Version2.1
2020-12-28T13:23:44Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
14-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1cc(ccc1NC(=O)c2c3n(cn2)C[C@@](N(C3=O)C4CC4)(C)C(=O)NC5CCCC5)Cl C64954431
RHF
6-31G(d)
(6D,7F)
Cc1cc(ccc1NC(=O)c2c3n(cn2)C[C@@](N(C3=O)C4CC4)(C)C(=O)NC5CCCC5)Cl
C01[X(C24H28Cl1N5O3)]
177
C1
555
Clc1ccc(c(c1)C)NC(=O)c1ncn2c1C(=O)N([C@](C2)(C)C(=O)NC1CCCC1)C1CC1
Clc1ccc(c(c1)C)NC(=O)c1ncn2c1C(=O)N([C@](C2)(C)C(=O)NC1CCCC1)C1CC1
Cc1cc(Cl)ccc1NC(=O)c2ncn3C[C@](C)(N(C4CC4)C(=O)c23)C(=O)NC5CCCC5
InChIKey=LVXGWARRAODIHA-DEOSSOPVSA-N
InChI=1S/C24H28ClN5O3/c1-14-11-15(25)7-10-18(14)28-21(31)19-20-22(32)30(17-8-9-17)24(2,12-29(20)13-26-19)23(33)27-16-5-3-4-6-16/h7,10-11,13,16-17H,3-6,8-9,12H2,1-2H3,(H,27,33)(H,28,31)/t24-/m0/s1
InChI=1/C24H28ClN5O3/c1-14-11-15(25)7-10-18(14)28-21(31)19-20-22(32)30(17-8-9-17)24(2,12-29(20)13-26-19)23(33)27-16-5-3-4-6-16/h7,10-11,13,16-17H,3-6,8-9,12H2,1-2H3,(H,27,33)(H,28,31)/t24-/m0/s1/f/h27-28H
Cc1cc(ccc1NC(=O)c2c3n(cn2)C[C@@](N(C3=O)C4CC4)(C)C(=O)NC5CCCC5)Cl
C01[X(C24H28Cl1N5O3)]
177
C01
555
Clc1ccc(c(c1)C)NC(=O)c1ncn2c1C(=O)N([C@](C2)(C)C(=O)NC1CCCC1)C1CC1
O=[C]([NH]C1CCCC1)[C@]1(C)C[N@@]2[CH][N][C]([C]2C(=O)N1C1CC1)C(=O)N[C]1[CH][CH][C]([CH][C]1C)Cl
C[C]1[CH][C](Cl)[CH][CH][C]1NC(=O)[C]2[N][CH]N3C[C@](C)(N(C4CC4)C(=O)[C]23)C(=O)NC5CCCC5
InChIKey=LVXGWARRAODIHA-DEOSSOPVSA-N
InChI=1S/C24H28ClN5O3/c1-14-11-15(25)7-10-18(14)28-21(31)19-20-22(32)30(17-8-9-17)24(2,12-29(20)13-26-19)23(33)27-16-5-3-4-6-16/h7,10-11,13,16-17H,3-6,8-9,12H2,1-2H3,(H,27,33)(H,28,31)/t24-/m0/s1
InChI=1/C24H28ClN5O3/c1-14-11-15(25)7-10-18(14)28-21(31)19-20-22(32)30(17-8-9-17)24(2,12-29(20)13-26-19)23(33)27-16-5-3-4-6-16/h7,10-11,13,16-17H,3-6,8-9,12H2,1-2H3,(H,27,33)(H,28,31)/t24-/m0/s1/f/h27-28H
3597.9853635011
-1881.4785332
1-A
19926.5469
124
431
555
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10.53507
7.3514 -1.7042 -2.8825
8.0781
|XX|YY|ZZ|XY|XZ|YZ|
-207.0683 -193.2323 -199.5865 -5.5031 17.3339 12.0656
|XX|YY|ZZ|XY|XZ|YZ|
-7.1059 6.7301 0.3759 -5.5031 17.3339 12.0656
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
304.7579 6.8727 -10.1714 60.5735 -70.4621 -17.5413 -21.7136 -16.2092 -18.7059 22.8656
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-20841.0893 -4505.5851 -2964.5931 -68.1653 695.0736 0.8175 8.4326 -30.3909 91.5751 -3946.9657 -3622.7973 -1245.3400 59.3506 -48.9907 -78.3515
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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|
8.8104 12.3918 17.7072 23.2668 27.6991 35.1538 37.7408 45.2327 52.4085 74.3058 81.0843 82.8903 108.6572 123.5896 151.0944 161.9254 179.6470 205.9048 212.2211 223.6884 231.2989 238.8001 251.8965 269.2136 272.0683 296.2717 299.6493 322.4539 338.0372 362.4084 368.2728 392.6848 397.6276 406.9904 412.7313 438.7527 475.5882 490.7669 495.6398 499.4702 516.7453 533.7923 557.3703 568.7012 594.1254 600.3180 622.0133 623.1910 650.7559 670.2269 683.6484 713.1241 721.2237 736.2662 765.2038 797.6888 808.9179 831.6859 841.8967 842.9579 851.1487 880.5653 889.3590 893.0097 898.8693 924.9972 931.7243 948.1900 954.3803 960.8456 975.2491 985.4935 991.4257 1002.4750 1010.4242 1031.3694 1042.1956 1053.6995 1064.5494 1084.7159 1098.3035 1099.9388 1102.5160 1129.5325 1132.2890 1165.0373 1169.6476 1191.3176 1197.1903 1209.2200 1217.7817 1219.1266 1229.1109 1234.0981 1241.8839 1254.2035 1260.3961 1289.1110 1295.8801 1315.6599 1320.8557 1321.9434 1323.3058 1328.4174 1338.3005 1356.4008 1358.0301 1383.5635 1387.2641 1395.1300 1402.8051 1426.9500 1429.0719 1438.7923 1456.8858 1461.4667 1475.1336 1484.1186 1494.2673 1496.7645 1506.5057 1547.2235 1548.5319 1559.7577 1563.8851 1572.6138 1583.7560 1588.3417 1603.1054 1630.7323 1633.2585 1636.2676 1638.0167 1642.6695 1645.6666 1646.0743 1664.5206 1666.0257 1672.1867 1675.4263 1693.4835 1719.3777 1725.9772 1775.6225 1793.8711 1815.0652 1920.0481 1948.9977 1981.6032 3194.1779 3194.7365 3208.8051 3217.6819 3234.6309 3236.6021 3247.6883 3250.7634 3251.7063 3261.2825 3271.0224 3278.0850 3291.8489 3292.3761 3313.7685 3314.5748 3319.2637 3323.2187 3360.0977 3389.8112 3398.3241 3432.3084 3440.2837 3450.5516 3456.9212 3459.0807 3886.3582 3890.8501
