Version2.0
2020-07-30T16:56:21Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
14-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(C)(C)c1nnc(s1)NC(=O)CSC2=NC(=O)C3=C4CCCC[C@@H]4SC3=N2 C39152600
RHF
6-31G(d)
(6D,7F)
CC(C)(C)c1nnc(s1)NC(=O)CSC2=NC(=O)C3=C4CCCC[C@@H]4SC3=N2
C01[X(C18H21N5O2S3)]
141
C1
474
O=C(Nc1nnc(s1)C(C)(C)C)CSC1=NC(=O)C2=C3[C@@H](SC2=N1)CCCC3
O=C(Nc1nnc(s1)C(C)(C)C)CSC1=NC(=O)C2=C3[C@@H](SC2=N1)CCCC3
CC(C)(C)c1sc(NC(=O)CSC2=NC(=O)C3=C4CCCC[C@@H]4SC3=N2)nn1
InChIKey=STYMESCTJOSGIS-JTQLQIEISA-N
InChI=1S/C18H21N5O2S3/c1-18(2,3)15-22-23-17(28-15)19-11(24)8-26-16-20-13(25)12-9-6-4-5-7-10(9)27-14(12)21-16/h10H,4-8H2,1-3H3,(H,19,23,24)/t10-/m0/s1
InChI=1/C18H21N5O2S3/c1-18(2,3)15-22-23-17(28-15)19-11(24)8-26-16-20-13(25)12-9-6-4-5-7-10(9)27-14(12)21-16/h10H,4-8H2,1-3H3,(H,19,23,24)/t10-/m0/s1/f/h19H
CC(C)(C)c1nnc(s1)NC(=O)CSC2=NC(=O)C3=C4CCCC[C@@H]4SC3=N2
C01[X(C18H21N5O2S3)]
141
C01
474
O=C(Nc1nnc(s1)C(C)(C)C)CSC1=NC(=O)C2=C3[C@@H](SC2=N1)CCCC3
O=C(N[C]1=NN=C(S1)C(C)(C)C)CS[C]1[N]C(=O)C2=C3[C@@H](SC2=N1)CCCC3
CC(C)(C)c1sc(NC(=O)CS[C]2[N]C(=O)C3=C4CCCC[C@@H]4SC3=N2)nn1
InChIKey=STYMESCTJOSGIS-JTQLQIEISA-N
InChI=1S/C18H21N5O2S3/c1-18(2,3)15-22-23-17(28-15)19-11(24)8-26-16-20-13(25)12-9-6-4-5-7-10(9)27-14(12)21-16/h10H,4-8H2,1-3H3,(H,19,23,24)/t10-/m0/s1
InChI=1/C18H21N5O2S3/c1-18(2,3)15-22-23-17(28-15)19-11(24)8-26-16-20-13(25)12-9-6-4-5-7-10(9)27-14(12)21-16/h10H,4-8H2,1-3H3,(H,19,23,24)/t10-/m0/s1/f/h19H
2889.0141535754
-2308.3624262
1-A
27857.3161
114
360
474
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.02842 0.12672 0.14412 0.14880 0.16833 0.17354 0.18203 0.18471 0.20643 0.22471 0.22917 0.23351 0.23505 0.23732 0.25287 0.25445 0.26531 0.27184 0.27905 0.28356 0.28514 0.29510 0.30065 0.30497 0.30645 0.30785 0.31078 0.31226 0.31772 0.32458 0.34160 0.34283 0.34591 0.35220 0.35991 0.36418 0.36784 0.37241 0.38157 0.38804 0.39465 0.39972 0.40464 0.41261 0.41630 0.42180 0.43101 0.44021 0.44942 0.46241 0.47429 0.49062 0.50558 0.51256 0.51889 0.53393 0.54006 0.54796 0.54825 0.55107 0.56251 0.56392 0.58713 0.60643 0.61294 0.62189 0.65469 0.65917 0.67708 0.68584 0.69498 0.69642 0.70394 0.70535 0.72087 0.72352 0.73191 0.73793 0.74902 0.75218 0.75412 0.75947 0.77668 0.77855 0.78798 0.79369 0.79797 0.80933 0.81340 0.82246 0.83437 0.83690 0.83872 0.85444 0.86661 0.86763 0.88540 0.89726 0.90045 0.90875 0.91498 0.91878 0.92913 0.93725 0.95026 0.95556 0.95876 0.96962 0.97106 0.97262 0.97656 0.98120 0.99854 1.00017 1.00331 1.01702 1.02168 1.02678 1.03293 1.03901 1.05237 1.05931 1.06945 1.07030 1.07865 1.08636 1.09512 1.09889 1.10290 1.10529 1.11468 1.11508 1.12015 1.12543 1.12745 1.13482 1.13960 1.14454 1.14790 1.15367 1.15734 1.15941 1.16832 1.17285 1.17950 1.18457 1.18692 1.18779 1.19075 1.19564 1.20419 1.20627 1.21038 1.21125 1.21508 1.22231 1.23457 1.23966 1.24111 1.24889 1.26461 1.26632 1.26900 1.27325 1.27952 1.28254 1.28719 1.28771 1.30054 1.30754 1.31625 1.32318 1.34041 1.34784 1.35917 1.36100 1.38666 1.39246 1.40990 1.42181 1.44252 1.44995 1.45998 1.47991 1.50959 1.51124 1.52382 1.55227 1.55466 1.56077 1.58261 1.59238 1.59340 1.61559 1.64593 1.65690 1.66850 1.67670 1.68223 1.68506 1.72311 1.72885 1.74035 1.75092 1.75525 1.76139 1.76850 1.78836 