Version2.0
2020-07-20T06:07:51Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
02-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccccc1NC(=O)C2=C(Nc3nc(nn3[C@H]2c4ccc(cc4)Cl)SCc5ccccc5F)C C40902621
RHF
6-31G(d)
(6D,7F)
Cc1ccccc1NC(=O)C2=C(Nc3nc(nn3[C@H]2c4ccc(cc4)Cl)SCc5ccccc5F)C
C01[X(C27H23Cl1F1N5O1S1)]
171
C1
594
Clc1ccc(cc1)[C@H]1C(=C(C)Nc2n1nc(n2)SCc1ccccc1F)C(=O)Nc1ccccc1C
Clc1ccc(cc1)[C@H]1C(=C(C)Nc2n1nc(n2)SCc1ccccc1F)C(=O)Nc1ccccc1C
CC1=C([C@@H](n2nc(SCc3ccccc3F)nc2N1)c4ccc(Cl)cc4)C(=O)Nc5ccccc5C
InChIKey=IANIMFDGAQXZIF-DEOSSOPVSA-N
InChI=1S/C27H23ClFN5OS/c1-16-7-3-6-10-22(16)31-25(35)23-17(2)30-26-32-27(36-15-19-8-4-5-9-21(19)29)33-34(26)24(23)18-11-13-20(28)14-12-18/h3-14,24H,15H2,1-2H3,(H,31,35)(H,30,32,33)/t24-/m0/s1
InChI=1/C27H23ClFN5OS/c1-16-7-3-6-10-22(16)31-25(35)23-17(2)30-26-32-27(36-15-19-8-4-5-9-21(19)29)33-34(26)24(23)18-11-13-20(28)14-12-18/h3-14,24H,15H2,1-2H3,(H,31,35)(H,30,32,33)/t24-/m0/s1/f/h30-31H
Cc1ccccc1NC(=O)C2=C(Nc3nc(nn3[C@H]2c4ccc(cc4)Cl)SCc5ccccc5F)C
C01[X(C27H23Cl1F1N5O1S1)]
171
C01
594
Clc1ccc(cc1)[C@H]1C(=C(C)Nc2n1nc(n2)SCc1ccccc1F)C(=O)Nc1ccccc1C
Cl[C]1[CH][CH][C]([CH][CH]1)[C@H]1C(=C(C)N[C]2[N@@]1[N][C]([N]2)SC[C]1[CH][CH][CH][CH][C]1F)C(=O)N[C]1[CH][CH][CH][CH][C]1C
C[C]1[CH][CH][CH][CH][C]1NC(=O)C2=C(C)N[C]3[N][C]([N]N3[C@H]2[C]4[CH][CH][C](Cl)[CH][CH]4)SC[C]5[CH][CH][CH][CH][C]5F
InChIKey=IANIMFDGAQXZIF-DEOSSOPVSA-N
InChI=1S/C27H23ClFN5OS/c1-16-7-3-6-10-22(16)31-25(35)23-17(2)30-26-32-27(36-15-19-8-4-5-9-21(19)29)33-34(26)24(23)18-11-13-20(28)14-12-18/h3-14,24H,15H2,1-2H3,(H,31,35)(H,30,32,33)/t24-/m0/s1
InChI=1/C27H23ClFN5OS/c1-16-7-3-6-10-22(16)31-25(35)23-17(2)30-26-32-27(36-15-19-8-4-5-9-21(19)29)33-34(26)24(23)18-11-13-20(28)14-12-18/h3-14,24H,15H2,1-2H3,(H,31,35)(H,30,32,33)/t24-/m0/s1/f/h30-31H
3932.7767673738
-2339.3881835
1-A
28749.5682
135
459
594
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11.40855
1.1781 -4.9672 4.3585
6.7125
|XX|YY|ZZ|XY|XZ|YZ|
-193.2318 -221.1489 -220.9173 3.1022 10.2824 -3.9117
|XX|YY|ZZ|XY|XZ|YZ|
18.5342 -9.3829 -9.1513 3.1022 10.2824 -3.9117
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-234.7487 -87.5027 27.3656 -30.4470 -15.1615 -18.0605 11.1445 6.6449 20.3117 -23.8753
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-27124.3741 -5607.1215 -1482.8097 -157.8676 291.3632 -154.0054 -15.4078 -74.2938 -16.6463 -6360.2284 -5667.6115 -1094.4508 340.9060 -74.1517 71.7106
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519.12959
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
8.0964 11.7847 16.3297 18.8513 26.9007 28.9573 33.6226 46.4818 50.3103 59.0776 73.4743 80.8826 105.0135 128.8409 135.6030 140.4568 155.5622 176.0032 185.9483 200.3491 204.5456 217.6548 239.7216 257.5654 273.2650 293.7971 316.9232 324.6723 326.5909 343.5347 350.9094 363.6774 397.9338 403.8870 426.3994 448.7066 457.5900 473.0898 479.9315 494.3306 499.8417 505.7633 522.5076 557.8228 571.5112 579.7139 581.9379 596.0155 600.3902 603.0541 627.8260 646.1634 665.5238 677.5413 693.7010 731.6428 762.0552 774.1738 777.6335 794.8426 801.9358 827.2017 834.9322 840.8533 849.8928 851.2701 872.6795 874.1311 885.6249 905.4403 917.5396 920.5699 933.5856 943.8389 956.8880 981.1131 981.4692 992.1730 1007.1514 1071.6532 1077.6807 1088.1743 1091.1938 1101.2061 1104.4764 1105.0631 1112.5976 1113.0241 1115.1007 1136.4811 1152.8070 1166.6283 1169.7702 1179.3394 1186.9356 1194.4738 1195.8647 1207.0446 1211.9346 1217.6482 1244.2916 1271.8327 1275.0334 1301.5794 1305.9308 1307.6889 1308.1744 1326.3848 1334.8377 1350.5586 1356.4198 1376.5492 1387.6010 1389.2682 1413.1604 1426.6136 1433.8104 1439.2762 1443.9815 1448.5638 1477.4361 1508.1172 1552.7664 1569.8626 1574.0099 1586.9926 1617.0155 1622.7865 1630.9450 1632.9832 1635.2243 1636.1793 1637.9557 1655.8949 1663.7422 1673.7470 1675.3342 1709.7822 1762.5979 1776.9903 1783.8843 1791.4219 1792.4748 1807.5804 1816.5967 1819.9330 1886.4105 1949.1433 3184.0193 3209.5748 3246.4727 3260.5152 3278.4418 3288.5803 3293.2805 3354.9143 3356.9191 3358.8294 3363.3424 3370.0607 3373.9327 3374.7082 3382.2721 3386.8913 3389.9389 3401.8489 3402.1694 3405.5330 3430.1730 3887.0355 3898.2940