5.6264 3.6857 3.0047 7.3742 2.6925 5.6812 2.2904 4.3487 6.4547 4.3330 7.8407 3.7385 5.8241 3.9205 5.6461 4.3230 6.5850 2.3503 4.1245 1.4074 3.1850 4.6009 4.6733 4.8616 5.2846 1.6439 4.2274 5.1433 3.3055 2.1036 5.2774 3.5366 5.1715 3.8240 5.8100 7.3220 3.6178 3.2410 3.0750 3.3273 3.8164 4.0012 4.0414 4.1890 1.4560 3.9507 3.4147 4.1749 1.1949 2.9444 3.3690 4.4072 6.5307 6.7854 2.9844 3.8979 4.4794 1.2937 5.6889 1.6183 4.7472 2.9803 1.5540 2.1990 2.2472 3.2284 4.2310 1.5134 2.6206 5.7003 4.5767 2.6882 1.4703 1.3633 3.2216 2.0832 1.8977 3.6607 1.3210 1.5415 1.3935 1.6723 1.7059 2.2432 2.7544 2.5625 1.5063 2.3969 1.9064 2.5229 2.6943 2.7857 1.3620 3.2705 2.3434 3.0617 1.1393 2.1416 2.5440 1.3727 1.8627 1.7546 1.6362 2.1346 2.3117 1.4482 2.1280 2.4699 1.2080 1.7797 2.5124 1.5247 1.5563 1.4511 3.6008 1.5136 1.4515 1.4436 1.9954 1.5934 3.1617 1.6446 2.9142 2.4816 1.3988 1.4572 2.7031 1.3232 1.0933 1.0815 1.3949 1.1008 1.0466 1.1898 1.0967 1.1034 1.2464 1.5824 1.1138 1.2515 2.9280 2.3237 2.1156 8.9109 4.2572 4.3131 10.0632 11.0773 9.8810 1.0709 1.0429 1.0702 1.0668 1.0684 1.0384 1.0990 1.0687 1.0954 1.0945 1.0983 1.1006 1.0953 1.0998 1.1042 1.0618 1.1029 1.0676 1.0990 1.0928 1.0931 1.1094 1.1014 1.0960 1.0999 1.0937 1.0777 1.0781
0.0003 0.0003 0.0006 0.0024 0.0012 0.0041 0.0019 0.0052 0.0104 0.0141 0.0304 0.0151 0.0405 0.0353 0.0759 0.0668 0.1252 0.0587 0.1094 0.0415 0.1004 0.1546 0.1747 0.2076 0.2305 0.0850 0.2236 0.3151 0.2225 0.1628 0.4217 0.3213 0.4817 0.3732 0.5831 0.8305 0.4821 0.4599 0.4451 0.4891 0.6004 0.6717 0.7397 0.7982 0.3028 0.8388 0.7784 0.9553 0.2981 0.7793 0.9277 1.3205 2.0015 2.1672 1.0296 1.4613 1.7270 0.5272 2.3757 0.6775 2.0263 1.3616 0.7242 1.0332 1.0697 1.6275 2.1641 0.8017 1.4063 3.1006 2.5647 1.5382 0.8515 0.8072 1.9379 1.3056 1.2144 2.3947 0.8820 1.0686 0.9904 1.1921 1.2217 1.6863 2.0806 2.0493 1.2142 2.0043 1.6098 2.1735 2.3541 2.4394 1.2123 2.9347 2.1294 2.8376 1.0663 2.0969 2.5170 1.4000 1.9147 1.8066 1.6882 2.2194 2.4394 1.5698 2.3123 2.7857 1.3697 2.0410 2.9130 1.8292 1.8726 1.7699 4.5030 1.9048 1.8609 1.8734 2.6251 2.1032 4.2278 2.3197 4.1172 3.5571 2.0157 2.1233 3.9947 1.9668 1.6554 1.6945 2.1923 1.7365 1.6546 1.8916 1.7499 1.7616 2.0346 2.5878 1.8350 2.0698 4.9474 4.0473 3.7133 16.5529 8.0716 8.3719 21.8581 24.7918 22.8605 6.4376 6.2716 6.4922 6.5078 6.5861 6.4092 6.8297 6.6539 6.8242 6.8588 6.9235 6.9684 6.9932 7.0238 7.1440 6.8729 7.1590 6.9468 7.3104 7.3986 7.4377 7.7003 7.6801 7.6885 7.7441 7.7105 9.5900 9.6161
0.0896 0.8541 0.2303 2.4369 1.4440 0.9665 1.3254 1.5662 3.4923 3.2652 0.7228 0.8241 1.3700 1.4130 0.8261 0.2340 2.3943 0.9157 1.7001 0.0572 1.6533 7.1570 0.5723 0.0249 0.8998 2.0809 6.7314 1.6458 9.7910 5.3317 22.4289 8.8868 3.9582 13.9894 9.7424 13.4648 2.1622 3.3246 3.2700 5.2727 2.9483 36.0311 27.1670 12.8233 60.9928 7.9420 14.7185 10.2465 78.1415 3.6226 5.2996 12.2436 9.9011 12.1574 8.0137 6.7443 23.6713 2.0310 19.7049 4.8526 0.3930 13.1880 0.0642 6.1537 0.6883 34.5423 0.8013 43.7224 1.8945 41.8255 100.4420 5.2827 5.7063 12.6450 26.4199 1.6069 4.6202 24.0795 3.2440 2.4899 1.3112 9.6867 13.5072 9.3702 25.8931 30.1453 0.7085 13.4746 20.3144 10.0462 47.0982 13.0589 1.9854 18.2688 20.5568 12.7138 0.8982 17.5610 65.6659 0.1433 13.4983 4.2608 2.2615 33.3498 13.9053 6.6540 10.7045 110.7512 6.5555 39.7278 301.8677 12.4560 79.8400 7.8650 27.0572 26.1149 3.7894 4.9403 340.8104 153.8172 144.6849 6.7895 76.7785 43.9587 5.6652 29.8438 7.8536 30.2718 1.2712 0.1467 56.2616 11.5823 6.2028 39.6943 6.7215 2.1418 40.3830 72.7051 2.9907 21.6676 64.5030 608.5244 559.6739 21.0579 151.1798 63.4397 276.8173 141.2689 350.5568 26.1362 30.1963 32.5937 22.4438 61.1438 7.8487 23.9284 38.1150 34.1000 5.5025 27.0854 36.1734 63.7437 26.5447 17.0612 22.7358 17.3555 25.4916 2.2382 7.3316 4.6004 1.1833 3.3775 14.7550 1.5655 1.5581 64.8012 51.6058
