Version2.2
2021-02-10T19:52:31Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
06-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(c(c1)NC(=O)Cn2c(=O)cc(nc2Nc3cc(cc(c3)C)C)C)C C67246400
RHF
6-31G(d)
(6D,7F)
Cc1ccc(c(c1)NC(=O)Cn2c(=O)cc(nc2Nc3cc(cc(c3)C)C)C)C
C01[X(C23H26N4O2)]
159
C1
487
Cc1cc(C)cc(c1)Nc1nc(C)cc(=O)n1CC(=O)Nc1cc(C)ccc1C
Cc1cc(C)cc(c1)Nc1nc(C)cc(=O)n1CC(=O)Nc1cc(C)ccc1C
Cc1ccc(C)c(NC(=O)CN2C(=O)C=C(C)N=C2Nc3cc(C)cc(C)c3)c1
InChIKey=NVUQFQFIQWKGKS-UHFFFAOYSA-N
InChI=1S/C23H26N4O2/c1-14-6-7-17(4)20(11-14)26-21(28)13-27-22(29)12-18(5)24-23(27)25-19-9-15(2)8-16(3)10-19/h6-12H,13H2,1-5H3,(H,24,25)(H,26,28)
InChI=1/C23H26N4O2/c1-14-6-7-17(4)20(11-14)26-21(28)13-27-22(29)12-18(5)24-23(27)25-19-9-15(2)8-16(3)10-19/h6-12H,13H2,1-5H3,(H,24,25)(H,26,28)/f/h25-26H
Cc1ccc(c(c1)NC(=O)Cn2c(=O)cc(nc2Nc3cc(cc(c3)C)C)C)C
C01[X(C23H26N4O2)]
159
C01
487
Cc1cc(C)cc(c1)Nc1nc(C)cc(=O)n1CC(=O)Nc1cc(C)ccc1C
C[C]1[CH][C]([CH][C]([CH]1)N[C]1[N][C]([CH][C](=O)N1C[C]([NH][C]1[CH][C]([CH][CH][C]1C)C)=O)C)C
C[C]1[CH][CH][C](C)[C]([CH]1)NC(=O)CN2[C]([N][C](C)[CH]C2=O)N[C]3[CH][C](C)[CH][C](C)[CH]3
InChIKey=NVUQFQFIQWKGKS-UHFFFAOYSA-N
InChI=1S/C23H26N4O2/c1-14-6-7-17(4)20(11-14)26-21(28)13-27-22(29)12-18(5)24-23(27)25-19-9-15(2)8-16(3)10-19/h6-12H,13H2,1-5H3,(H,24,25)(H,26,28)
InChI=1/C23H26N4O2/c1-14-6-7-17(4)20(11-14)26-21(28)13-27-22(29)12-18(5)24-23(27)25-19-9-15(2)8-16(3)10-19/h6-12H,13H2,1-5H3,(H,24,25)(H,26,28)/f/h25-26H
2668.6428488608
-1253.7111384
1-A
14886.8059
104
383
487
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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0.11546 0.13319 0.14301 0.14962 0.15025 0.19007 0.20646 0.23959 0.24367 0.25211 0.25574 0.26357 0.26698 0.27434 0.27908 0.28556 0.28596 0.29276 0.30126 0.30573 0.30837 0.31479 0.31635 0.31909 0.33524 0.33754 0.33855 0.34083 0.34535 0.34689 0.35034 0.35326 0.35816 0.36306 0.38078 0.39051 0.40158 0.40495 0.41140 0.41340 0.41953 0.42358 0.42885 0.43612 0.44622 0.46598 0.47800 0.48823 0.50251 0.51621 0.51644 0.52652 0.53096 0.54598 0.54668 0.55739 0.56524 0.57987 0.58929 0.60288 0.61935 0.63592 0.64658 0.66758 0.68247 0.68680 0.70268 0.71786 0.72742 0.72944 0.73369 0.73653 0.73757 0.74264 0.74699 0.75830 0.76082 0.76207 0.77056 0.78170 0.78273 0.78761 0.79149 0.80056 0.80816 0.81051 0.81366 0.81728 0.82597 0.83074 0.83479 0.84271 0.84750 0.85427 0.86468 0.86723 0.87646 0.88281 0.89021 0.89704 0.90105 0.91435 0.91599 0.92060 0.92966 0.93798 0.94479 0.95040 0.95809 0.95968 0.96663 0.96975 0.98448 0.99000 0.99428 0.99900 1.00373 1.01246 1.01946 1.02415 1.03332 1.03909 1.04729 1.05735 1.06739 1.07580 1.09023 1.09840 1.10942 1.11458 1.11638 1.11933 1.12043 1.12314 1.13401 1.14115 1.14474 1.15081 1.15964 1.16227 1.16466 1.16639 1.17058 1.18066 1.18186 1.18463 1.19537 1.20095 1.20497 1.21096 1.21697 1.22421 1.23121 1.23532 1.23819 1.24649 1.25342 1.25503 1.26216 1.26627 1.27418 1.28031 1.29337 1.29612 1.30833 1.31463 1.33087 1.33627 1.33958 1.35870 1.36599 1.38197 1.38812 1.40787 1.42095 1.42820 1.43595 1.44427 1.45019 1.45547 1.46636 1.46691 1.47760 1.49113 1.50462 1.51280 1.52031 1.52853 1.55355 1.57158 1.58104 1.59672 1.61109 1.63615 