7.9306 6.1531 4.1564 8.1051 6.0228 5.3022 4.4862 6.0666 7.4339 6.6273 7.3660 5.1761 5.9364 4.7122 5.3717 5.5484 2.8559 9.9162 1.5213 1.2773 2.7060 5.7797 5.0618 6.0398 6.9978 5.1571 3.6969 4.3450 6.3046 4.4406 4.2950 4.9012 2.5451 2.8355 5.1535 3.2465 2.9635 3.4911 4.0760 3.2552 5.6093 7.0883 3.8321 4.1746 3.9168 4.0111 5.0400 1.3154 3.6690 4.3754 5.6087 5.4840 5.1194 5.4124 6.9806 6.1193 7.4865 4.8852 8.5273 3.2628 3.9515 5.0936 4.8677 11.3095 1.8137 1.3769 2.1519 5.0047 4.7145 5.4421 4.3829 4.4656 2.5529 1.3064 2.5175 1.4553 1.4215 1.6457 3.9178 1.3831 1.3695 1.4159 1.6445 1.3886 2.1878 5.9578 3.3489 1.3118 1.3192 2.1312 2.3190 1.6966 1.5122 3.4015 2.9810 2.6578 1.9361 2.9230 2.3948 2.6790 1.6950 1.1068 3.1554 2.2324 2.5195 1.6847 1.5586 2.7398 1.6930 1.5701 2.9234 3.1928 3.2929 3.3720 2.5244 1.3791 1.5282 1.5327 1.6205 3.1627 2.4112 1.8395 2.1672 1.2500 1.4623 1.9748 2.0239 1.9495 1.4004 1.0899 1.1503 1.1698 1.0793 3.4699 1.5331 2.2845 2.7074 2.1234 8.3501 6.2859 5.1474 4.9996 6.1802 5.3568 5.1925 6.3732 7.7622 9.5490 1.0497 1.0433 1.0910 1.1023 1.0863 1.0619 1.1002 1.1066 1.0879 1.0968 1.0885 1.0920 1.0902 1.0918 1.0910 1.0975 1.0959 1.0955 1.0971 1.0958 1.0943 1.0794 1.0779
0.0003 0.0005 0.0007 0.0017 0.0026 0.0026 0.0030 0.0077 0.0111 0.0136 0.0234 0.0200 0.0386 0.0461 0.0582 0.0645 0.0407 0.1810 0.0310 0.0302 0.0667 0.1613 0.1714 0.2361 0.3079 0.2623 0.2188 0.2699 0.3962 0.3088 0.3116 0.3819 0.2375 0.2725 0.5521 0.3851 0.3656 0.4604 0.5531 0.4687 0.8257 1.0683 0.6164 0.7653 0.7538 0.7942 1.0056 0.2753 0.7792 0.9375 1.3025 1.3491 1.3360 1.4639 1.9792 1.9300 2.5615 1.7251 3.0382 1.2145 1.4972 2.0535 1.9993 4.7112 0.7719 0.5879 0.9656 2.2531 2.1786 2.6287 2.1740 2.2297 1.3110 0.6857 1.3581 0.8254 0.8068 0.9545 2.3414 0.9358 0.9371 0.9879 1.1537 0.9921 1.5724 4.2866 2.4425 0.9575 0.9664 1.6218 1.8158 1.3605 1.2192 2.7874 2.4744 2.2342 1.6314 2.5091 2.0724 2.3403 1.5462 1.0548 3.0224 2.2282 2.5316 1.6974 1.5715 2.8399 1.7773 1.6874 3.1691 3.5645 3.7356 3.8345 2.9702 1.6537 1.8510 1.8706 1.9908 3.9101 3.1010 2.4650 3.0786 1.8150 2.1345 2.9304 3.1179 3.0248 2.1947 1.7124 1.8122 1.8452 1.7060 5.6057 2.5003 3.7706 4.4772 3.6574 15.2845 11.6947 9.6511 9.4533 11.6993 10.3121 10.0958 12.4371 16.2744 21.3744 6.2701 6.3320 6.7746 6.9045 6.8789 6.7666 7.0301 7.3382 7.2232 7.2907 7.2550 7.3072 7.3117 7.3257 7.3535 7.4176 7.4199 7.4697 7.4821 7.4878 7.5863 9.6088 9.6514
0.2937 0.2993 0.3908 0.1844 0.3215 0.7698 0.1781 2.6669 0.1198 1.7632 3.4079 0.0846 0.4267 1.4211 2.8120 0.7921 1.2948 1.7413 0.1117 0.9464 1.5328 0.0460 5.9934 7.8480 2.6069 1.5585 6.5945 3.3234 3.6767 0.1158 0.4453 3.4369 23.4234 52.3272 14.1939 25.3596 0.1315 4.0822 17.3301 4.6022 8.1906 5.2106 2.9181 4.7890 7.6871 11.4418 8.1766 85.3250 14.6940 1.0615 10.6449 3.7389 3.7365 2.9966 0.2535 26.5114 5.8890 3.8366 3.5346 2.1224 4.6226 4.9977 8.1988 22.7844 36.7856 92.2288 19.2287 37.4525 22.0968 7.0287 45.1289 14.9326 52.8261 5.6388 16.3725 2.4474 5.8948 3.9012 10.7204 1.5019 2.9735 0.8909 1.9719 1.1144 8.7992 9.4079 28.6586 0.0446 0.0970 3.6799 2.8361 5.2795 1.3798 15.8336 3.3041 12.5866 10.9363 62.6956 4.6501 10.5766 8.8165 1.1520 3.8609 3.8065 19.1375 7.2041 6.0768 21.6737 6.9080 3.1298 125.1128 1.1912 21.0656 55.5512 272.6315 12.5777 88.2174 46.1558 172.9693 66.6362 109.6421 36.3007 15.3633 2.9475 9.6937 51.9981 75.9730 23.5464 94.6657 23.5385 15.1938 8.3884 14.9826 19.0589 6.6592 55.8978 73.4338 553.0082 85.7911 44.7828 835.6426 15.1029 22.7513 14.2765 0.9044 12.2191 119.7276 292.2846 35.8405 28.4700 20.5800 16.3979 5.8526 10.7596 21.0623 1.0775 3.9177 6.8797 2.1227 21.9484 9.2043 12.9921 2.8929 38.9860 24.6720 4.7305 11.5332 2.8664 2.1319 110.1590 26.0345