0.9534 5.0012 0.1252 0.4945 0.4440 1.3432 0.1377 0.3807 0.6050 0.8468 1.3999 0.4261 1.3301 0.0561 0.5032 0.6055 0.5235 0.3242 1.3157 1.3749 0.2582 0.9371 1.5723 1.2454 3.9446 0.2736 1.1346 0.8735 1.4651 1.9606 1.4798 1.5781 2.6698 1.5953 2.0136 3.2037 4.3966 1.8032 0.7014 0.6508 2.0371 3.4163 3.3113 11.1532 1.1172 5.2900 0.4718 1.6419 2.4155 3.0805 2.2987 2.8992 10.7045 1.3093 7.9927 1.3896 1.1430 0.6403 3.9268 4.5838 6.1975 4.6792 1.0079 13.1995 7.4300 7.5599 10.8716 1.6982 9.2511 6.0489 4.3509 3.3130 0.7681 1.8306 3.9287 2.5817 3.6394 9.3561 2.9913 9.1486 1.8663 3.0182 2.3583 4.4902 5.4318 4.4208 1.0213 6.6395 3.3260 10.8387 5.5645 3.8875 0.7092 6.8481 2.9387 21.3021 0.9837 5.9926 3.2631 6.9358 0.7355 2.9033 1.0710 8.3501 12.0540 11.1009 25.9283 17.4435 6.1551 5.5779 39.3849 9.0235 7.0627 0.9095 60.5903 13.0235 1.8434 1.4665 23.1499 7.0471 2.0231 8.3891 19.8877 5.2242 7.0720 5.8378 27.3959 5.8669 9.6007 23.2383 17.6475 3.0490 17.0851 24.6220 6.4216 2.8289 10.4610 30.5781 7.2348 10.3154 14.2267 8.4565 1.8484 89.2396 281.4163 20.3563 4.1410 19.2664 142.9738 26.3343 128.4869 73.2288 35.9552 140.3633 63.3840 67.8092 149.8769 25.6626 107.6161 56.3813 87.5223 44.0576 73.6009 51.7538 61.6739 59.2760 173.1082 55.9703 84.0796 80.3269 54.3037 52.7086 20.7418 86.9910 57.3530 71.2502 28.8092
0.7202 0.7438 0.7500 0.6684 0.7201 0.6680 0.7498 0.7018 0.6922 0.7463 0.4805 0.6989 0.7452 0.7234 0.2858 0.5096 0.4400 0.6482 0.7499 0.7152 0.7279 0.2290 0.4971 0.4170 0.7435 0.5525 0.2238 0.1782 0.7188 0.3721 0.1996 0.5320 0.6990 0.5482 0.6281 0.4765 0.1022 0.3134 0.6477 0.7467 0.6517 0.4584 0.5381 0.0888 0.6937 0.3752 0.4715 0.2683 0.4948 0.4789 0.4392 0.5462 0.2306 0.5606 0.6384 0.7500 0.2719 0.6834 0.3611 0.7500 0.1833 0.4009 0.5719 0.3969 0.3845 0.6712 0.0775 0.1601 0.1540 0.2541 0.2477 0.1835 0.6911 0.7454 0.6810 0.7496 0.6368 0.7339 0.5419 0.2524 0.5564 0.5742 0.7349 0.7425 0.7017 0.2844 0.6829 0.4905 0.7377 0.1052 0.5630 0.6727 0.7249 0.3534 0.5620 0.3505 0.7365 0.6269 0.5659 0.7480 0.5238 0.5299 0.3694 0.4664 0.7472 0.7456 0.0352 0.6934 0.6824 0.4892 0.1508 0.5792 0.2069 0.7373 0.5580 0.6639 0.4176 0.4845 0.7500 0.7483 0.4538 0.6511 0.5890 0.1652 0.2727 0.6747 0.0759 0.5423 0.7136 0.7445 0.4092 0.7160 0.7500 0.7321 0.6973 0.7486 0.7288 0.3875 0.6869 0.3725 0.3075 0.7313 0.6842 0.2708 0.3501 0.7328 0.3858 0.7436 0.1994 0.2355 0.0271 0.2410 0.6957 0.1581 0.0046 0.6538 0.1275 0.3575 0.3360 0.7386 0.4343 0.2302 0.6301 0.7235 0.7498 0.7425 0.0938 0.5158 0.2983 0.3350 0.6584 0.3444 0.2870 0.2457 0.2014 0.1541 0.1871
0.8373 0.8531 0.8571 0.8012 0.8373 0.8009 0.8570 0.8248 0.8181 0.8547 0.6491 0.8228 0.8540 0.8395 0.4445 0.6752 0.6111 0.7865 0.8571 0.8339 0.8425 0.3727 0.6641 0.5886 0.8529 0.7117 0.3657 0.3025 0.8364 0.5424 0.3327 0.6945 0.8228 0.7081 0.7716 0.6455 0.1854 0.4772 0.7862 0.8550 0.7891 0.6286 0.6997 0.1632 0.8192 0.5457 0.6409 0.4231 0.6620 0.6477 0.6103 0.7065 0.3748 0.7184 0.7793 0.8571 0.4276 0.8120 0.5306 0.8571 0.3099 0.5723 0.7276 0.5683 0.5555 0.8033 0.1439 0.2760 0.2670 0.4053 0.3970 0.3102 0.8173 0.8542 0.8102 0.8569 0.7781 0.8465 0.7029 0.4031 0.7150 0.7295 0.8472 0.8522 0.8247 0.4429 0.8116 0.6582 0.8491 0.1904 0.7204 0.8043 0.8405 0.5223 0.7196 0.5190 0.8483 0.7707 0.7228 0.8558 0.6875 0.6927 0.5395 0.6361 0.8553 0.8543 0.0681 0.8189 0.8112 0.6570 0.2620 0.7335 0.3429 0.8488 0.7163 0.7980 0.5892 0.6528 0.8571 0.8560 0.6243 0.7887 0.7413 0.2835 0.4286 0.8058 0.1411 0.7033 0.8329 0.8535 0.5808 0.8345 0.8571 0.8453 0.8217 0.8563 0.8431 0.5586 0.8144 0.5429 0.4704 0.8448 0.8125 0.4262 0.5186 0.8458 0.5567 0.8530 0.3325 0.3813 0.0527 0.3884 0.8205 0.2730 0.0091 0.7906 0.2262 0.5267 0.5030 0.8497 0.6056 0.3743 0.7731 0.8396 0.8570 0.8522 0.1716 0.6805 0.4595 0.5019 0.7940 0.5124 0.4460 0.3944 0.3353 0.2671 0.3153