1.79726 1.83529 1.83898 1.84375 1.86176 1.86339 1.86752 1.90838 1.91021 1.93181 1.93970 1.94088 1.95710 1.96666 1.99929 2.01335 2.02343 2.03842 2.05264 2.06453 2.07934 2.08354 2.08636 2.10349 2.11424 2.11669 2.12610 2.13827 2.14878 2.16187 2.17180 2.17286 2.17430 2.18183 2.18722 2.19673 2.20549 2.21210 2.22244 2.22752 2.25064 2.27213 2.28668 2.29154 2.30203 2.33269 2.34429 2.35266 2.37622 2.38068 2.38695 2.40624 2.40805 2.41521 2.43499 2.43840 2.44881 2.45151 2.45272 2.48166 2.48483 2.53921 2.55024 2.55153 2.55771 2.57704 2.60112 2.60193 2.60339 2.60912 2.62032 2.62173 2.62522 2.63778 2.65653 2.67077 2.67507 2.67971 2.68446 2.70701 2.72472 2.74012 2.74357 2.74427 2.75056 2.76502 2.77344 2.77816 2.79572 2.83847 2.86968 2.88513 2.89326 2.90031 2.92408 2.93753 2.95139 2.98574 2.99492 3.00764 3.02085 3.02190 3.03319 3.04332 3.05875 3.06082 3.06586 3.08063 3.08533 3.11213 3.16103 3.19692 3.20411 3.27011 3.30590 3.33484 3.37877 3.39139 3.41867 3.43351 3.56412 3.63635 3.69729 3.76205 4.21234 4.32902 4.33756 4.36340 4.42996 4.46481 4.50490 4.51585 4.55158 4.60102 4.61036 4.61722 4.64332 4.66425 4.67301 4.69241 4.72250 4.73193 4.74295 4.75772 4.79048 4.85173 4.94798 4.94981 4.97095 5.02169 5.14378 5.17751
10.17017
-7.7175 -0.3275 0.1841
7.7266
|XX|YY|ZZ|XY|XZ|YZ|
-109.7270 -211.1475 -184.0854 -14.9320 0.7459 1.4765
|XX|YY|ZZ|XY|XZ|YZ|
58.5930 -42.8275 -15.7654 -14.9320 0.7459 1.4765
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-428.3065 -13.2201 -0.8954 -20.0519 -84.8638 9.9364 -7.3238 8.7010 4.9467 -2.9490
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-29629.5704 -2145.8011 -511.9511 -1092.1448 68.4800 -142.8826 3.5755 -5.1274 -3.0848 -6657.3609 -5973.4262 -431.9985 21.8688 -8.6689 -14.4283
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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
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10.5530 12.2004 23.6509 27.0016 32.7713 58.0317 70.2476 80.0005 81.2498 101.0580 140.1984 142.4470 150.6482 169.4676 175.0036 208.0993 230.0559 245.4348 257.3194 263.3923 273.2207 294.0693 307.7375 319.5072 335.5230 341.3477 349.9431 377.3418 391.0918 391.9438 403.4981 416.0040 467.2319 470.7246 483.8059 497.0874 507.2075 551.5569 581.8657 586.9628 593.8992 647.2248 650.1606 687.0815 693.7354 696.2239 717.9643 723.0270 742.9665 764.8907 782.1182 794.0646 825.7266 853.0009 890.8105 890.9766 900.6418 913.0189 920.1018 927.7463 985.1417 996.6426 1010.9341 1015.9412 1016.8503 1025.4284 1059.0145 1071.2234 1084.0892 1115.7440 1137.1782 1139.7236 1150.9822 1151.8559 1190.9325 1192.6944 1221.7801 1242.4759 1248.4916 1258.8300 1281.3549 1305.4722 1327.8741 1352.0960 1361.5108 1366.8802 1381.9363 1405.7335 1419.9945 1421.1703 1448.1168 1455.0706 1477.3321 1484.8446 1491.7291 1507.0334 1514.0962 1529.1940 1555.8095 1558.5041 1588.1373 1593.0185 1627.2124 1630.4207 1630.7728 1631.6169 1635.2743 1638.4934 1643.9817 1649.0367 1651.0467 1651.9707 1661.5978 1675.3675 1749.0309 1773.2244 1799.8665 1811.2569 1981.7065 1984.3233 3190.5382 3196.8876 3204.1461 3207.8487 3213.0468 3219.0369 3221.5705 3233.9834 3253.6620 3262.0183 3266.0503 3267.7799 3271.3629 3274.4257 3276.4246 3277.5853 3287.1989 3307.2739 3316.0102 3351.5979 3849.3764