1.1429 2.0970 2.8328 1.6606 3.5839 3.4108 5.0468 5.0848 3.1747 3.9313 1.5148 1.1413 2.1293 1.4331 1.7582 0.4134 1.7980 0.1972 0.7263 0.1436 0.7575 3.4767 1.6907 2.1883 0.5657 2.1278 0.9085 1.3753 3.9796 0.5241 1.4132 1.8133 1.7600 3.1980 5.0570 1.5983 0.1223 0.2289 0.7118 0.1078 4.2409 4.9307 0.3807 2.6523 1.3050 1.9489 1.4404 5.0703 2.2408 2.2469 7.3204 3.3652 2.8783 1.6463 8.0123 8.8108 2.2182 24.2450 1.4993 0.7363 1.0228 8.5939 12.3670 1.7754 8.8172 3.4558 17.2442 11.4371 13.4615 2.5398 15.3701 3.3215 2.7350 2.1903 2.2359 3.5321 3.2455 3.0622 3.9864 0.8333 0.7002 1.5635 1.7554 0.2401 20.8119 9.0770 0.5362 0.2129 0.3342 22.2163 19.6665 2.0852 0.8513 3.4408 3.2798 1.5048 2.4945 11.4758 4.6210 9.4767 8.2756 11.4604 4.9122 0.5669 2.7791 5.2016 4.3289 4.9808 1.5098 6.0494 23.8009 15.5621 6.9981 31.3657 29.0741 12.0736 43.5776 8.6050 11.6816 5.7487 7.9226 1.0989 11.6668 6.5696 7.4360 1.9574 2.1143 4.2025 10.4362 25.8794 18.0837 14.7469 8.7901 7.9302 4.7815 0.1697 5.3596 15.3696 13.8866 8.1902 49.0865 36.8006 6.5417 47.4692 33.2881 75.4376 76.5150 51.7587 103.9249 172.7093 82.8856 95.2690 46.7491 55.0676 59.7966 31.2963 55.7893 58.9258 47.3471 97.4610 35.0168 83.1695 38.4797 233.1752 126.1847 62.1525 223.0415 133.4331 65.2106 84.8975 29.1345
0.7452 0.7500 0.7392 0.7426 0.7459 0.7480 0.7490 0.7442 0.7377 0.7449 0.6875 0.5960 0.5130 0.7409 0.5058 0.6170 0.3283 0.4372 0.7499 0.7343 0.4847 0.7483 0.6771 0.2231 0.7458 0.6264 0.5981 0.5821 0.6972 0.7498 0.6361 0.4162 0.1694 0.4476 0.2808 0.6048 0.3855 0.7393 0.4516 0.6915 0.3744 0.7239 0.6477 0.7375 0.3545 0.6414 0.4969 0.1912 0.3194 0.0899 0.6405 0.7074 0.6265 0.7363 0.6549 0.1103 0.3080 0.1811 0.1953 0.3642 0.6912 0.4604 0.5404 0.3247 0.2974 0.1037 0.1523 0.0679 0.1267 0.2762 0.2075 0.4230 0.0718 0.7265 0.0594 0.5833 0.7292 0.2873 0.1756 0.6286 0.6409 0.7491 0.2044 0.6830 0.1896 0.1851 0.1938 0.4795 0.5671 0.1043 0.1343 0.7396 0.7496 0.6475 0.1661 0.3360 0.6629 0.0895 0.6300 0.7446 0.6751 0.7479 0.3200 0.4772 0.1307 0.0808 0.5415 0.1023 0.3333 0.4948 0.3802 0.1245 0.7473 0.2039 0.3709 0.5833 0.4128 0.5479 0.3401 0.7450 0.5618 0.3422 0.1613 0.4894 0.6861 0.2347 0.0649 0.6127 0.7217 0.6594 0.6577 0.7433 0.6910 0.4316 0.6197 0.7025 0.4343 0.3815 0.5085 0.7308 0.4115 0.4523 0.6835 0.5221 0.6912 0.5039 0.2150 0.1667 0.0505 0.0750 0.4480 0.7147 0.1493 0.0646 0.6923 0.6204 0.5902 0.6018 0.6842 0.7282 0.4834 0.7419 0.5731 0.1662 0.2922 0.2415 0.1462 0.1873 0.1874 0.2007 0.1107
0.8540 0.8571 0.8501 0.8523 0.8544 0.8558 0.8565 0.8534 0.8491 0.8538 0.8148 0.7469 0.6781 0.8512 0.6718 0.7631 0.4943 0.6084 0.8571 0.8468 0.6529 0.8560 0.8075 0.3648 0.8544 0.7703 0.7485 0.7359 0.8216 0.8570 0.7776 0.5878 0.2897 0.6184 0.4385 0.7538 0.5565 0.8501 0.6222 0.8176 0.5448 0.8398 0.7862 0.8489 0.5234 0.7815 0.6639 0.3210 0.4841 0.1650 0.7809 0.8286 0.7704 0.8481 0.7914 0.1987 0.4709 0.3066 0.3267 0.5339 0.8174 0.6305 0.7016 0.4902 0.4584 0.1879 0.2643 0.1272 0.2250 0.4329 0.3437 0.5945 0.1339 0.8416 0.1121 0.7368 0.8434 0.4463 0.2987 0.7719 0.7812 0.8566 0.3394 0.8117 0.3188 0.3124 0.3247 0.6482 0.7238 0.1889 0.2368 0.8503 0.8569 0.7861 0.2849 0.5030 0.7973 0.1642 0.7730 0.8536 0.8061 0.8558 0.4849 0.6461 0.2312 0.1496 0.7025 0.1855 0.5000 0.6620 0.5510 0.2215 0.8554 0.3387 0.5412 0.7368 0.5843 0.7079 0.5076 0.8539 0.7194 0.5099 0.2777 0.6572 0.8138 0.3802 0.1218 0.7598 0.8384 0.7947 0.7935 0.8528 0.8173 0.6030 0.7652 0.8252 0.6056 0.5523 0.6742 0.8445 0.5830 0.6229 0.8120 0.6860 0.8174 0.6701 0.3539 0.2858 0.0962 0.1395 0.6188 0.8336 0.2598 0.1214 0.8182 0.7657 0.7423 0.7514 0.8125 0.8427 0.6518 0.8518 0.7286 0.2851 0.4523 0.3890 0.2551 0.3155 0.3156 0.3343 0.1993