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 60 61
6 6 6 6 6 6 6 7 6 8 6 6 7 6 7 6 6 7 6 8 6 6 6 6 6 8 7 6 6 6 6 6 17 1 1 1 1 1 1 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 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 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
9509.1363 30718.6665 32612.3839
0.99991 0.00620 0.01228 -0.00623 0.99998 0.00241 -0.01226 -0.00249 0.99992
1
0.00911 0.00282 0.00266
0.18979 0.05875 0.05534
12.68 17.83 25.48 33.48 39.85 50.58 54.30 65.08 75.40 106.91 116.66 119.26 156.33 177.82 217.39 232.97 258.47 296.25 305.34 321.84 332.79 343.58 362.42 387.34 391.45 426.27 431.13 463.94 486.36 521.42 529.86 564.99 572.10 585.57 593.83 631.27 684.27 706.10 713.12 718.63 743.48 768.01 801.93 818.23 854.81 863.72 894.94 896.63 936.29 964.31 983.62 1026.03 1037.68 1059.32 1100.96 1147.70 1163.85 1196.61 1211.30 1212.83 1224.61 1266.94 1279.59 1284.84 1293.27 1330.86 1340.54 1364.23 1373.14 1382.44 1403.17 1417.91 1426.44 1442.34 1453.77 1483.91 1499.49 1516.04 1531.65 1560.66 1580.21 1582.57 1586.27 1625.15 1629.11 1676.23 1682.86 1714.04 1722.49 1739.80 1752.12 1754.05 1768.42 1775.59 1786.79 1804.52 1813.43 1854.74 1864.48 1892.94 1900.42 1901.98 1903.94 1911.30 1925.52 1951.56 1953.90 1990.64 1995.96 2007.28 2018.32 2053.06 2056.12 2070.10 2096.13 2102.72 2122.39 2135.32 2149.92 2153.51 2167.53 2226.11 2227.99 2244.14 2250.08 2262.64 2278.67 2285.27 2306.51 2346.26 2349.89 2354.22 2356.74 2363.44 2367.75 2368.33 2394.87 2397.04 2405.90 2410.56 2436.55 2473.80 2483.30 2554.72 2580.98 2611.47 2762.52 2804.17 2851.08 4595.71 4596.51 4616.75 4629.53 4653.91 4656.75 4672.70 4677.12 4678.48 4692.26 4706.27 4716.43 4736.24 4736.99 4767.77 4768.93 4775.68 4781.37 4834.43 4877.18 4889.43 4938.33 4949.80 4964.57 4973.74 4976.85 5591.60 5598.07
0.539419
0.568483
0.569427
0.472857
-1880.939114
-1880.910050
-1880.909106
-1881.005676
3.238974D-04
MUNgauss
RevisionA2.0
retrievium
28-Dec-2020
DUDE Cc1cc(ccc1NC(=O)c2c3n(cn2)C[C@@](N(C3=O)C4CC4)(C)C(=O)NC5CCCC5)Cl C64954431
RHF
6-31G(d)
(6D,10F)
C1
469.188068
|X|Y|Z|
57.917921 47.817931 119.521890
69.175196
27
|36.858105|
|12.595641|36.858105|
|7.600494|13.749197|36.858105|
|5.032378|7.917661|13.787377|36.858105|
|4.428598|6.829503|7.953432|13.827522|36.858105|
|4.995720|7.885399|6.897452|7.980439|13.762194|36.858105|
|7.491273|13.596362|7.942249|6.881913|7.914438|13.711056|36.858105|
|6.681995|7.919212|5.189964|4.563877|5.138745|7.784993|13.543618|53.358707|
|4.589563|5.169657|3.917231|3.702913|4.341041|6.319995|7.661781|19.069525|36.858105|
|3.794172|4.462964|3.637574|3.652523|4.519769|6.566040|6.511258|11.398692|15.922227|73.516695|
|4.005348|4.038770|3.163006|2.934606|3.262880|4.261701|5.093216|10.937956|12.753267|14.359356|36.858105|
|3.118013|3.145175|2.595610|2.468423|2.744369|3.427204|3.806426|7.055188|7.363775|11.220412|13.967865|36.858105|
|2.935944|2.828803|2.356164|2.204978|2.379865|2.872282|3.241852|5.787269|5.238104|7.938208|8.786288|13.977036|53.358707|
|3.450622|3.169033|2.576806|2.343710|2.476423|2.988299|3.534233|6.468366|5.377768|7.604087|8.968300|8.747773|19.358315|36.858105|
|4.400318|4.030647|3.120335|2.786370|2.958880|3.701108|4.635954|9.443645|7.670774|9.555416|13.967695|8.551371|11.893367|14.715789|53.358707|
|2.406545|2.330181|2.000613|1.896844|2.037402|2.390399|2.614369|4.396135|3.833911|6.230183|5.363317|7.782860|17.963153|7.515402|7.217589|36.858105|
|2.192438|2.179390|1.900420|1.835491|1.996586|2.330137|2.472401|4.053376|3.631466|6.289586|4.696772|6.855501|10.711185|5.202626|5.793407|12.419576|36.858105|
|2.245223|2.295385|2.004211|1.965917|2.184160|2.582082|2.676028|4.389940|4.103637|7.446327|5.102221|7.883586|9.312886|4.654874|5.683269|7.762469|12.890880|53.358707|
|2.604124|2.706523|2.317192|2.272146|2.568410|3.140409|3.270403|5.583493|5.632131|10.220248|7.226160|12.840379|10.564675|5.325501|7.009686|6.712380|7.662262|18.865129|36.858105|