5.7587 3.4040 6.2234 6.2918 6.6751 8.6392 5.3881 9.7491 4.9320 3.1606 4.8135 3.9009 3.8589 14.1684 4.8702 9.3736 5.2708 1.1889 6.4293 3.9057 2.1824 2.4668 1.3881 1.1353 2.4956 2.7246 4.2004 5.0590 7.2460 2.5380 5.1787 5.1791 6.5676 4.9497 3.8343 4.0061 3.0119 4.8531 6.0373 1.8521 3.5858 1.6230 5.5506 8.3283 7.7568 7.5500 6.8940 8.0911 10.4671 11.7932 4.0868 6.8142 2.7582 7.2125 3.0356 2.8391 5.1064 1.9583 5.0279 10.9870 2.3085 1.7967 2.6659 1.9483 1.7572 1.7047 1.1978 5.5978 2.8155 8.1356 1.8632 1.5942 1.3834 1.9861 2.0814 2.8707 1.7182 4.2952 5.0220 1.8253 2.2142 1.1215 1.6146 2.5724 2.0119 2.7649 1.5007 1.6713 1.5276 3.0644 3.4511 3.1595 1.6758 1.6513 1.4450 1.8308 1.4742 1.5803 1.2356 1.2512 1.2237 1.1003 1.0488 1.0475 1.0965 1.0472 1.0910 1.0935 2.7135 1.0525 1.0554 1.1036 1.0718 11.4129 7.4350 5.5041 10.9464 10.1997 12.9214 10.5685 1.0740 1.0707 1.0353 1.0364 1.0650 1.0401 1.0651 1.0835 1.0934 1.1022 1.0600 1.1037 1.1057 1.1020 1.1042 1.1032 1.0995 1.1040 1.1062 1.0921 1.0788
0.0004 0.0003 0.0021 0.0027 0.0042 0.0171 0.0157 0.0368 0.0192 0.0190 0.0557 0.0466 0.0516 0.2397 0.0879 0.2392 0.1644 0.0422 0.2508 0.1596 0.0960 0.1257 0.0775 0.0683 0.1655 0.1870 0.3031 0.4244 0.6530 0.2297 0.4968 0.5281 0.8447 0.6462 0.5288 0.5832 0.4565 0.8699 1.2043 0.3759 0.7452 0.4006 1.3824 2.3165 2.1995 2.1562 2.0938 2.4921 3.4042 4.0652 1.4729 2.5315 1.1080 3.0920 1.4193 1.3279 2.4404 0.9618 2.5079 5.5717 1.3200 1.0515 1.6052 1.1848 1.0705 1.0561 0.7915 3.7847 1.9496 5.9672 1.4196 1.2201 1.0798 1.5525 1.7394 2.4060 1.5111 3.9067 4.6121 1.7042 2.1419 1.1261 1.6774 2.7708 2.1973 3.0437 1.6885 1.9458 1.8149 3.6466 4.2640 3.9413 2.1550 2.1451 1.8946 2.4498 1.9912 2.1773 1.7622 1.7906 1.8185 1.6452 1.6361 1.6407 1.7180 1.6425 1.7190 1.7296 4.3209 1.6863 1.6950 1.7745 1.7435 18.8741 13.4006 10.1967 20.8931 19.7151 29.8976 24.5182 6.4413 6.4470 6.2624 6.2836 6.4781 6.3501 6.5129 6.6768 6.8196 6.9103 6.6618 6.9437 6.9717 6.9618 6.9838 6.9827 6.9999 7.1147 7.1663 7.2280 9.4179
0.7540 0.1322 0.0766 0.5294 1.2515 0.1166 1.3855 4.3856 4.6884 12.7302 0.7403 0.3735 1.6140 0.6203 2.0527 2.1141 27.2100 0.1250 6.8756 2.7531 0.1769 3.8261 1.3106 0.1845 4.4217 0.2527 1.3571 2.4782 3.2207 0.1467 0.5749 1.3778 6.7390 8.8705 1.2102 2.0754 4.7274 0.1947 0.6161 75.8812 0.3821 13.1188 1.2240 3.1877 34.7147 20.3992 2.3869 0.2327 3.8754 1.7291 3.7180 40.0692 12.9606 22.3873 0.7534 5.1412 33.2149 6.5157 1.3182 111.1443 1.3613 2.8725 0.7800 9.3813 1.2667 0.5487 0.0389 21.3225 4.7867 20.0873 1.8034 2.4094 0.2566 3.5231 35.5548 38.3492 4.5971 191.2115 46.3594 19.7676 248.5282 0.0136 158.0909 2.8846 374.8416 5.6308 70.9289 120.5076 195.2198 3.7228 297.8369 2.6639 0.8277 163.6862 15.2922 9.7129 7.8586 24.5956 4.3407 7.1480 1.5872 17.1713 0.0329 0.0887 19.8314 0.0027 2.1642 16.1839 203.6579 4.1079 15.2582 3.0915 8.1593 683.3837 307.8583 740.2222 330.3802 1229.7857 443.7510 150.9611 7.2532 33.1351 25.2864 19.7995 29.6102 36.6029 9.2706 11.5066 62.5739 39.5832 12.1193 0.5399 46.1770 74.3928 17.8067 17.2033 72.4636 28.0431 0.0635 1.3955 74.5142
