.506227|4.398910|9.659001|8.878785|11.008382|17.597968|16.539281|7.316148|13.095565|4.810997|3.730872|3.083980|2.522110|2.258225|2.327190|2.723789|3.255631|5.704763|0.123903|26.871369|4.190911|3.875458|3.577495|3.535613|3.771757|4.123331|2.641327|0.066334|0.066164|0.062637|0.205309|0.500000|
|2.613916|3.144257|3.071059|5.114483|4.777220|4.048034|4.206972|5.519035|9.693036|8.857781|10.912094|17.587291|16.555000|7.122357|12.450793|4.762598|3.687923|3.068410|2.510861|2.254965|2.331144|2.733761|3.257580|5.714919|0.125071|26.406636|3.558729|3.217021|2.875576|2.800640|3.018929|3.420399|2.521928|0.071547|0.070847|0.064702|0.214526|0.301842|0.500000|
|1.331575|1.452568|1.467941|2.193398|1.703230|1.587191|1.598245|2.164991|2.578898|2.171891|3.935009|2.447802|5.229139|3.458106|5.725248|4.552545|6.481350|8.835820|17.730297|8.934620|5.603551|4.873000|5.598004|5.907412|0.098853|48.570362|1.650523|1.555715|1.556548|1.652448|1.767333|1.766249|1.363242|0.037554|0.035734|0.035129|0.051502|0.065985|0.065558|0.500000|
|1.281807|1.383356|1.398644|2.058261|1.578336|1.487886|1.490929|2.014055|2.329690|1.949293|3.634231|2.094769|4.397566|2.699931|4.369953|3.406973|4.052326|5.663599|8.983743|17.726267|8.856291|5.623784|4.973364|5.017737|0.089375|28.005668|1.542916|1.441172|1.440731|1.541699|1.668011|1.669010|1.314033|0.036442|0.034171|0.034044|0.045871|0.055835|0.055745|0.214978|0.500000|
|1.425209|1.538862|1.558206|2.282571|1.741323|1.645647|1.636718|2.193806|2.535246|2.148648|4.151022|2.226157|4.711522|2.734411|4.267066|3.422960|3.640219|4.965115|5.639182|8.863066|17.716372|9.011250|5.690703|5.645894|0.106241|23.301772|1.702707|1.558763|1.546612|1.671329|1.852268|1.873852|1.465756|0.040883|0.037556|0.037889|0.048947|0.058213|0.058377|0.123867|0.215521|0.500000|
|1.743494|1.919325|1.948177|2.900580|2.234275|2.082343|2.053708|2.718900|3.284392|2.907086|5.878270|2.951848|6.553872|3.595472|5.274447|4.603202|4.308000|5.569269|4.872343|5.585182|8.915078|17.721603|8.806029|9.136798|0.186569|25.134147|2.153970|1.916085|1.874839|2.041971|2.337167|2.419618|1.800828|0.050229|0.045386|0.045916|0.061909|0.074797|0.075318|0.106168|0.123637|0.215416|0.500000|
|3.468290|4.491545|5.771208|9.828498|5.586912|4.443564|3.474952|3.991891|6.823897|3.957927|6.383927|3.366104|4.992671|2.457470|4.321792|2.139971|1.880107|1.737731|1.546497|1.471312|1.540849|1.722446|1.851913|2.877586|0.063348|14.089421|8.933956|17.720433|8.888893|5.638876|4.952951|5.643964|5.277656|0.083218|0.092007|0.093692|0.136651|0.100507|0.086693|0.040941|0.037808|0.040557|0.049259|0.500000|
|2.449509|2.932468|3.557240|5.681477|3.511403|2.919582|2.462756|2.966550|4.755010|3.144031|5.254210|2.881945|4.521006|2.312648|4.096076|2.058631|1.844610|1.712184|1.538562|1.463189|1.520217|1.680402|1.802428|2.752690|0.059504|13.986228|5.652564|8.928378|17.723179|8.905051|5.643285|4.945864|3.613888|0.061589|0.064963|0.067742|0.095333|0.089196|0.072694|0.040963|0.037775|0.040049|0.047644|0.214424|0.500000|