1.64297 1.64506 1.65431 1.65935 1.66694 1.67502 1.67953 1.68405 1.69958 1.70558 1.72235 1.72665 1.73687 1.74693 1.76201 1.76811 1.77643 1.78076 1.78484 1.78910 1.80349 1.82631 1.83684 1.84411 1.87124 1.89835 1.91986 1.92193 1.93989 1.96508 1.97425 2.00971 2.06457 2.07804 2.08313 2.08500 2.09493 2.09709 2.10966 2.11985 2.12763 2.13657 2.14157 2.14447 2.16645 2.16667 2.17662 2.18336 2.18712 2.19162 2.19879 2.20181 2.20620 2.20811 2.21009 2.21271 2.21615 2.22305 2.22554 2.22972 2.24168 2.24978 2.26213 2.26847 2.27753 2.29740 2.29936 2.30865 2.33513 2.35446 2.37961 2.38387 2.40104 2.41341 2.42629 2.43418 2.44977 2.46158 2.46836 2.46988 2.47778 2.49647 2.49873 2.50924 2.52170 2.52989 2.54357 2.54943 2.57348 2.57823 2.59072 2.60049 2.61355 2.62285 2.62986 2.64382 2.64984 2.65131 2.65543 2.65781 2.66356 2.67640 2.69155 2.69509 2.69660 2.70889 2.71582 2.72028 2.72302 2.72646 2.73309 2.74702 2.75048 2.76508 2.78135 2.79390 2.81542 2.82817 2.85047 2.85390 2.86980 2.90380 2.93267 2.95929 3.00572 3.01332 3.01785 3.02389 3.03086 3.04872 3.06099 3.07177 3.08009 3.09370 3.10139 3.13139 3.14101 3.17001 3.18050 3.18226 3.19200 3.20735 3.22403 3.23149 3.25206 3.27962 3.29843 3.34073 3.36034 3.36678 3.39391 3.41622 3.46124 3.50333 3.56127 3.71098 3.73090 3.85733 3.85868 3.88709 4.44953 4.50067 4.54022 4.54392 4.54758 4.55319 4.56156 4.56706 4.59091 4.60571 4.63345 4.65068 4.66315 4.67737 4.68635 4.69767 4.72169 4.73581 4.78642 4.79625 4.85930 4.86646 4.88502 4.92731 4.97636 5.04189 5.18680 5.21445 5.22806
11.29018
1.2565 0.0133 0.0546
1.2578
|XX|YY|ZZ|XY|XZ|YZ|
-158.1840 -166.4322 -170.3755 -3.2015 -1.9878 0.4495
|XX|YY|ZZ|XY|XZ|YZ|
6.8133 -1.4350 -5.3783 -3.2015 -1.9878 0.4495
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
12.4355 27.6370 -20.4670 31.1748 8.2198 35.0464 -5.2591 -21.4388 33.2218 -1.3860
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-13477.7331 -5250.7033 -869.0216 90.5976 -192.4874 -119.9776 -84.5039 51.2529 5.9053 -3088.0342 -2599.4264 -1024.0256 57.1525 24.3165 -17.0760
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7.3447 15.0687 21.0392 30.1342 34.3272 35.8794 38.1358 55.7580 69.6386 77.7362 80.4601 126.1361 131.0385 143.9272 147.9389 189.8493 202.1859 211.9667 217.7567 225.4083 237.1775 250.4508 264.7518 274.0011 310.8204 316.4989 322.0321 344.6347 352.9973 363.6143 373.4878 465.8474 492.8254 500.5235 503.3826 509.8744 517.3111 555.7286 569.5567 580.6289 597.3483 603.0112 611.9495 645.1369 652.1116 657.9993 686.0772 703.5361 725.8625 748.6153 760.9609 772.6829 785.1664 796.3464 802.0150 848.6694 872.4105 879.1670 916.8941 918.0583 934.2332 963.9623 989.6981 1006.2149 1013.9814 1025.2375 1027.3740 1036.2803 1057.1339 1061.3921 1071.1706 1079.0162 1094.4975 1111.8154 1117.6815 1131.1144 1137.1822 1143.4617 1167.3182 1171.3444 1172.2477 1172.4765 1174.3414 1204.2510 1221.6820 1237.5655 1250.0616 1276.2773 1290.6547 1298.3612 1315.4589 1321.6628 1332.4686 1367.2509 1376.6932 1413.4323 1442.0832 1444.9774 1453.6429 1459.5095 1508.0019 1543.7168 1555.4079 1564.9287 1565.2501 1568.8630 1571.9075 1584.4698 1592.4102 1602.8741 1611.0040 1618.4667 1622.8852 1631.7234 1631.8582 1632.9351 1636.0842 1640.9340 1646.0982 1646.5528 1654.2586 1656.3564 1669.6364 1717.1661 1755.7325 1763.0111 1787.7133 1801.1644 1813.4788 1833.1055 1835.6052 1904.8579 1938.0058 3198.0804 3203.4973 3204.0337 3204.6625 3219.4357 3253.6456 3256.6219 3256.8165 3257.2457 3279.7199 3281.2342 3282.3859 3282.8050 3290.2682 3306.6258 3312.9250 3348.8016 3351.6714 3352.4431 3372.6419 3372.9622 3414.6495 3424.3757 3445.8384 3800.0097 3836.0535