0.5317 0.1420 0.9907 0.2666 0.8679 1.0832 0.8785 0.3495 0.3562 0.7430 0.6832 0.7653 0.5952 0.0865 0.1416 0.3065 0.2788 0.0300 0.5421 0.5175 0.0784 0.3293 0.4315 0.1146 0.5276 0.4771 3.6220 0.7588 2.7193 0.0930 0.5292 2.2023 0.9721 2.0581 3.4913 0.3882 3.6262 3.4411 7.5655 0.9405 4.5870 0.0845 10.3853 1.6841 2.6458 18.8901 15.1778 0.4726 5.2372 1.1520 13.5402 1.5304 3.5048 7.2155 7.6547 3.8760 3.2835 6.1913 19.3089 4.7691 8.2328 0.4776 4.4425 1.6044 8.7251 9.4695 0.1114 12.1531 2.8807 0.9095 11.2452 4.0592 4.6472 10.0089 16.9977 2.1625 5.0306 30.6399 1.5662 2.4400 22.1064 12.1557 6.1554 6.0335 12.2728 6.1894 4.6540 15.4272 7.3632 0.7723 47.2493 57.2347 15.2907 28.8225 38.6428 21.8148 3.5595 1.3103 1.4977 1.1847 1.5997 4.3202 0.9841 19.9097 28.1854 26.3672 15.8295 4.9555 35.2833 18.8843 20.0697 2.6503 0.8038 257.5560 7.9222 170.9862 22.5365 133.4962 17.8881 16.4361 98.3899 119.7089 1.3958 66.1520 40.7902 256.2629 100.3591 115.8179 240.5293 144.3632 58.1756 7.0597 108.0035 107.8681 23.9649 41.3411 165.9926 53.3719 27.5329 29.8169 68.4689
0.7491 0.7500 0.7499 0.7045 0.7428 0.7386 0.4627 0.6481 0.4610 0.7485 0.2346 0.6355 0.3281 0.6949 0.5941 0.5862 0.3242 0.7493 0.6734 0.4114 0.7484 0.6888 0.5851 0.7500 0.6660 0.5331 0.2272 0.6782 0.7382 0.7497 0.7275 0.3405 0.2321 0.4015 0.5344 0.7500 0.6987 0.0989 0.7478 0.7500 0.3154 0.6407 0.2408 0.3980 0.7470 0.0699 0.2329 0.7491 0.1829 0.5450 0.2141 0.7284 0.2997 0.0305 0.7038 0.3967 0.2506 0.4179 0.3094 0.2788 0.4011 0.5834 0.7451 0.7500 0.7500 0.7289 0.7500 0.3277 0.5268 0.4862 0.5433 0.7320 0.7500 0.7203 0.2814 0.7199 0.6306 0.3359 0.7106 0.7499 0.5486 0.7499 0.6644 0.7500 0.6584 0.6644 0.5210 0.3094 0.7313 0.1089 0.3554 0.3714 0.7470 0.3949 0.4283 0.3482 0.6515 0.6664 0.7500 0.6911 0.6575 0.7454 0.7500 0.7483 0.6693 0.7500 0.7496 0.6812 0.2310 0.7500 0.7060 0.6513 0.1607 0.2058 0.7205 0.2751 0.3269 0.3076 0.2500 0.2151 0.2665 0.1930 0.7500 0.0103 0.3414 0.0365 0.2190 0.3566 0.2522 0.5660 0.0236 0.7500 0.3525 0.5836 0.7500 0.7171 0.7495 0.7500 0.7500 0.3797 0.1745
0.8566 0.8571 0.8571 0.8267 0.8524 0.8497 0.6327 0.7865 0.6310 0.8562 0.3801 0.7771 0.4941 0.8200 0.7454 0.7391 0.4897 0.8567 0.8048 0.5830 0.8561 0.8157 0.7382 0.8571 0.7996 0.6955 0.3703 0.8082 0.8494 0.8569 0.8423 0.5080 0.3768 0.5729 0.6966 0.8571 0.8226 0.1800 0.8557 0.8571 0.4796 0.7810 0.3881 0.5694 0.8552 0.1307 0.3778 0.8565 0.3092 0.7055 0.3527 0.8429 0.4612 0.0591 0.8262 0.5681 0.4007 0.5895 0.4726 0.4361 0.5726 0.7369 0.8540 0.8571 0.8571 0.8432 0.8571 0.4937 0.6901 0.6543 0.7041 0.8453 0.8571 0.8374 0.4392 0.8371 0.7735 0.5029 0.8308 0.8571 0.7085 0.8571 0.7984 0.8571 0.7940 0.7984 0.6851 0.4726 0.8448 0.1964 0.5244 0.5416 0.8552 0.5662 0.5998 0.5165 0.7890 0.7998 0.8571 0.8173 0.7934 0.8541 0.8571 0.8560 0.8019 0.8571 0.8569 0.8104 0.3753 0.8571 0.8277 0.7888 0.2769 0.3413 0.8375 0.4315 0.4927 0.4705 0.4000 0.3541 0.4208 0.3236 0.8571 0.0204 0.5090 0.0705 0.3593 0.5258 0.4028 0.7229 0.0462 0.8571 0.5212 0.7371 0.8571 0.8353 0.8568 0.8571 0.8571 0.5504 0.2971
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
6 6 6 6 6 7 7 6 16 7 6 8 6 16 6 7 6 8 6 6 6 6 6 6 6 1 16 6 7 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 14.00307 12.00000 31.97207 14.00307 12.00000 15.99491 12.00000 31.97207 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 31.97207 12.00000 14.00307 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