|2.565726|2.750168|2.383238|2.387000|2.761851|3.396751|3.392996|5.614786|5.650752|11.218694|6.129852|8.134397|7.387025|4.241052|5.952393|4.785822|5.298386|11.473499|15.943433|73.516695|
|1.960238|2.029516|1.812222|1.806831|2.014054|2.330123|2.345427|3.692753|3.339726|6.318611|3.793971|5.051604|6.114461|3.431967|4.344936|5.073396|7.520082|17.772504|7.791667|12.284213|36.858105|
|1.903822|2.014915|1.823688|1.852568|2.096084|2.407823|2.348693|3.599560|3.248800|6.477286|3.431475|4.223908|4.894375|2.918991|3.873525|3.747549|4.913923|9.830271|6.180522|11.867373|12.704852|36.858105|
|1.847546|1.934365|1.748306|1.763536|1.976663|2.263217|2.234149|3.444159|3.045932|5.827690|3.308312|4.142812|4.961322|2.924860|3.803746|3.947129|4.947679|9.875003|6.056080|11.585048|12.762152|12.636971|36.858105|
|1.874901|1.857860|1.650070|1.601391|1.726266|1.970137|2.066313|3.281546|2.819295|4.934337|3.433557|4.487792|6.935380|3.869083|4.406949|7.752999|12.368125|10.309380|5.052236|7.148833|6.617242|4.401409|4.718936|36.858105|
|2.217407|2.196473|1.919389|1.848895|2.000139|2.321337|2.470848|4.006822|3.562299|6.228272|4.455478|5.794770|8.778315|4.920841|5.661866|7.650487|12.310566|10.252332|5.791585|7.742875|5.587762|4.282574|3.904761|7.670137|36.858105|
|2.165598|2.101982|1.841882|1.756138|1.869968|2.144455|2.311150|3.712044|3.171349|5.414425|3.936137|4.743264|7.769492|4.817252|5.385143|6.794619|8.028105|7.159865|4.410178|6.206773|4.197107|3.380398|3.175157|6.454399|15.805845|73.516695|
|2.203674|2.233011|1.967003|1.920901|2.103449|2.441115|2.543193|4.053203|3.669157|6.755614|4.281810|5.284477|6.936527|4.128378|5.174053|5.293986|7.729462|9.360394|5.660619|8.028756|5.731647|4.841166|4.001415|5.589215|14.238984|15.060989|53.358707|
|2.148006|2.174348|1.937262|1.893096|2.053864|2.344582|2.434915|3.774314|3.297350|6.101104|3.643152|4.074484|5.401739|3.522516|4.573069|3.955569|4.958780|6.172705|4.112478|6.282431|4.082371|3.782801|3.145751|4.072025|7.774420|12.038373|17.855468|36.858105|
|2.464379|2.494800|2.202647|2.134026|2.306373|2.649638|2.790895|4.318815|3.737633|6.852327|3.993391|4.115082|5.341334|3.717284|5.081270|3.607416|4.093299|5.277590|3.857781|6.025408|3.390590|3.236009|2.749267|3.302740|5.728237|9.570684|10.311312|12.438268|36.858105|
|2.206324|2.247178|2.039601|1.997401|2.137253|2.380330|2.457228|3.638047|3.016226|5.608020|3.079291|3.107718|4.059167|2.886728|3.985610|2.811219|3.142639|4.119539|2.996066|4.883872|2.795738|2.763840|2.356403|2.706113|4.083564|7.104197|6.931101|7.916063|12.404614|36.858105|
|1.931343|1.991217|1.831247|1.823086|1.969477|2.173886|2.191184|3.215509|2.688517|5.124151|2.734339|2.852199|3.688715|2.541617|3.463010|2.643138|3.073791|4.115766|2.902560|4.809792|2.937805|2.988336|2.479544|2.733792|3.910122|6.567512|6.942347|7.845735|7.738022|12.255648|36.858105|
|1.943527|2.005460|1.823636|1.815625|1.983464|2.226002|2.244559|3.370474|2.907222|5.584897|3.041955|3.331459|4.269755|2.815678|3.757844|3.135952|3.888981|5.245015|3.538480|5.744806|3.804775|3.834482|3.058449|3.412023|5.135764|8.019909|10.453207|12.445176|7.941274|7.701296|12.351635|36.858105|
|3.658659|4.754123|7.032380|10.907444|7.024107|4.763901|4.219634|4.379636|2.773673|4.945421|2.313636|2.016486|2.496895|1.931465|3.025647|1.616385|1.575776|2.281821|1.893785|3.531560|1.567664|1.615979|1.542822|1.400166|1.589998|2.703443|2.248928|1.642946|1.829198|1.751325|1.619811|1.598419|448.794386|
|17.543322|8.806546|5.855289|4.285535|3.956608|4.576543|6.695622|9.244941|4.868878|7.024464|4.392289|3.362851|4.368381|3.878097|6.875442|2.595038|2.355429|3.234297|2.742848|4.703519|2.050169|1.974263|1.900449|1.993482|2.427317|4.251316|3.276484|2.367413|2.774066|2.457289|2.105994|2.108411|25.874788|0.500000|