3.6713 4.1662 4.5531 4.5647 1.0429 1.0467 1.0271 4.9423 6.5551 4.5890 5.4217 4.9688 3.6843 1.2530 3.0934 4.1388 3.5902 1.3072 3.1589 3.4738 3.4098 3.1282 4.1297 3.9053 3.5382 4.1423 3.8170 4.1048 3.7114 3.4772 5.8251 3.5985 3.6918 3.0283 3.4786 3.5570 4.8161 5.1100 3.8533 3.4781 4.3308 4.0509 3.4031 4.5043 4.0379 3.4819 1.6171 3.8192 5.2167 1.2849 2.4267 4.2672 3.8064 3.5335 3.3366 3.4007 3.6577 4.7477 1.2798 1.9207 6.7976 1.4343 1.3073 2.2320 1.6886 1.9950 1.8103 3.5543 3.8415 2.2304 1.3406 3.6216 2.1570 2.1506 2.2467 1.3879 2.2156 1.7838 1.5091 1.5213 1.6265 1.5406 1.5250 2.1901 2.5611 6.4055 3.1806 2.6157 1.4525 1.9237 1.7958 1.7776 1.9399 4.9237 3.4524 2.4351 1.6748 1.8649 1.5537 1.6706 2.4874 1.5423 1.6206 1.2854 1.2699 1.3020 1.3021 2.2730 2.4700 2.2076 2.2486 1.0461 1.1418 1.0456 1.0457 1.0513 1.1644 1.0494 1.2099 1.2232 1.1610 1.3874 1.9503 5.8454 2.3589 2.6717 3.6355 5.1932 5.9397 3.6757 3.0305 10.1042 6.4170 1.0433 1.0383 1.0374 1.0377 1.0367 1.0973 1.1014 1.1024 1.1024 1.1025 1.1015 1.1024 1.1022 1.1010 1.1046 1.0618 1.0916 1.0924 1.0888 1.0961 1.1086 1.0926 1.0945 1.0920 1.0793 1.0793
0.0001 0.0006 0.0012 0.0024 0.0007 0.0008 0.0009 0.0091 0.0187 0.0163 0.0207 0.0466 0.0373 0.0153 0.0399 0.0879 0.0865 0.0346 0.0883 0.1040 0.1130 0.1156 0.1705 0.1727 0.2014 0.2445 0.2332 0.2872 0.2725 0.2709 0.4787 0.4601 0.5283 0.4470 0.5193 0.5448 0.7594 0.9298 0.7365 0.6909 0.9105 0.8679 0.7508 1.1045 1.0117 0.8882 0.4485 1.1138 1.6194 0.4243 0.8279 1.5011 1.3826 1.3203 1.2645 1.4431 1.6402 2.1621 0.6339 0.9538 3.4956 0.7853 0.7544 1.3314 1.0229 1.2355 1.1258 2.2489 2.5294 1.4804 0.9063 2.4843 1.5224 1.5663 1.6536 1.0462 1.6881 1.3742 1.2116 1.2298 1.3168 1.2478 1.2391 1.8713 2.2521 5.7801 2.9283 2.5103 1.4256 1.9107 1.8309 1.8294 2.0293 5.4229 3.8552 2.8662 2.0521 2.2942 1.9343 2.0967 3.3328 2.1654 2.3101 1.8546 1.8331 1.8881 1.8955 3.3621 3.6902 3.3417 3.4384 1.6145 1.7718 1.6402 1.6407 1.6517 1.8365 1.6649 1.9316 1.9539 1.8719 2.2426 3.2032 10.1552 4.2843 4.8927 6.8456 9.9265 11.5091 7.2772 6.0161 21.6012 14.2002 6.2868 6.2781 6.2748 6.2791 6.3308 6.8443 6.8820 6.8892 6.8910 6.9871 6.9875 6.9981 6.9987 7.0228 7.1161 6.8663 7.2125 7.2302 7.2094 7.3456 7.4312 7.5062 7.5622 7.6391 9.1827 9.3573
0.0281 0.1106 0.3889 0.7594 0.0208 0.1699 0.2014 0.9171 6.2290 0.4037 4.1051 6.0673 2.4290 0.6551 1.9597 1.9847 4.5601 1.1525 5.3204 3.8092 0.3369 0.2075 2.2411 0.2800 1.6066 3.2303 3.3846 0.9259 8.1605 2.0859 3.2712 4.7414 16.5397 3.6971 2.8262 1.2651 6.7911 2.8832 15.3647 4.9212 9.9341 33.6321 24.8648 3.9160 8.5556 0.6079 89.1361 53.7277 9.7854 115.9832 3.6144 2.2650 14.3013 7.4355 7.1617 8.8184 32.3335 49.7060 25.1035 79.3017 14.4421 42.7820 1.3581 11.8924 3.9812 12.8363 10.1509 1.3038 0.0727 