2930.0977 47730.2104 49921.8801
0.99998 -0.00554 -0.00120 0.00554 0.99998 0.00106 0.00120 -0.00107 1.00000
1
0.02956 0.00181 0.00173
0.61593 0.03781 0.03615
15.18 17.55 34.03 38.85 47.15 83.49 101.07 115.10 116.90 145.40 201.71 204.95 216.75 243.83 251.79 299.41 331.00 353.13 370.23 378.96 393.10 423.10 442.77 459.70 482.74 491.12 503.49 542.91 562.69 563.92 580.54 598.54 672.24 677.27 696.09 715.20 729.76 793.57 837.18 844.51 854.49 931.21 935.44 988.56 998.13 1001.71 1032.99 1040.27 1068.96 1100.51 1125.29 1142.48 1188.04 1227.28 1281.68 1281.92 1295.82 1313.63 1323.82 1334.82 1417.40 1433.95 1454.51 1461.71 1463.02 1475.36 1523.69 1541.25 1559.76 1605.31 1636.15 1639.81 1656.01 1657.26 1713.49 1716.02 1757.87 1787.65 1796.30 1811.18 1843.58 1878.28 1910.51 1945.36 1958.91 1966.64 1988.30 2022.54 2043.06 2044.75 2083.52 2093.52 2125.55 2136.36 2146.27 2168.28 2178.45 2200.17 2238.46 2242.34 2284.98 2292.00 2341.20 2345.81 2346.32 2347.53 2352.79 2357.43 2365.32 2372.60 2375.49 2376.82 2390.67 2410.48 2516.47 2551.27 2589.61 2605.99 2851.23 2855.00 4590.47 4599.61 4610.05 4615.38 4622.86 4631.48 4635.12 4652.98 4681.29 4693.32 4699.12 4701.61 4706.76 4711.17 4714.04 4715.71 4729.55 4758.43 4771.00 4822.20 5538.39
0.410888
0.436305
0.437249
0.350567
-2307.951539
-2307.926121
-2307.925177
-2308.011859
2.907329D-04
MUNgauss
RevisionA2.0
retrievium
30-Jul-2020
DUDE CC(C)(C)c1nnc(s1)NC(=O)CSC2=NC(=O)C3=C4CCCC[C@@H]4SC3=N2 C39152600
RHF
6-31G(d)
(6D,10F)
C1
435.085740
|X|Y|Z|
19.455098 39.032716 161.106264
49.643022
22
|36.858105|
|12.414613|36.858105|
|7.591557|12.372884|36.858105|
|7.591534|12.372798|7.567225|36.858105|
|7.648034|12.535873|7.624740|7.624800|36.858105|
|6.878028|7.717654|5.436787|5.436980|15.002952|53.358707|
|4.607588|5.193339|4.189730|4.189889|8.614288|18.991644|53.358707|
|4.013873|4.916760|4.185578|4.185687|8.036229|11.820286|20.388234|36.858105|
|4.566078|6.623137|5.731254|5.731203|10.855116|10.220976|10.207991|11.005388|388.023441|
|3.111570|3.637457|3.272643|3.272686|5.085687|7.418877|11.285609|13.786359|48.887931|53.358707|
|2.687450|3.175011|2.973902|2.973973|4.129782|5.584502|7.240051|7.775556|42.260431|18.979434|36.858105|
|2.715405|3.314499|3.177040|3.177132|4.198730|5.305286|6.341793|6.739930|47.150399|11.539534|15.957905|73.516695|
|2.247377|2.551968|2.416741|2.416811|3.156818|4.395762|5.534636|5.091087|28.757046|10.777843|12.583658|14.125445|36.858105|
|1.950400|2.218587|2.155479|2.155504|2.617606|3.518043|4.133686|3.679706|23.698272|6.508435|6.984932|11.710255|10.524981|388.023441|
|1.705477|1.887655|1.830708|1.830784|2.188329|3.008654|3.505963|2.951929|18.658596|5.058933|4.650671|7.453557|7.004218|77.282697|36.858105|
|1.705747|1.862453|1.789778|1.789952|2.172023|3.051260|3.604331|2.964641|18.060950|5.138423|4.428239|6.728492|6.827415|51.226658|14.906969|53.358707|
|1.533538|1.650811|1.590618|1.590736|1.893022|2.669807|3.094547|2.473763|15.304378|4.102931|3.362364|5.274539|4.588294|34.346507|8.249852|18.687481|36.858105|
|1.507040|1.603208|1.537214|1.537529|1.835904|2.623044|3.041509|2.378754|14.533060|3.897933|3.061845|4.759850|4.016716|27.637136|5.604187|11.485404|15.949043|73.516695|