|2.176002|2.572064|3.086385|4.920061|3.091203|2.576968|2.206873|2.685948|4.287405|3.108359|5.498288|2.867026|4.774219|2.450537|4.217152|2.252950|2.021203|1.907239|1.713695|1.642072|1.721343|1.910036|2.031052|3.077571|0.066657|15.004477|4.960697|5.647258|8.914790|17.720504|8.916398|5.642208|3.172272|0.056496|0.056527|0.060272|0.082347|0.087699|0.069944|0.045228|0.042248|0.045398|0.054414|0.123988|0.214746|0.500000|
|2.409232|2.894253|3.492384|5.676676|3.554337|2.920751|2.471216|2.978332|4.890069|3.819501|7.395846|3.319247|5.770690|2.831712|4.623543|2.667318|2.326423|2.242151|1.982402|1.925287|2.080172|2.374994|2.492238|3.832896|0.086167|16.446479|5.658881|4.953234|5.644044|8.911606|17.724970|8.931943|3.500940|0.064027|0.060835|0.066114|0.088265|0.096410|0.078238|0.051121|0.048856|0.054890|0.069515|0.107534|0.124066|0.214877|0.500000|
|3.356170|4.357470|5.501730|9.802248|5.771204|4.450712|3.501751|4.024084|7.255283|5.665871|12.300315|4.135780|6.868980|3.113215|4.960726|2.852468|2.399392|2.300201|1.999133|1.943154|2.132595|2.496413|2.627084|4.192367|0.099223|16.622421|8.948599|5.647610|4.948255|5.633903|8.875312|17.750802|4.935182|0.089513|0.081299|0.089480|0.118186|0.111366|0.096725|0.051077|0.048908|0.056177|0.074758|0.124446|0.107452|0.123900|0.214164|0.500000|
|4.761013|5.790964|8.853583|9.088930|4.682235|4.439558|3.366877|3.833425|4.981341|3.128423|5.578636|2.574881|4.070042|2.000755|3.420449|1.823489|1.619632|1.545812|1.396284|1.359236|1.447114|1.610217|1.675817|2.547154|0.056724|11.949912|6.346092|6.128150|4.730440|4.050530|4.111536|4.931543|17.557157|0.108961|0.115803|0.146558|0.093307|0.071838|0.067240|0.036707|0.035154|0.038756|0.047014|0.174601|0.115887|0.094513|0.096306|0.122836|0.500000|
|4.724556|5.774046|8.876618|9.204696|4.722996|4.452689|3.371578|3.834681|5.016525|3.334550|6.321211|2.666207|4.329726|2.097469|3.507050|1.943141|1.714071|1.657581|1.493561|1.467592|1.585092|1.779357|1.829158|2.780213|0.062873|12.406921|6.421547|5.153349|4.235180|4.066599|4.607561|5.874786|17.559086|0.116155|0.107649|0.144147|0.089864|0.072733|0.068430|0.038897|0.037819|0.042641|0.052752|0.130621|0.099773|0.094761|0.111393|0.160066|0.302326|0.500000|
|6.572505|6.917069|8.953482|7.642342|4.374439|4.646858|3.581088|4.079579|4.553112|2.934518|5.387444|2.400629|3.863564|1.895489|3.209973|1.751294|1.558698|1.503846|1.363956|1.339043|1.436179|1.597409|1.642547|2.479944|0.055518|11.422734|4.705505|4.159404|3.399526|3.121860|3.334086|4.041943|17.623883|0.147341|0.144587|0.238017|0.084421|0.065083|0.063574|0.035735|0.034686|0.038717|0.047066|0.116852|0.084640|0.075234|0.082326|0.110831|0.302092|0.302113|0.500000|
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