3.1137 1.2183 0.1937 11.0630 0.8042 12.8509 2.8169 4.0478 13.0085 0.1081 1.9991 4.7646 5.6653 5.0719 5.4687 7.6064 26.1455 1.9682 1.1475 0.0482 4.4055 0.6413 36.9522 0.8127 1.2418 20.1261 168.4018 9.7694 103.5364 42.4108 116.0743 36.1192 14.8094 13.4919 4.6846 2.3313 10.1863 2.8398 76.0105 23.0445 34.8920 193.6357 6.0362 31.3312 5.7024 6.0452 5.4006 23.8793 5.3196 92.4765 82.8804 100.4804 90.5273 9.7593 1037.3789 519.3722 91.8044 505.7356 68.8589 74.6241 134.1983 36.5219 733.6703 475.0782 32.4175 45.9177 31.6597 36.0339 14.8083 19.5578 21.3822 28.2586 40.1297 29.4010 13.1235 20.2390 31.4152 28.1678 27.3876 6.9401 30.5455 5.2446 14.1956 39.7524 0.3306 6.1110 1.0183 1.3251 187.7648 105.4970
2.4170 1.9355 3.3285 2.6706 0.2169 0.1542 0.0969 2.3208 1.6577 1.1835 3.3573 0.7377 1.6309 0.1525 0.0456 0.6920 1.1066 1.5633 0.8989 1.0372 3.8434 3.7347 1.3291 1.6367 0.5741 1.8189 0.6240 2.2157 1.4452 2.9062 0.7264 1.8863 1.4547 1.7020 3.1363 2.4309 3.1580 6.2362 3.1312 2.0407 20.7665 3.4082 5.4271 1.3541 0.4485 2.3642 3.2289 3.1872 2.0682 5.4971 0.7593 1.7792 2.5752 1.4772 1.6689 1.7012 2.4690 18.0757 0.6952 1.9392 1.9611 0.8347 1.5594 1.8502 4.2887 6.4160 4.9496 0.6346 9.3994 0.3750 1.2776 27.2814 5.0895 21.0983 6.7987 5.1460 2.8814 0.5042 1.0326 1.1560 1.4242 0.4881 0.2056 5.0197 3.9362 6.9658 2.7137 2.4561 4.8268 6.4660 1.2122 18.4208 5.6795 7.7453 15.0646 71.2105 6.2560 5.4370 3.3875 6.2097 7.5740 7.7992 9.1574 3.2902 11.0272 18.0358 20.1567 3.8374 4.0871 19.0601 23.7388 18.5920 14.1126 15.9790 25.0622 20.8366 20.1519 19.6706 9.0954 2.3213 12.3536 6.7381 10.4341 92.8612 4.5208 7.2201 67.1298 40.9788 50.6292 50.4529 9.9641 41.3536 23.1563 129.7061 104.8252 127.2194 217.9947 143.1059 85.8198 111.8608 74.4320 74.4082 73.7258 78.0905 50.9874 73.3786 72.4267 70.4361 73.4545 88.4681 89.3760 67.0675 169.6776 47.1096 48.5495 103.0711 34.2795 117.8231 47.4122
0.7478 0.7495 0.6859 0.7175 0.6443 0.7284 0.7199 0.7118 0.7182 0.7468 0.7307 0.7495 0.7415 0.7477 0.7441 0.5435 0.4092 0.3667 0.6330 0.3093 0.7191 0.7167 0.7484 0.7006 0.6400 0.2631 0.6942 0.2477 0.7282 0.7447 0.4359 0.4051 0.0674 0.3429 0.2982 0.5148 0.4853 0.7361 0.5278 0.7437 0.1019 0.0559 0.6398 0.6357 0.6831 0.6528 0.5441 0.5609 0.6305 0.2876 0.1433 0.5053 0.2048 0.4726 0.5124 0.3548 0.2678 0.0673 0.7427 0.5862 0.7347 0.3080 0.6292 0.7118 0.2578 0.2256 0.1655 0.4081 0.0992 0.5838 0.7491 0.1152 0.4457 0.1565 0.3962 0.6274 0.6280 0.4165 0.7251 0.5039 0.7441 0.7459 0.7380 0.2953 0.5134 0.3999 0.6908 0.3191 0.7071 0.4914 0.6313 0.1784 0.5609 0.3398 0.3727 0.2040 0.3661 0.5450 0.6637 0.2665 0.5000 0.3317 0.4286 0.4337 0.7370 0.3069 0.4495 0.4330 0.5490 0.6336 0.7142 0.7497 0.7002 0.7494 0.7452 0.7498 0.7123 0.7127 0.7488 0.7484 0.6964 0.7486 0.2859 0.1501 0.4828 0.2708 0.4596 0.4578 0.3838 0.7208 0.3333 0.3782 0.3103 0.0314 0.0764 0.0252 0.0104 0.0171 0.5855 0.7321 0.7447 0.7493 0.7347 0.7491 0.7500 0.7332 0.7010 0.7419 0.0778 0.4030 0.1986 0.7455 0.1755 0.7190 0.2611 0.2887 0.2323 0.1540 0.1734