|1.402494|1.511372|1.469601|1.469423|1.706031|2.373382|2.694572|2.155667|13.786658|3.474926|2.876411|4.708749|3.706497|30.649917|7.128464|10.675086|12.807371|14.346468|36.858105|
|1.279592|1.367536|1.333021|1.332715|1.525966|2.123602|2.380218|1.877850|12.137626|2.958097|2.394268|3.970686|2.945795|23.611207|4.763335|6.971165|7.443540|11.315044|14.229804|36.858105|
|1.219765|1.289990|1.253612|1.253724|1.434016|2.012405|2.247736|1.744963|11.210770|2.718344|2.142406|3.530090|2.581849|19.563248|3.682358|5.646809|5.891471|10.968681|7.431279|12.694788|36.858105|
|1.141973|1.203585|1.166322|1.179281|1.327407|1.857802|2.055765|1.588272|10.308437|2.441037|1.912455|3.185309|2.251522|17.063245|3.067417|4.541507|4.328948|7.964688|5.240975|7.644462|12.371394|36.858105|
|1.083342|1.145101|1.116138|1.127186|1.253910|1.740021|1.909370|1.481636|9.767128|2.258023|1.783624|3.018746|2.069879|16.121362|2.837444|4.001101|3.608850|6.266347|4.583294|6.560168|7.480643|12.447343|36.858105|
|1.129176|1.203408|1.175589|1.188826|1.320033|1.818809|1.998482|1.568585|10.412901|2.403474|1.932782|3.299388|2.258561|18.293769|3.276529|4.431418|3.918036|6.364610|5.413675|7.604566|6.379128|7.527362|12.432860|36.858105|
|1.201996|1.287376|1.263097|1.262836|1.421780|1.958784|2.168170|1.714702|11.321226|2.659383|2.165080|3.678426|2.584067|21.423796|4.047256|5.415352|4.939272|7.582276|7.926384|12.623640|7.463215|6.445519|7.564809|12.390175|36.858105|
|1.159331|1.238291|1.221914|1.210062|1.361908|1.875895|2.067034|1.627736|10.786819|2.505855|2.025716|3.453390|2.385808|19.518176|3.561167|4.788911|4.271788|6.791536|6.195497|9.000640|6.725854|5.680856|6.856997|8.857592|17.549813|0.500000|
|1.271587|1.378660|1.359052|1.359089|1.524455|2.075181|2.295735|1.847124|12.375792|2.876968|2.412152|4.181769|2.881834|25.895480|4.878707|5.804894|4.705168|6.744542|7.158792|7.091977|4.639497|4.120586|4.552472|6.746295|10.439652|0.221101|388.023441|
|1.421982|1.549565|1.516837|1.516737|1.743560|2.389625|2.695418|2.193115|14.346235|3.524445|3.017519|5.090198|3.846889|35.996030|8.530330|9.517503|7.623918|9.373429|13.099093|8.130234|5.005501|4.073184|3.962073|5.094487|7.419224|0.162527|77.551870|36.858105|
|1.546618|1.706798|1.671901|1.671952|1.937477|2.633792|2.991610|2.487521|16.333965|4.067100|3.639151|6.198327|4.777746|52.543087|13.764847|10.776918|6.680724|8.370813|7.885132|5.375938|3.851758|3.253429|3.148817|3.858660|4.984636|0.118544|50.849178|14.982855|53.358707|
|17.596542|8.753191|6.906399|5.496829|6.936909|9.539335|6.452776|3.996003|30.537101|4.249728|2.665322|4.715972|2.248448|13.763224|1.704856|2.336002|1.546652|2.714301|1.409252|1.286751|1.230549|1.147268|1.085728|1.128101|1.204822|0.032380|9.022816|1.421593|2.098106|0.500000|
|17.596590|8.753135|5.496832|6.906423|6.936827|9.539506|6.452890|3.996019|30.536704|4.249721|2.665336|4.716006|2.248471|13.763236|1.704890|2.336133|1.546720|2.714667|1.409136|1.286554|1.230617|1.155784|1.092753|1.136173|1.204660|0.032181|9.022929|1.421530|2.098134|0.302597|0.500000|
|17.546658|8.850641|6.975510|6.975392|5.549888|6.739752|4.977041|3.308030|27.069910|3.631477|2.368501|4.299791|2.012835|12.678790|1.569547|2.128197|1.415870|2.472195|1.305758|1.198002|1.143438|1.074991|1.024186|1.066960|1.131841|0.030388|8.513256|1.326988|1.956882|0.300675|0.300675|0.500000|