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59
6 6 6 6 6 6 6 7 6 8 6 6 7 6 7 6 7 7 6 1 6 6 6 6 6 6 17 16 6 6 6 6 6 6 6 9 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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 1.00783 1.00783 1.00783 1.00783
9362.4653 45954.2357 51810.7333
0.99999 -0.00219 0.00390 0.00221 0.99998 -0.00533 -0.00389 0.00534 0.99998
1
0.00925 0.00188 0.00167
0.19276 0.03927 0.03483
11.65 16.96 23.49 27.12 38.70 41.66 48.38 66.88 72.39 85.00 105.71 116.37 151.09 185.37 195.10 202.09 223.82 253.23 267.54 288.26 294.30 313.16 344.91 370.58 393.17 422.71 455.98 467.13 469.89 494.27 504.88 523.25 572.54 581.10 613.49 645.59 658.37 680.67 690.51 711.23 719.16 727.68 751.77 802.58 822.28 834.08 837.28 857.53 863.83 867.66 903.30 929.69 957.54 974.83 998.08 1052.67 1096.43 1113.86 1118.84 1143.60 1153.81 1190.16 1201.28 1209.80 1222.81 1224.79 1255.59 1257.68 1274.22 1302.73 1320.13 1324.49 1343.22 1357.97 1376.75 1411.60 1412.12 1427.52 1449.07 1541.87 1550.54 1565.64 1569.98 1584.39 1589.10 1589.94 1600.78 1601.39 1604.38 1635.14 1658.63 1678.52 1683.04 1696.81 1707.74 1718.58 1720.58 1736.67 1743.70 1751.92 1790.26 1829.88 1834.49 1872.68 1878.94 1881.47 1882.17 1908.37 1920.53 1943.15 1951.59 1980.55 1996.45 1998.85 2033.22 2052.58 2062.93 2070.80 2077.57 2084.16 2125.70 2169.84 2234.08 2258.68 2264.65 2283.33 2326.52 2334.83 2346.57 2349.50 2352.72 2354.10 2356.65 2382.46 2393.75 2408.15 2410.43 2460.00 2535.99 2556.69 2566.61 2577.46 2578.97 2600.70 2613.68 2618.48 2714.12 2804.38 4581.09 4617.86 4670.95 4691.15 4716.95 4731.53 4738.30 4826.97 4829.86 4832.61 4839.10 4848.77 4854.34 4855.45 4866.34 4872.98 4877.37 4894.50 4894.96 4899.80 4935.25 5592.58 5608.78
0.489832
0.520109
0.521053
0.420805
-2338.898351
-2338.868075
-2338.867131
-2338.967378
3.362301D-04
MUNgauss
RevisionA2.0
retrievium
20-Jul-2020
DUDE Cc1ccccc1NC(=O)C2=C(Nc3nc(nn3[C@H]2c4ccc(cc4)Cl)SCc5ccccc5F)C C40902621
RHF
6-31G(d)
(6D,10F)
C1
519.129588
|X|Y|Z|
64.130673 33.900724 153.256605
69.326295
31
|36.858105|
|12.596173|36.858105|
|7.568944|13.721013|36.858105|
|5.011896|7.872322|13.765214|36.858105|
|4.426799|6.825142|7.972216|13.773671|36.858105|
|4.994874|7.874855|6.904839|7.943945|13.770315|36.858105|
|7.501749|13.636328|7.972498|6.869829|7.937237|13.726979|36.858105|
|6.647206|7.873838|5.175984|4.546214|5.145125|7.807736|13.436165|53.358707|
|4.692893|5.247562|3.957550|3.709937|4.331190|6.257053|7.678507|19.068064|36.858105|
|3.952931|4.616446|3.737915|3.700716|4.514043|6.441732|6.611591|11.461236|15.886647|73.516695|
|3.976593|4.005457|3.144958|2.915982|3.249518|4.234386|5.029415|10.704248|12.674469|14.420419|36.858105|
|3.594173|3.549709|2.850916|2.650213|2.919079|3.689743|4.285854|8.481632|7.598433|9.889258|14.290457|36.858105|
|2.992767|2.875892|2.389618|2.228626|2.406762|2.907884|3.289591|5.914437|5.038056|7.351680|8.043505|13.660950|53.358707|
|2.723619|2.608786|2.199664|2.060682|2.214698|2.634387|2.941044|5.113811|4.489772|6.943497|6.930206|8.004264|19.053185|36.858105|
|2.323750|2.220896|1.916015|1.806720|1.924809|2.234606|2.449409|4.070215|3.446779|5.558956|4.713452|5.264989|10.838192|14.626372|53.358707|
|2.232766|2.139645|1.859800|1.758988|1.870193|2.154943|2.346803|3.833748|3.286195|5.473446|4.321580|4.349751|7.616145|9.242102|19.071078|36.858105|
|2.460574|2.368653|2.039235|1.924640|2.055989|2.394097|2.623966|4.336393|3.847759|6.473056|5.128960|4.685845|7.468989|8.736158|11.551601|14.745786|53.358707|