|17.516302|8.792499|5.941300|4.315956|3.952291|4.531868|6.557807|8.935190|4.557861|6.542815|4.161865|3.242565|4.208079|3.687258|6.400248|2.520246|2.249361|3.131623|2.679931|4.681210|1.995399|1.917766|1.889983|1.926725|2.230176|3.871749|2.968649|2.089653|2.350082|2.082183|1.842420|1.880100|26.123087|0.301662|0.500000|
|17.598874|8.874236|7.365110|4.802911|3.987268|4.175978|5.555425|6.622473|3.652240|5.604380|3.273757|2.657389|3.462456|2.951073|4.880090|2.139857|1.962360|2.715713|2.270009|3.982205|1.765534|1.720417|1.672104|1.705403|1.993214|3.492396|2.697624|1.952775|2.228591|2.036659|1.790248|1.783456|29.970299|0.302216|0.302876|0.500000|
|7.073518|8.934512|17.740385|8.955832|5.664322|4.966554|5.645013|5.717990|3.291379|5.424207|2.783731|2.326722|2.936731|2.374220|3.835142|1.854444|1.754839|2.488614|2.081170|3.769762|1.659870|1.661818|1.601083|1.539771|1.777186|3.063848|2.462906|1.793105|2.030593|1.900566|1.706323|1.688461|53.984753|0.151741|0.155336|0.228199|0.500000|
|3.544230|4.931736|5.653929|8.933350|17.747864|8.927627|5.638834|5.665007|3.766000|7.264396|2.912320|2.528725|2.985629|2.242182|3.563310|1.909865|1.897336|2.846396|2.433894|4.716284|1.963509|2.076931|1.949950|1.656049|1.897256|3.140989|2.737417|1.967575|2.182550|2.048150|1.919586|1.932610|53.554324|0.090160|0.090076|0.090773|0.124516|0.500000|
|4.076584|5.629966|4.972937|5.678025|8.951325|17.822900|8.932550|9.669019|6.934168|14.916421|4.518037|3.728046|4.109036|3.037961|5.044089|2.520831|2.503128|3.881053|3.538393|7.061152|2.591344|2.730146|2.536000|2.101128|2.472199|3.987202|3.587055|2.496721|2.784126|2.477284|2.298592|2.392184|31.595734|0.107946|0.106609|0.096016|0.107894|0.215824|0.500000|
|7.857469|7.481995|4.859127|4.060510|4.273842|5.757895|9.256074|26.075214|9.574383|10.925076|7.977108|5.108263|6.104740|5.414693|11.546767|3.350243|2.976372|4.247417|3.874316|6.672895|2.594790|2.472194|2.403566|2.419840|2.935379|4.936373|3.928802|2.686795|3.061045|2.572996|2.256364|2.360684|23.858113|0.231587|0.234793|0.151160|0.114683|0.097987|0.144895|0.500000|
|3.227866|2.881286|2.383601|2.153733|2.234083|2.627367|3.089600|5.367963|4.205903|6.174924|6.016732|5.951402|12.248128|17.799004|12.305287|6.633059|4.573906|5.334494|4.206016|6.160163|3.019280|2.575511|2.602180|3.648310|4.431040|8.280344|4.977234|3.220784|3.373317|2.695735|2.371311|2.588168|14.486277|0.100983|0.096278|0.078575|0.062118|0.056406|0.073168|0.126167|0.500000|
|2.284006|2.217579|1.918235|1.825473|1.959124|2.283141|2.477563|4.112696|3.513423|5.738192|4.719312|6.523108|12.462299|6.154948|6.302569|17.578539|8.845313|9.469246|6.147556|8.294594|4.926108|3.636052|4.082042|7.231322|5.546514|8.932618|5.769834|3.287371|3.018292|2.438870|2.330112|2.733374|12.561255|0.067202|0.067291|0.056698|0.049516|0.051233|0.066930|0.087095|0.156695|0.500000|
|2.318025|2.205367|1.904004|1.792482|1.899653|2.199186|2.420452|4.003175|3.367796|5.454632|4.536640|5.792014|12.559449|7.028185|6.593040|17.693148|8.866683|7.662822|4.947669|6.750268|4.134759|3.192065|3.303865|7.040893|7.263802|13.867951|6.647487|3.867366|3.541204|2.794979|2.597127|3.023448|12.363317|0.070056|0.067221|0.057869|0.049524|0.049411|0.063502|0.086041|0.199216|0.299286|0.500000|
|1.813425|1.858551|1.670692|1.660169|1.829421|2.087807|2.111980|3.289470|2.900221|5.406196|3.297209|4.247251|5.508294|3.163285|3.932680|4.826257|7.442580|12.466939|5.732526|8.924014|17.851898|8.853943|8.823111|7.998059|5.784630|7.866042|7.864136|4.161650|3.311619|2.775084|2.969901|3.900921|11.680989|0.052883|0.051162|0.045756|0.042857|0.049589|0.063586|0.064962|0.079460|0.129229|0.114612|0.500000|
|1.749665|1.847814|1.691150|1.723653|1.936714|2.187284|2.124640|3.199328|2.820167|5.597871|2.941688|3.499613|4.206719|2.576442|3.414554|3.258124|4.236886|7.482311|4.681204|8.683861|8.661734|17.691257|8.530980|4.024342|3.918132|5.641849|6.166905|3.717871|3.113845|2.745679|3.077625|3.986573|12.223397|0.050447|0.048670|0.044309|0.043072|0.053666|0.068205|0.061310|0.064315|0.087363|0.079689|0.221302|0.500000|