|6.981677|8.803430|17.554057|6.902230|5.533656|5.888461|4.678765|3.399653|31.258477|3.764355|2.554847|4.841200|2.130145|13.749537|1.664292|2.214138|1.459867|2.513593|1.358753|1.241001|1.170855|1.094855|1.051331|1.105266|1.181826|0.031823|9.020059|1.402152|2.089912|0.172204|0.141852|0.211650|0.500000|
|5.487568|8.696019|17.553353|6.889573|6.850703|6.583840|5.457186|4.274233|45.455504|4.630658|3.195443|6.290226|2.558083|16.487743|1.934508|2.541804|1.648042|2.806237|1.529756|1.382006|1.289974|1.198308|1.150988|1.219665|1.314667|0.035296|10.156947|1.594503|2.412080|0.140307|0.122314|0.142025|0.301995|0.500000|
|6.888824|8.744381|17.560211|5.487343|6.951309|7.480648|5.847332|4.186849|37.505245|4.492510|2.961030|5.511891|2.428984|15.259065|1.836947|2.460508|1.609611|2.776264|1.481558|1.344508|1.267981|1.174106|1.120970|1.177077|1.269738|0.034241|9.670974|1.521386|2.275424|0.205760|0.140582|0.170788|0.301171|0.301296|0.500000|
|6.888971|8.744364|5.487348|17.560169|6.951271|7.481053|5.847660|4.186959|37.503768|4.492539|2.961100|5.512048|2.429071|15.259160|1.837059|2.460900|1.609806|2.777250|1.481231|1.343959|1.268171|1.197068|1.140381|1.200152|1.269273|0.033667|9.671338|1.521199|2.275518|0.140584|0.205767|0.170789|0.140735|0.140507|0.122493|0.500000|
|5.487564|8.696013|6.889431|17.553392|6.850921|6.584168|5.457496|4.274451|45.456284|4.630814|3.195587|6.290561|2.558203|16.488156|1.934620|2.542105|1.648192|2.806883|1.529564|1.381669|1.290108|1.212679|1.163376|1.234785|1.314375|0.034919|10.157326|1.594399|2.412185|0.122314|0.140308|0.142023|0.170407|0.205964|0.140507|0.301295|0.500000|
|6.981464|8.803312|6.902302|17.554023|5.533654|5.888543|4.678863|3.399710|31.258493|3.764393|2.554900|4.841333|2.130198|13.749720|1.664355|2.214322|1.459962|2.514037|1.358612|1.240752|1.170949|1.105730|1.060701|1.116428|1.181611|0.031547|9.020300|1.402076|2.089972|0.141849|0.172200|0.211639|0.206864|0.170415|0.140734|0.301172|0.301993|0.500000|
|2.922517|3.269841|2.933982|2.933976|4.423410|6.876933|10.697815|9.510620|37.338849|25.989075|9.259882|10.821210|7.558619|31.559063|3.717252|5.405447|3.198152|5.531459|2.637818|2.246646|2.090021|1.866774|1.705532|1.797706|1.988556|0.052037|15.011585|2.605046|4.014619|0.082669|0.082668|0.069836|0.070021|0.082862|0.083270|0.083269|0.082863|0.070021|0.500000|
|2.191125|2.449592|2.273404|2.347901|3.014861|4.281290|5.410006|4.757897|26.372614|9.696793|8.902972|10.948331|17.611457|56.339095|6.614316|9.737318|4.872089|7.762683|3.799383|3.023645|2.684348|2.362230|2.139611|2.317082|2.608711|0.066076|20.222925|3.802614|6.192074|0.060609|0.061857|0.054522|0.056103|0.065960|0.063074|0.066742|0.068381|0.057564|0.208629|0.500000|
|2.191122|2.449566|2.347772|2.273441|3.014858|4.281352|5.410179|4.758012|26.372322|9.697883|8.902896|10.947323|17.611294|56.338185|6.612912|9.729894|4.870649|7.755295|3.801897|3.026343|2.683797|2.292411|2.088588|2.251200|2.610419|0.067851|20.221829|3.803930|6.191464|0.061856|0.060610|0.054521|0.057561|0.068375|0.066738|0.063076|0.065962|0.056104|0.208688|0.304119|0.500000|