|2.871802|2.767096|2.320850|2.173337|2.343523|2.805437|3.142373|5.483566|5.081885|8.057399|7.926285|7.002417|11.155574|14.440629|11.938797|9.216554|19.026334|53.358707|
|3.436486|3.375348|2.753206|2.564722|2.801738|3.465951|3.972675|7.286396|7.573554|11.646889|12.474173|7.556831|8.988643|7.681147|7.260137|5.492827|10.465554|17.930561|36.858105|
|3.113836|3.178054|2.658218|2.540046|2.825630|3.478626|3.796145|6.585721|7.079769|12.985692|8.936276|5.944654|7.122563|6.029485|6.292747|4.979306|9.501943|12.614643|17.616175|0.500000|
|3.858414|3.602523|2.917443|2.639483|2.786223|3.358974|3.993447|6.954246|6.208771|9.667933|7.532971|5.330716|6.557807|5.397247|5.779301|4.546377|8.362817|10.510763|12.491025|0.248478|36.858105|
|3.797475|3.668241|3.046182|2.783283|2.927736|3.460657|4.008404|6.398770|5.543602|9.677413|5.529656|4.077149|4.956043|3.961119|4.521016|3.615319|6.399623|7.131233|7.563242|0.204778|13.751350|36.858105|
|3.815629|3.546224|3.026501|2.715516|2.748976|3.113111|3.610440|5.386715|4.224366|7.320624|4.113753|3.287704|4.095474|3.217861|3.826029|3.043182|5.097600|5.405252|5.007919|0.133430|7.898121|13.732142|36.858105|
|3.900819|3.381920|2.882014|2.525528|2.497397|2.794337|3.303674|4.958541|3.707281|6.127496|3.777472|3.170211|4.056216|3.170943|3.824776|3.005676|4.870738|5.135009|4.434449|0.111464|6.873503|7.983317|13.809045|36.858105|
|3.963147|3.324407|2.768531|2.412924|2.403169|2.733455|3.287068|5.187787|3.873496|6.103930|4.247882|3.651852|4.792967|3.769619|4.493474|3.475437|5.576577|6.033566|4.993507|0.116737|7.901310|6.881545|7.918827|13.750960|36.858105|
|3.947617|3.429471|2.787711|2.463660|2.523449|2.963943|3.584086|6.078531|4.817747|7.291249|5.861178|4.833267|6.351051|5.139065|5.737399|4.396961|7.404121|8.759688|7.494096|0.155986|13.703335|7.971193|6.879356|7.981282|13.788398|36.858105|
|3.400532|2.940322|2.635736|2.313321|2.225387|2.393026|2.757297|3.923457|2.840653|4.792497|2.831031|2.487455|3.226346|2.483949|3.097816|2.414382|3.743017|3.840798|3.154205|0.081898|4.219029|4.769359|7.038595|10.924742|7.035603|4.773336|448.794386|
|1.873732|1.798815|1.597925|1.521975|1.604494|1.807538|1.937673|3.052009|2.538442|4.337496|3.097084|3.110419|5.112630|5.048893|9.414298|10.823803|9.730989|6.869115|3.733348|0.099476|3.373922|2.897380|2.565531|2.558830|2.867616|3.346136|17.305309|388.023441|
|1.739199|1.667275|1.489046|1.420054|1.492875|1.672324|1.787131|2.799443|2.276708|3.844827|2.756897|2.918136|4.939675|4.522871|8.878950|6.902299|6.472241|5.467030|3.081486|0.080978|2.769732|2.387024|2.148471|2.173153|2.448645|2.813637|15.048849|74.074941|36.858105|
|1.538616|1.478321|1.336624|1.280073|1.338911|1.481050|1.569827|2.413274|1.937755|3.311416|2.271239|2.370886|3.838798|3.336110|5.860400|4.628806|4.913927|4.209458|2.512721|0.067210|2.324311|2.064664|1.897540|1.923081|2.126990|2.365706|13.654282|49.739895|12.636353|36.858105|
|1.422822|1.382131|1.259091|1.215954|1.276696|1.405409|1.472442|2.242745|1.805233|3.127133|2.080622|2.157762|3.414210|2.907402|4.894344|3.861605|4.304923|3.730254|2.284477|0.062403|2.099705|1.900028|1.746016|1.746412|1.896800|2.095530|12.490661|38.838305|7.522153|13.698226|36.858105|
|1.296730|1.260072|1.156924|1.119488|1.170154|1.277056|1.332877|2.007087|1.599568|2.782637|1.811430|1.867108|2.894098|2.407939|3.899376|3.054083|3.557473|3.132542|1.972872|0.054106|1.845460|1.695636|1.579904|1.584754|1.704516|1.849715|11.520532|28.933435|5.001414|7.872567|13.764390|36.858105|
|1.264472|1.219866|1.121983|1.081065|1.122499|1.220177|1.279450|1.919475|1.514831|2.621814|1.708373|1.758778|2.715505|2.241541|3.591968|2.800252|3.298743|2.923650|1.856697|0.050477|1.768577|1.628029|1.535794|1.558169|1.680006|1.800075|11.451301|26.056015|4.425702|6.811071|7.950177|13.743635|36.858105|