|2.052218|2.209261|1.995202|2.045342|2.354537|2.738803|2.625653|4.015542|3.708326|7.746219|3.760304|4.506664|4.952247|2.999535|4.107748|3.583918|4.471903|8.920790|6.639647|14.403856|8.531446|17.796572|8.643230|3.801225|4.041550|5.722766|6.379266|3.770077|3.373895|2.871190|3.061766|3.843149|14.181790|0.058940|0.057114|0.051184|0.050006|0.065046|0.088295|0.075017|0.072438|0.095575|0.084720|0.172781|0.292065|0.500000|
|1.945259|2.048985|1.845687|1.864948|2.103415|2.426417|2.387411|3.694677|3.272046|6.241714|3.522396|4.372053|5.089551|3.020747|3.988385|3.897724|4.534359|9.038897|6.442026|13.724151|8.608286|8.657507|17.780986|4.156917|3.563817|5.244624|4.894033|2.878590|2.605942|2.231107|2.301137|2.765420|13.017020|0.055092|0.055702|0.048671|0.046736|0.057577|0.076079|0.071301|0.073938|0.114897|0.089573|0.172786|0.171314|0.215417|0.500000|
|1.677448|1.745991|1.593009|1.607286|1.784539|2.011682|1.986100|3.019631|2.602020|4.917748|2.811463|3.419447|4.273370|2.580879|3.332822|3.477248|4.260224|7.494069|4.585868|8.500676|8.642880|8.511870|17.695625|4.434807|3.445546|5.141764|4.739507|2.824134|2.457079|2.151228|2.285079|2.784831|11.427112|0.047812|0.047691|0.042541|0.040829|0.049102|0.061873|0.059056|0.065163|0.101408|0.083397|0.218552|0.207815|0.171371|0.291984|0.500000|
|1.839596|1.797462|1.597344|1.538246|1.640499|1.860475|1.971066|3.120661|2.624314|4.515966|3.206145|4.026803|6.588146|3.860762|4.294427|7.460628|8.886266|7.591238|4.188375|6.043338|4.825756|3.533622|3.732283|17.616198|6.943050|12.334410|6.669547|3.818831|3.162625|2.619777|2.602452|3.152031|10.837680|0.054586|0.052608|0.046733|0.041691|0.043548|0.054441|0.064830|0.105656|0.190682|0.224635|0.154069|0.091653|0.087626|0.094466|0.099219|0.500000|
|1.754391|1.752428|1.571313|1.536421|1.659067|1.878157|1.945936|3.041469|2.605491|4.658523|3.063116|3.867539|5.657017|3.299079|3.895684|5.570415|8.672897|8.874261|4.455175|6.587463|6.701658|4.629649|4.725246|17.621918|7.129975|10.626648|7.906370|4.306485|3.334938|2.790336|2.915159|3.735906|10.862235|0.051754|0.049627|0.044575|0.040773|0.044525|0.055807|0.061672|0.086573|0.143404|0.145817|0.262329|0.123749|0.107719|0.110549|0.127202|0.304644|0.500000|
|1.815178|1.804976|1.609059|1.566799|1.691175|1.924911|2.007912|3.173320|2.705809|4.738969|3.257048|4.226760|6.364488|3.593398|4.152694|6.829902|8.770679|9.633847|4.911302|7.210213|6.685437|4.415001|5.215598|17.585011|5.536609|8.519630|6.047722|3.381450|2.849592|2.383616|2.414890|2.950671|11.029113|0.053018|0.052217|0.045924|0.041718|0.045211|0.057157|0.064945|0.094088|0.209338|0.164923|0.215807|0.110459|0.104608|0.128847|0.140535|0.299891|0.300375|0.500000|
|2.220148|2.291876|2.022119|1.997542|2.221082|2.598269|2.658558|4.232408|3.940274|7.558150|4.473420|5.651151|6.770923|3.953380|5.115934|5.017962|7.402821|11.220579|6.802664|9.786003|7.144568|6.261382|4.763013|5.309680|9.470015|10.880710|26.076601|9.035223|6.400527|4.584724|4.764700|7.176886|13.739803|0.066599|0.061094|0.055213|0.051255|0.059375|0.079507|0.082017|0.095116|0.116195|0.122011|0.185083|0.156820|0.171542|0.117218|0.110684|0.123362|0.153357|0.123594|0.500000|
|2.013950|2.007145|1.797225|1.744675|1.867892|2.107626|2.206294|3.399417|2.888656|5.218350|3.232921|3.596706|5.026886|3.339848|4.223979|3.824562|4.668769|5.453827|3.562026|5.443433|3.636706|3.292395|2.848277|4.078935|7.414872|13.601622|12.660668|17.614124|8.869157|6.935873|6.785387|8.838116|12.271486|0.061711|0.054661|0.051326|0.046674|0.049666|0.061555|0.068379|0.087728|0.088509|0.108705|0.106521|0.090913|0.089112|0.072408|0.072638|0.110984|0.121095|0.092677|0.181407|0.500000|
|2.637759|2.598711|2.264550|2.151427|2.290029|2.637395|2.861548|4.502124|3.810559|6.640563|4.230331|4.252667|5.803418|4.224652|5.699222|3.835455|4.110825|5.072220|3.746236|5.745814|3.156688|2.927957|2.579107|3.294568|5.765820|10.503868|8.894485|8.704095|17.579823|8.646755|5.610763|5.651714|14.731013|0.084164|0.069975|0.066125|0.058351|0.059425|0.075557|0.091048|0.108238|0.087703|0.107766|0.085741|0.077286|0.084132|0.068757|0.064327|0.090056|0.089938|0.078789|0.149884|0.216580|0.500000|