0.8557 0.8568 0.8137 0.8355 0.7837 0.8429 0.8372 0.8317 0.8360 0.8550 0.8444 0.8568 0.8516 0.8556 0.8533 0.7042 0.5807 0.5366 0.7753 0.4725 0.8366 0.8350 0.8561 0.8239 0.7805 0.4166 0.8195 0.3970 0.8427 0.8537 0.6072 0.5766 0.1263 0.5107 0.4594 0.6797 0.6535 0.8480 0.6910 0.8530 0.1850 0.1059 0.7803 0.7773 0.8117 0.7900 0.7047 0.7187 0.7734 0.4467 0.2507 0.6713 0.3400 0.6419 0.6776 0.5238 0.4225 0.1261 0.8523 0.7392 0.8471 0.4710 0.7724 0.8316 0.4099 0.3682 0.2840 0.5797 0.1805 0.7372 0.8566 0.2065 0.6166 0.2707 0.5676 0.7710 0.7715 0.5881 0.8407 0.6702 0.8533 0.8545 0.8492 0.4559 0.6785 0.5713 0.8171 0.4838 0.8284 0.6589 0.7740 0.3029 0.7187 0.5073 0.5431 0.3389 0.5360 0.7055 0.7979 0.4208 0.6666 0.4982 0.6000 0.6050 0.8486 0.4697 0.6202 0.6043 0.7088 0.7757 0.8333 0.8570 0.8236 0.8567 0.8540 0.8570 0.8320 0.8323 0.8564 0.8561 0.8211 0.8562 0.4447 0.2610 0.6512 0.4262 0.6297 0.6281 0.5547 0.8378 0.5000 0.5489 0.4737 0.0608 0.1420 0.0491 0.0206 0.0336 0.7385 0.8453 0.8537 0.8567 0.8471 0.8566 0.8571 0.8461 0.8242 0.8518 0.1443 0.5745 0.3314 0.8542 0.2986 0.8365 0.4141 0.4480 0.3770 0.2669 0.2956
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
6 6 6 6 6 6 6 7 6 8 6 7 6 8 6 6 7 6 7 6 6 6 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 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 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
7702.6375 19413.5488 25252.6690
1.00000 -0.00051 0.00017 0.00051 1.00000 -0.00147 -0.00017 0.00147 1.00000
1
0.01124 0.00446 0.00343
0.23430 0.09296 0.07147
10.57 21.68 30.27 43.36 49.39 51.62 54.87 80.22 100.19 111.85 115.76 181.48 188.54 207.08 212.85 273.15 290.90 304.97 313.30 324.31 341.25 360.34 380.92 394.23 447.20 455.37 463.33 495.85 507.88 523.16 537.37 670.25 709.07 720.14 724.26 733.60 744.30 799.57 819.47 835.40 859.45 867.60 880.46 928.21 938.24 946.71 987.11 1012.23 1044.35 1077.09 1094.85 1111.72 1129.68 1145.76 1153.92 1221.05 1255.20 1264.93 1319.21 1320.88 1344.15 1386.93 1423.95 1447.72 1458.89 1475.09 1478.16 1490.98 1520.98 1527.11 1541.18 1552.46 1574.74 1599.65 1608.09 1627.42 1636.15 1645.19 1679.51 1685.30 1686.60 1686.93 1689.62 1732.65 1757.73 1780.58 1798.56 1836.28 1856.96 1868.05 1892.65 1901.58 1917.13 1967.17 1980.75 2033.61 2074.84 2079.00 2091.47 2099.91 2169.68 2221.06 2237.89 2251.58 2252.05 2257.24 2261.62 2279.70 2291.12 2306.18 2317.88 2328.61 2334.97 2347.69 2347.88 2349.43 2353.96 2360.94 2368.37 2369.02 2380.11 2383.13 2402.23 2470.62 2526.11 2536.58 2572.12 2591.47 2609.19 2637.43 2641.03 2740.67 2788.36 4601.32 4609.12 4609.89 4610.79 4632.05 4681.27 4685.55 4685.83 4686.45 4718.79 4720.96 4722.62 4723.22 4733.96 4757.50 4766.56 4818.18 4822.31 4823.42 4852.48 4852.94 4912.92 4926.91 4957.79 5467.37 5519.23
0.488970
0.515883
0.516827
0.425793
-1253.222168
-1253.195255
-1253.194311
-1253.285345
3.053295D-04
MUNgauss
RevisionA2.1
retrievium
10-Feb-2021
DUDE Cc1ccc(c(c1)NC(=O)Cn2c(=O)cc(nc2Nc3cc(cc(c3)C)C)C)C C67246400
RHF
6-31G(d)
(6D,10F)
C1
390.205576
|X|Y|Z|
101.434027 62.685645 25.854173
54.780687
22
|36.858105|
|12.605958|36.858105|
|7.542037|13.784800|36.858105|
|5.017159|7.939999|13.735182|36.858105|
|4.404952|6.770600|7.863175|13.778649|36.858105|
|5.022088|7.884229|6.878957|7.994365|13.576551|36.858105|
|7.588114|13.682626|7.977542|6.930851|7.865763|13.749703|36.858105|