|1.341574|1.282453|1.174080|1.123746|1.162306|1.266606|1.339529|2.019422|1.587495|2.722414|1.805343|1.864365|2.907802|2.414861|3.914570|3.046451|3.541101|3.130158|1.968802|0.052808|1.892914|1.725012|1.633358|1.677296|1.830753|1.959065|12.313142|28.622229|5.007333|7.851379|6.885773|7.938736|13.766413|36.858105|
|1.481459|1.411065|1.280690|1.221072|1.266382|1.391383|1.480939|2.259172|1.787753|3.042902|2.071045|2.152957|3.435445|2.918922|4.923937|3.847465|4.276954|3.725928|2.277918|0.060455|2.169132|1.940880|1.817802|1.870614|2.072600|2.255915|13.503269|38.159996|7.561496|13.769807|8.051615|6.948729|8.014504|13.822444|36.858105|
|1.573275|1.480373|1.337383|1.264761|1.304152|1.434786|1.542917|2.362813|1.854035|3.119252|2.161115|2.253565|3.620100|3.069621|5.153379|3.962478|4.419410|3.894703|2.375442|0.061899|2.301356|2.036113|1.921809|2.012819|2.268949|2.457737|14.538784|36.712308|6.781414|8.149739|5.314353|4.677152|5.315599|8.191689|14.306553|97.533100|
|3.571368|3.619246|2.943248|2.760873|3.055597|3.845802|4.375409|8.159301|6.176355|8.446267|7.493312|12.650670|10.752496|5.177026|5.421228|3.326025|4.682928|6.159060|4.819197|0.116760|3.883707|3.229999|2.742713|2.671885|3.000440|3.671909|17.596197|18.228131|2.506073|2.093630|1.931038|1.695163|1.602940|1.688775|1.921102|4.506219|36.858105|
|17.549289|8.809554|5.825535|4.268661|3.960901|4.590158|6.730550|9.255160|5.105960|7.549827|4.425640|3.834727|4.369856|2.986140|3.436547|2.457036|3.753341|4.399468|3.964732|0.097924|4.755342|4.696215|4.807510|5.006325|5.074125|4.951170|33.090089|14.512728|1.863701|1.639774|1.507951|1.369302|1.335791|1.422574|1.578579|3.786912|3.590592|0.500000|
|17.496949|8.778248|5.938066|4.303111|3.944835|4.515414|6.524444|8.825030|4.556554|6.613096|4.065133|3.870515|4.384535|2.848673|3.297857|2.280594|3.364665|3.970332|3.398716|0.083969|3.690383|3.455119|3.387227|3.535675|3.785544|3.883003|24.683544|13.536525|1.793316|1.579239|1.454030|1.322152|1.290363|1.373280|1.521450|3.650737|3.991448|0.301365|0.500000|
|17.598680|8.875353|7.322221|4.782696|3.983625|4.174332|5.563742|6.598929|3.728510|5.835430|3.260510|2.998998|3.518620|2.390754|2.837265|2.018433|3.001765|3.417952|2.927222|0.074754|3.309648|3.330479|3.488646|3.646412|3.618539|3.447052|27.254382|12.283102|1.609783|1.439286|1.333846|1.224090|1.199585|1.272703|1.396196|3.339549|2.992557|0.302274|0.303234|0.500000|
|7.065710|8.952510|17.708485|8.940987|5.664534|4.967810|5.663202|5.707008|3.330038|5.581235|2.771443|2.549885|2.979124|2.030607|2.436859|1.742571|2.583199|2.902375|2.482133|0.066237|2.671261|2.788445|2.852680|2.786474|2.667243|2.618162|21.201863|10.763844|1.415744|1.278576|1.203140|1.110532|1.082279|1.134627|1.233238|2.906686|2.621399|0.150987|0.155995|0.227249|0.500000|
|4.094835|5.620977|8.919575|17.720319|8.903762|5.644651|4.950615|4.924583|3.076232|5.514981|2.505588|2.306961|2.695474|1.846253|2.231938|1.602330|2.370521|2.639505|2.248550|0.062175|2.317495|2.452071|2.427527|2.274830|2.163364|2.183669|17.137071|9.985220|1.315166|1.194428|1.138750|1.053823|1.019611|1.057541|1.143139|2.659180|2.402418|0.098913|0.100023|0.113987|0.215767|0.500000|
|3.541962|4.927329|5.655790|8.908605|17.719674|8.949066|5.651630|5.678989|3.750041|7.189819|2.906485|2.642614|3.015669|2.054538|2.457270|1.759835|2.619162|2.949219|2.549910|0.072581|2.500530|2.633725|2.470115|2.237978|2.150510|2.258883|16.171230|10.845312|1.422989|1.283263|1.231903|1.132482|1.083900|1.116722|1.211710|2.791778|2.771237|0.090251|0.089902|0.090650|0.124321|0.214035|0.500000|