|2.690192|2.790041|2.439906|2.382497|2.625118|3.080019|3.215434|5.016936|4.517126|8.603166|4.624147|4.639385|5.619785|3.885136|5.560395|3.632746|4.097100|5.632888|4.354552|6.920708|3.584236|3.514607|2.933578|3.216153|5.319726|8.345311|9.686976|8.866514|17.520619|8.765203|6.490173|6.936722|16.117617|0.083881|0.070807|0.066636|0.061516|0.068815|0.091371|0.095948|0.094618|0.085264|0.095592|0.093810|0.092038|0.105672|0.078251|0.071523|0.083711|0.089092|0.078658|0.189826|0.174651|0.301832|0.500000|
|2.104951|2.105709|1.918509|1.861602|1.962047|2.163456|2.258124|3.334313|2.703408|4.907294|2.805628|2.827927|3.813560|2.757852|3.747450|2.679520|2.936830|3.741490|2.690293|4.361167|2.535569|2.463679|2.150927|2.587985|3.813183|7.004413|6.061756|6.591539|8.808193|17.554990|8.738257|6.040464|13.223475|0.065339|0.055330|0.054508|0.050222|0.052091|0.061749|0.066638|0.073259|0.064725|0.075760|0.070880|0.068148|0.070027|0.056649|0.055179|0.071106|0.073995|0.063205|0.108669|0.187542|0.220069|0.174578|0.500000|
|2.313107|2.383511|2.180897|2.145785|2.293030|2.532628|2.595583|3.759826|3.065172|5.748857|3.013426|2.943352|3.779905|2.740339|3.892869|2.563984|2.799838|3.759024|2.814560|4.688670|2.558364|2.576044|2.207764|2.412095|3.468732|5.993678|5.706107|5.708936|8.714564|17.582697|8.635439|5.807864|15.109494|0.071631|0.059745|0.059513|0.056358|0.061045|0.072686|0.073144|0.070880|0.062619|0.070291|0.069494|0.070731|0.075662|0.058827|0.055946|0.064761|0.068367|0.060081|0.109836|0.139381|0.193341|0.220047|0.303831|0.500000|
|1.769167|1.807119|1.673665|1.661838|1.776842|1.939683|1.961324|2.862176|2.353219|4.418698|2.415104|2.525326|3.338630|2.315306|3.115966|2.437944|2.809809|3.688441|2.564291|4.248812|2.661356|2.677507|2.270050|2.582506|3.535369|6.149178|5.935629|6.322206|5.879754|8.717497|17.567685|8.753300|11.989065|0.053418|0.047057|0.045951|0.043698|0.048194|0.056507|0.056371|0.061013|0.060194|0.067568|0.076175|0.077456|0.074801|0.058377|0.059058|0.069324|0.077212|0.063451|0.111257|0.174979|0.131801|0.135617|0.228941|0.183757|0.500000|
|1.894413|1.982069|1.843735|1.859284|2.020925|2.208992|2.186148|3.150010|2.618827|5.090064|2.586864|2.661917|3.378993|2.338647|3.240401|2.397705|2.758789|3.809989|2.739918|4.662821|2.769054|2.914258|2.399281|2.465425|3.347740|5.550888|5.816692|5.767053|5.996065|8.655909|17.581090|8.736267|13.349158|0.056883|0.049943|0.048926|0.047611|0.055275|0.065191|0.060711|0.060362|0.059612|0.064750|0.076719|0.084051|0.084402|0.062237|0.061498|0.064734|0.072729|0.061652|0.117239|0.137923|0.127023|0.158261|0.179572|0.223147|0.304211|0.500000|
|1.997794|2.096840|1.908195|1.921390|2.131968|2.408474|2.386630|3.573882|3.142158|6.251299|3.207546|3.521618|4.327164|2.819775|3.833738|3.123065|3.896879|5.628245|3.884871|6.485299|4.191847|4.492486|3.395376|3.352583|4.819048|7.190282|9.898815|8.863214|6.850353|6.291515|8.771789|17.508750|13.512607|0.059717|0.053661|0.050646|0.048654|0.058102|0.073193|0.068351|0.070751|0.076521|0.081371|0.115153|0.130237|0.129345|0.085123|0.084319|0.083932|0.101020|0.082283|0.222958|0.174540|0.138695|0.196633|0.135172|0.147898|0.176289|0.225594|0.500000|
|1.763088|1.811295|1.658729|1.654009|1.798382|1.999286|2.010628|3.003422|2.558901|4.873714|2.699424|2.996261|3.914140|2.564680|3.370045|2.975528|3.739756|4.979687|3.243876|5.294507|3.778473|3.793569|3.054303|3.473543|4.781719|7.596104|8.972045|8.698314|5.660943|5.656159|8.629782|17.569471|11.810568|0.052715|0.047717|0.045223|0.042905|0.048929|0.059556|0.058842|0.066355|0.073146|0.080294|0.112362|0.113989|0.101532|0.075312|0.079055|0.089128|0.109861|0.083409|0.171707|0.216740|0.124833|0.139522|0.137365|0.125081|0.221799|0.189669|0.302465|0.500000|
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