|3.838595|5.113687|4.551630|5.199888|7.913135|13.448607|7.766664|53.358707|
|3.550904|4.328562|3.693351|3.917445|5.155328|7.640784|6.322666|19.278752|36.858105|
|3.888919|4.486073|3.618420|3.606504|4.404774|6.433632|6.537385|11.367404|15.786863|73.516695|
|2.764864|3.232127|2.909224|3.140317|3.994853|5.019814|4.220665|10.747176|12.482426|14.339682|36.858105|
|2.512593|2.908958|2.682274|2.917433|3.640347|4.298915|3.642948|8.253637|7.723585|10.638930|13.033798|53.358707|
|2.343070|2.751317|2.639992|2.973418|3.745210|4.097965|3.339314|7.514746|5.765921|7.967163|7.824991|18.478728|36.858105|
|2.405664|2.888631|2.832878|3.301676|4.308418|4.524285|3.503388|8.432988|5.713473|7.584185|7.171133|11.504669|15.736795|73.516695|
|2.075337|2.380827|2.311755|2.569822|3.088528|3.265573|2.781522|5.456327|4.163762|6.293255|5.132493|10.874633|13.313559|14.347200|36.858105|
|1.995703|2.237121|2.139277|2.314030|2.708466|2.921991|2.593509|4.760074|3.813595|6.101985|4.608872|9.676520|7.930001|9.563312|14.098143|36.858105|
|2.113405|2.340011|2.182083|2.310481|2.695787|3.021173|2.752109|4.970956|4.260171|7.095718|5.186870|11.088864|6.794739|8.444562|7.981691|14.005546|53.358707|
|2.368107|2.650709|2.421696|2.558904|3.053918|3.572181|3.228937|6.210637|5.810836|9.504477|7.662118|18.878173|7.879719|9.671425|7.018295|8.376199|20.122584|36.858105|
|2.479710|2.703753|2.402038|2.463755|2.881042|3.468113|3.306767|5.851621|5.843243|10.970154|6.906070|11.210524|5.268640|7.429721|4.682803|5.386588|11.248847|14.049140|53.358707|
|2.273311|2.399825|2.138570|2.154769|2.438527|2.860799|2.826059|4.530324|4.197002|8.228632|4.576290|7.071019|3.907832|5.740248|3.767137|4.525236|9.095834|7.718430|18.265313|36.858105|
|2.434144|2.499533|2.189005|2.153177|2.387672|2.820465|2.905262|4.284002|3.898733|8.153477|3.879903|5.606571|3.248653|4.977671|3.103149|3.567818|6.460760|5.345777|10.815998|13.794841|36.858105|
|2.166890|2.178342|1.931454|1.887020|2.050255|2.361295|2.451774|3.491229|3.040620|6.186537|3.035660|4.360239|2.664209|4.160942|2.614838|3.004662|5.163563|3.975427|7.035125|7.909456|13.675042|36.858105|
|1.884497|1.909058|1.723695|1.703584|1.850654|2.091908|2.130629|3.111754|2.666591|5.217234|2.764195|4.050110|2.528990|3.932481|2.549904|2.988884|5.088614|3.716824|6.209924|6.906820|7.978887|13.783611|36.858105|
|1.803897|1.860618|1.696462|1.702307|1.871734|2.105105|2.095285|3.197764|2.751658|5.225326|2.981386|4.505320|2.803154|4.274526|2.880843|3.487148|6.110244|4.289837|6.985079|7.935512|6.861590|7.869985|13.658177|36.858105|
|1.950188|2.048949|1.862601|1.888908|2.116024|2.409311|2.357189|3.768671|3.334587|6.254155|3.759212|5.898521|3.496405|5.160455|3.560321|4.437760|8.593312|6.142999|10.554181|13.696367|7.926448|6.831353|7.952297|13.787417|36.858105|
|1.579815|1.628621|1.505722|1.518517|1.658491|1.831024|1.809547|2.760451|2.316146|4.298470|2.532390|3.817544|2.475013|3.824489|2.601509|3.126021|5.125203|3.471058|5.215462|5.023149|4.443099|5.014911|7.565959|12.604709|7.574314|36.858105|
|2.219004|2.166482|1.909486|1.830984|1.949984|2.233598|2.382116|3.199366|2.717332|5.595117|2.613406|3.651271|2.291407|3.670404|2.233624|2.491708|4.079136|3.148295|5.282609|5.027995|7.576786|12.607185|7.547977|4.996913|4.430659|3.780098|36.858105|