|4.079682|5.626835|4.974090|5.653231|8.924845|17.788036|8.936411|9.745689|6.763961|13.695268|4.502902|3.910892|4.154763|2.764346|3.179329|2.249241|3.404809|4.007738|3.641515|0.104365|3.362353|3.428211|2.990292|2.653681|2.616074|2.897971|18.066235|13.349963|1.734991|1.531364|1.460540|1.322278|1.255148|1.297032|1.426854|3.288597|4.072243|0.108448|0.106278|0.096046|0.107870|0.124150|0.215790|0.500000|
|7.596279|7.367676|4.825835|4.049446|4.297352|5.815474|9.240276|26.106744|9.525643|10.940899|7.665072|6.676738|6.394236|3.950552|4.256282|2.895561|4.394811|5.605103|5.244957|0.124409|5.187225|4.509072|3.905532|3.788277|4.152672|4.903518|24.007826|16.302122|2.123027|1.822008|1.676708|1.498937|1.441206|1.527540|1.715984|4.079265|6.469997|0.218275|0.230777|0.147656|0.113817|0.091855|0.098670|0.147237|0.500000|
|2.712735|2.616463|2.213466|2.079058|2.237268|2.658305|2.952862|5.104574|4.165741|6.275588|5.853297|9.163664|26.074711|9.453310|9.899394|4.940794|6.188280|8.124113|4.930498|0.116058|3.855211|3.059870|2.605175|2.601497|3.033498|3.820223|17.114952|25.232919|3.658928|2.852537|2.543189|2.154633|2.018371|2.157567|2.547104|6.014786|7.522225|0.079149|0.081942|0.066030|0.056704|0.051760|0.057718|0.077529|0.112337|0.500000|
|3.474344|3.550462|3.012558|2.842705|3.071344|3.644417|4.022247|6.245874|5.703959|11.167427|5.316263|3.894077|4.668615|3.707208|4.264640|3.415809|6.012515|6.612113|7.036866|0.226391|8.923312|17.726011|8.945898|5.674734|4.957145|5.657666|31.623723|19.734664|2.290237|1.993414|1.861810|1.664109|1.584880|1.660794|1.857091|4.320436|3.138959|0.114191|0.087609|0.085017|0.075556|0.069638|0.077806|0.102974|0.116169|0.080960|0.500000|
|3.495710|3.355572|2.974169|2.713848|2.729405|3.007862|3.376321|4.794371|3.713834|6.707491|3.489095|2.848802|3.551428|2.765618|3.348797|2.661456|4.365253|4.536153|4.087909|0.114094|5.628376|8.892513|17.750482|8.933041|5.640855|4.957891|53.749892|16.419034|1.949833|1.747451|1.625897|1.484140|1.443342|1.524186|1.678126|3.959841|2.445819|0.117792|0.085065|0.091197|0.078445|0.068249|0.068810|0.080015|0.094571|0.063840|0.215362|0.500000|
|3.698349|3.036891|2.573640|2.235879|2.199066|2.461414|2.936379|4.546420|3.306512|5.215335|3.632362|3.290429|4.433150|3.441034|4.227639|3.217364|4.921374|5.221845|4.071100|0.096490|5.626684|4.958838|5.644116|8.918208|17.747239|8.907023|53.817523|19.436172|2.392108|2.098503|1.858295|1.680729|1.674667|1.841342|2.078917|5.198789|2.787298|0.126929|0.100727|0.096609|0.070125|0.056259|0.054909|0.065206|0.102771|0.079843|0.107636|0.124236|0.500000|
|3.673949|3.178921|2.598438|2.306091|2.365888|2.774313|3.330869|5.720964|4.480043|6.651101|5.856073|5.327732|7.547046|6.128463|6.764702|4.920801|7.772610|9.524317|6.931018|0.140995|8.892537|5.655592|4.955579|5.674402|8.976443|17.719250|31.663305|25.743354|3.122345|2.569517|2.235775|1.955944|1.907300|2.097886|2.451429|6.106120|3.978195|0.122496|0.105053|0.089386|0.068049|0.057027|0.059149|0.075917|0.132404|0.124727|0.124150|0.107613|0.215973|0.500000|
|1.733087|1.678391|1.499362|1.438373|1.523123|1.712065|1.816325|2.852640|2.336292|3.957759|2.837390|3.057694|5.230134|4.705873|9.276332|6.526873|6.231078|5.494174|3.102849|0.082364|2.703021|2.332603|2.076175|2.074252|2.319744|2.689115|14.322636|56.346849|17.647459|8.900019|7.060562|4.698913|3.971235|4.213628|5.691556|11.378418|2.648279|0.051235|0.049770|0.044372|0.039413|0.036966|0.040465|0.049740|0.059750|0.110306|0.062940|0.052522|0.062420|0.082513|0.500000|
|1.815420|1.720117|1.529157|1.447209|1.512892|1.696505|1.831710|2.883310|2.315056|3.846234|2.827600|3.046821|5.273422|4.751233|9.427020|6.578248|6.253775|5.526285|3.110788|0.079650|2.834980|2.406834|2.181676|2.244779|2.579017|2.967296|15.547275|56.358900|17.681416|8.874540|5.630011|4.196764|3.974037|4.728504|7.143520|17.413476|2.622950|0.054063|0.052435|0.046671|0.040500|0.037174|0.039848|0.048559|0.061553|0.109823|0.063226|0.054595|0.070992|0.093957|0.302550|0.500000|