|1.271776|1.340904|1.296440|1.297752|1.499410|2.121250|2.386915|1.843206|11.674091|2.890265|2.252961|3.657312|2.741206|20.044953|3.772977|6.126303|6.686994|14.476377|7.007469|8.941707|17.680004|8.728898|5.462436|4.825826|5.492405|0.138955|28.160611|4.605181|5.069933|0.035721|0.035746|0.032997|0.033546|0.036922|0.036501|0.036566|0.036962|0.033576|0.062542|0.080315|0.080045|0.500000|
|1.177661|1.242508|1.214700|1.203184|1.375359|1.928386|2.143057|1.657988|10.704653|2.562941|2.010650|3.330715|2.390174|18.062833|3.304168|4.973536|4.901847|9.117442|5.966528|9.062891|17.491423|8.829281|6.736385|5.594711|6.727094|0.197503|30.384419|4.397134|4.726067|0.033107|0.032896|0.030733|0.031575|0.034698|0.034248|0.033680|0.034344|0.031308|0.054618|0.067899|0.069809|0.302056|0.500000|
|1.172355|1.236434|1.191023|1.216495|1.366610|1.914602|2.123377|1.641532|10.623792|2.529084|1.981045|3.290242|2.338463|17.635545|3.167299|4.715238|4.452091|8.193255|5.193885|6.797203|8.839490|17.528307|8.845904|6.784396|5.645361|0.131249|28.312495|4.076929|4.513493|0.032614|0.033080|0.030616|0.031033|0.033977|0.033192|0.034447|0.034761|0.031624|0.053799|0.069271|0.065297|0.214499|0.173733|0.500000|
|1.099666|1.152112|1.116075|1.126777|1.266493|1.778866|1.961286|1.502549|9.742889|2.291685|1.773452|2.950829|2.062210|15.311260|2.677992|3.992884|3.706790|7.093658|4.189542|5.568654|8.857373|17.565149|8.810546|5.486101|4.844463|0.127426|23.933018|3.350963|3.784405|0.030751|0.030951|0.028795|0.029168|0.031729|0.031266|0.031795|0.032055|0.029419|0.048879|0.060096|0.058676|0.209752|0.216273|0.303625|0.500000|
|1.039280|1.095678|1.066021|1.083038|1.194402|1.656085|1.808042|1.397926|9.257856|2.114392|1.661204|2.823425|1.903659|14.717965|2.523105|3.538194|3.096731|5.428580|3.751904|4.891993|5.468509|8.828546|17.555461|8.858370|5.509879|0.140620|27.277046|3.359874|3.772289|0.028873|0.029175|0.027357|0.027975|0.030491|0.029670|0.030500|0.031019|0.028379|0.044291|0.054900|0.052975|0.122723|0.138772|0.214975|0.211354|0.500000|
|1.048461|1.106230|1.083362|1.085443|1.207740|1.675214|1.832351|1.418446|9.377363|2.151799|1.694230|2.874906|1.952218|15.152522|2.631999|3.700686|3.298177|5.768417|4.118766|5.775005|6.731115|8.834600|17.506065|8.833672|6.829220|0.202871|29.949831|3.616153|3.965900|0.029263|0.029300|0.027578|0.028387|0.031018|0.030309|0.030410|0.031083|0.028437|0.045113|0.055461|0.055215|0.138237|0.197637|0.173561|0.214400|0.303565|0.500000|
|1.159864|1.238479|1.203527|1.229583|1.360934|1.873923|2.062302|1.622785|10.767698|2.492393|2.010854|3.432462|2.355252|19.153997|3.429606|4.611477|4.015860|6.456697|5.416005|6.831553|5.648398|6.798568|8.816165|17.546313|8.854687|0.174114|45.833132|5.212231|5.483969|0.032074|0.032513|0.030413|0.031408|0.034703|0.033344|0.034606|0.035532|0.032016|0.051717|0.067981|0.064243|0.127421|0.130612|0.200226|0.139388|0.214019|0.173278|0.500000|
|1.080648|1.152107|1.130172|1.141345|1.255946|1.722047|1.879015|1.474847|9.896577|2.240016|1.801728|3.109908|2.072012|16.893055|2.922983|3.867945|3.282812|5.342049|4.339775|5.538310|4.794957|5.481356|8.783437|17.566343|8.830633|0.215331|44.506982|4.382071|4.728039|0.029954|0.030140|0.028463|0.029611|0.032622|0.031395|0.031933|0.032978|0.029875|0.046233|0.058500|0.057180|0.106299|0.125294|0.139343|0.122952|0.212118|0.213583|0.303030|0.500000|
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