|1.764378|1.944823|1.879908|2.016216|2.292040|2.416289|2.192313|3.765222|2.946042|4.866885|3.385922|6.209618|5.006620|6.978023|7.622917|12.697755|10.784493|5.291791|5.507964|3.777315|3.103379|2.756647|2.837278|3.326219|3.968108|3.145436|2.316109|36.858105|
|3.263415|4.403298|5.008986|7.582819|12.591545|7.464506|4.985546|9.080318|4.570432|6.656780|3.959441|5.090781|4.171556|9.232208|3.423334|2.870365|3.736568|3.049369|3.760867|2.326771|2.218893|1.916925|1.764159|1.815152|2.062576|1.629764|1.797675|2.426251|36.858105|
|17.542958|8.841259|5.911876|4.317690|3.955042|4.592301|6.700337|4.997282|3.523736|7.079523|2.754963|3.471007|2.351476|4.208613|2.105832|2.055296|2.995317|2.456901|3.546867|2.424687|2.652736|2.366132|2.028922|1.917845|2.062101|1.665848|2.459912|1.822898|3.020778|0.500000|
|17.548062|8.838024|5.843609|4.290394|3.952657|4.619529|6.797395|5.042910|3.527473|6.995532|2.763424|3.344801|2.263808|4.131799|1.994792|1.923729|2.792395|2.316179|3.348292|2.259267|2.424655|2.163980|1.881171|1.797774|1.940098|1.574721|2.222575|1.698649|3.020181|0.302355|0.500000|
|17.577082|8.838098|7.233458|4.742694|3.940314|4.168639|5.581991|4.437363|2.993306|5.681928|2.415596|3.032602|2.114041|3.875578|1.898590|1.824447|2.600664|2.107464|2.972230|2.023900|2.156156|1.951276|1.717706|1.646090|1.764153|1.457455|2.008122|1.633820|3.015064|0.301706|0.301663|0.500000|
|6.955708|8.915606|17.709289|8.925086|5.624037|4.954614|5.653939|4.928859|3.062493|5.402840|2.499401|3.178759|2.310518|4.373896|2.064805|1.927529|2.667070|2.142905|2.902257|1.932300|1.989141|1.783340|1.600337|1.568281|1.702531|1.402556|1.781821|1.721190|4.099761|0.152868|0.150227|0.220778|0.500000|
|4.093251|5.656460|8.944428|17.705383|8.978174|5.670118|4.981054|5.729258|3.290429|5.378254|2.766197|3.567165|2.732578|5.425187|2.412611|2.164909|2.897709|2.315127|3.006141|1.952739|1.941616|1.722221|1.571765|1.575950|1.737696|1.420492|1.672493|1.915285|7.084756|0.100020|0.099261|0.112973|0.216589|0.500000|
|7.066128|8.925327|5.673227|4.989348|5.625180|8.958593|17.810805|9.676793|6.979791|15.158853|4.490576|5.144919|3.304702|5.975966|2.756727|2.627858|3.904842|3.433278|5.003721|3.143693|3.301183|2.742755|2.337671|2.275390|2.565300|1.937326|2.673456|2.212864|4.073506|0.189763|0.194987|0.141236|0.124332|0.108124|0.500000|
|3.277053|4.255696|4.057345|4.886319|7.546798|9.240732|5.741866|25.985683|9.641007|10.910110|7.838716|8.722817|6.564285|15.011111|4.506844|3.719401|5.061687|4.540091|5.489958|3.129479|2.886317|2.384485|2.169046|2.264056|2.675575|1.983087|2.167772|2.911827|7.964093|0.086999|0.087688|0.079848|0.092038|0.115425|0.144510|0.500000|
|2.596496|3.061314|2.835056|3.135320|4.030073|4.799201|3.898859|10.083188|8.786591|10.614823|17.700595|12.617781|7.713508|14.954622|4.966019|4.208115|5.982781|5.790660|6.911830|3.697506|3.193344|2.602636|2.417935|2.613400|3.206290|2.286905|2.280463|3.175502|4.221052|0.070547|0.072282|0.063894|0.067924|0.077829|0.110801|0.235415|0.500000|