|1.441199|1.411308|1.285182|1.247214|1.317966|1.455221|1.515628|2.312830|1.878747|3.276093|2.167005|2.248062|3.550351|3.028215|5.078762|3.995440|4.468404|3.884141|2.375459|0.065654|2.142241|1.941006|1.764442|1.744630|1.885078|2.101788|12.390255|38.595273|6.993786|8.947328|17.709681|8.929450|5.652167|4.958026|5.699424|9.612770|2.009767|0.042357|0.040859|0.037387|0.033965|0.032405|0.035427|0.042293|0.047721|0.073545|0.053352|0.045705|0.050807|0.061972|0.210749|0.142792|0.500000|
|1.230809|1.203280|1.109886|1.079236|1.130159|1.229200|1.274485|1.908238|1.520924|2.664251|1.705494|1.752200|2.682855|2.207953|3.505575|2.733133|3.252313|2.891836|1.847158|0.051134|1.724103|1.599120|1.490678|1.485353|1.583309|1.712823|10.840619|24.887862|4.082679|5.621478|8.924837|17.727765|8.904126|5.645037|4.992037|8.326737|1.603032|0.035981|0.034780|0.032317|0.029582|0.028289|0.030507|0.035438|0.039389|0.055504|0.043924|0.039139|0.043216|0.049916|0.111451|0.096674|0.215543|0.500000|
|1.182722|1.142674|1.056437|1.019864|1.056575|1.142512|1.194233|1.779129|1.396999|2.425495|1.559278|1.600015|2.440937|1.990273|3.126653|2.424797|2.917328|2.613025|1.685078|0.045974|1.616047|1.501403|1.426190|1.446856|1.548668|1.644004|10.738091|21.766483|3.541392|4.920223|5.648461|8.902516|17.723197|8.938571|5.682295|9.626384|1.470348|0.034606|0.033472|0.031294|0.028377|0.026808|0.028403|0.032593|0.037048|0.050378|0.040696|0.037451|0.042978|0.048082|0.090407|0.090495|0.124180|0.214274|0.500000|
|1.303842|1.240801|1.139129|1.087734|1.119378|1.214754|1.287221|1.931054|1.505602|2.576768|1.700337|1.752320|2.709579|2.223887|3.536757|2.732188|3.239187|2.896303|1.845594|0.049329|1.798794|1.647117|1.576279|1.631794|1.779629|1.880088|12.117038|24.622036|4.105289|5.629490|4.961108|5.627306|8.842023|17.741374|8.981511|16.851031|1.596916|0.038369|0.037080|0.034525|0.030705|0.028497|0.029849|0.034393|0.040693|0.055767|0.043867|0.040951|0.050181|0.055845|0.097455|0.112922|0.107652|0.123635|0.212994|0.500000|
|3.650522|3.536605|2.885913|2.651728|2.844143|3.466754|4.034703|7.187816|4.998469|6.965902|5.906642|8.906111|9.582974|4.719264|5.139678|3.129549|4.318673|5.514516|4.181695|0.099986|3.596319|2.991799|2.617018|2.622104|2.994741|3.593452|17.521099|17.473938|2.447679|2.056640|1.880574|1.659585|1.584324|1.681925|1.912125|4.538971|17.538297|0.100640|0.118270|0.085710|0.072724|0.064589|0.071311|0.098113|0.171138|0.199270|0.079088|0.064752|0.079147|0.111004|0.071088|0.072472|0.053785|0.043426|0.040429|0.044461|0.500000|
|2.981657|3.061438|2.584427|2.482491|2.764265|3.384631|3.646792|6.305447|4.958252|7.396427|5.876694|8.949471|9.828364|4.910060|5.385226|3.254787|4.454663|5.660884|4.204525|0.106226|3.355660|2.850225|2.436739|2.363429|2.622450|3.157443|15.822138|18.124721|2.548878|2.131047|1.984769|1.737403|1.629756|1.704213|1.935717|4.487716|17.543310|0.082963|0.090879|0.071315|0.064495|0.060977|0.071387|0.101883|0.132480|0.217120|0.078245|0.061159|0.068215|0.094856|0.076394|0.073471|0.057902|0.045823|0.041500|0.044534|0.301735|0.500000|
|3.943590|4.221334|3.386867|3.207615|3.641784|4.773971|5.406056|10.142649|7.082797|9.568712|6.996182|8.814548|7.742425|4.222771|4.555570|2.922932|4.209159|5.390456|4.488840|0.112795|3.740099|3.238840|2.764700|2.651881|2.899239|3.459838|17.587371|16.416471|2.227249|1.894462|1.765135|1.565068|1.482795|1.553912|1.748843|4.085181|17.681879|0.106959|0.121495|0.090265|0.081740|0.076145|0.090541|0.141834|0.208688|0.147594|0.088886|0.069309|0.074268|0.100055|0.064960|0.064101|0.051040|0.041361|0.038013|0.040972|0.300869|0.301956|0.500000|
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