|2.614093|2.949696|2.624035|2.755728|3.361647|4.169061|3.759518|7.945495|8.965798|13.571462|17.675879|12.438358|5.830736|9.337799|4.344927|4.172806|6.710517|7.229394|10.462618|5.076144|4.228431|3.281553|2.991334|3.245965|4.144148|2.726685|2.783270|3.175283|3.273268|0.072857|0.073898|0.063546|0.063588|0.067953|0.115233|0.154370|0.301490|0.500000|
|1.945598|2.232260|2.211652|2.486475|2.951075|3.003807|2.553874|4.845257|3.538096|5.395322|4.171652|7.731004|8.871051|12.800337|17.785099|8.927679|7.701300|5.032553|5.045879|3.119155|2.653104|2.294028|2.252982|2.517612|3.004720|2.327793|1.997417|6.894010|3.379326|0.054496|0.051785|0.049994|0.055349|0.066068|0.069232|0.112802|0.117294|0.099703|0.500000|
|2.800671|3.064117|2.653669|2.691966|3.171907|3.981307|3.868119|6.821658|7.492493|15.736568|7.901187|10.534780|4.974216|7.407482|4.177916|4.475952|8.250593|9.495043|25.954653|9.344734|7.579220|4.902248|4.109010|4.320163|5.817988|3.308091|3.899755|3.445953|2.952405|0.081808|0.077782|0.067323|0.064705|0.065955|0.123924|0.124200|0.152316|0.250938|0.094357|0.500000|
|2.813080|2.870814|2.454253|2.379745|2.637127|3.193066|3.384348|4.783598|4.416029|9.881987|4.092010|5.674708|3.275885|5.112171|3.037213|3.366971|5.883475|5.084376|9.997440|8.947052|17.689322|8.883992|5.658562|4.943951|5.642615|3.551174|7.029861|2.885530|2.389547|0.086494|0.077815|0.068034|0.061468|0.058825|0.110038|0.086977|0.092381|0.121783|0.072470|0.229260|0.500000|
|1.747204|1.753355|1.592783|1.568393|1.685978|1.884734|1.928333|2.765533|2.326130|4.520205|2.392350|3.469198|2.218552|3.499548|2.249379|2.600465|4.260531|3.079502|4.936933|4.967471|5.660849|8.945910|17.691020|8.910765|5.657213|7.050765|6.997659|2.526826|1.609377|0.052220|0.048500|0.044620|0.041412|0.040434|0.058372|0.053749|0.059135|0.071336|0.056110|0.092960|0.124234|0.500000|
|1.847363|1.962541|1.805285|1.854099|2.091390|2.353832|2.257948|3.730238|3.262112|5.887188|3.853460|6.250440|3.773361|5.481063|3.946317|5.062900|9.790074|6.508611|9.651786|8.921927|5.652008|4.934960|5.648911|8.926556|17.776404|7.001191|3.546735|4.530975|2.077487|0.053673|0.051007|0.046641|0.045819|0.047661|0.067323|0.075112|0.093128|0.117349|0.091829|0.146193|0.124379|0.124252|0.500000|
|1.527279|1.572745|1.463062|1.475915|1.602578|1.753451|1.732637|2.616487|2.162568|3.994067|2.334205|3.553895|2.354055|3.647885|2.518736|3.042203|4.857257|3.200850|4.662890|4.361745|3.989151|4.547355|6.561591|8.849760|6.023860|17.535902|3.584251|3.176517|1.578086|0.044853|0.042026|0.039336|0.038010|0.038517|0.051139|0.052364|0.058907|0.068457|0.063314|0.082952|0.090750|0.182915|0.157352|0.500000|
|1.537356|1.598812|1.486542|1.511810|1.661229|1.826074|1.782914|2.781299|2.329189|4.246299|2.610420|3.973653|2.597301|3.993622|2.759328|3.337100|5.403020|3.597524|5.222481|4.747744|3.970565|4.167091|5.580766|8.831927|7.252827|17.580863|3.217613|3.384635|1.650630|0.044685|0.042588|0.039431|0.038390|0.039386|0.052715|0.056092|0.066124|0.078211|0.068594|0.090825|0.090391|0.141392|0.221510|0.301918|0.500000|
|1.512041|1.545285|1.427145|1.431451|1.553294|1.712685|1.706082|2.561919|2.141027|4.000034|2.317611|3.402144|2.214695|3.479944|2.292294|2.677165|4.291832|2.999128|4.553038|4.259681|3.978767|4.650507|6.895245|8.836652|5.786089|17.553707|3.694841|2.674249|1.520621|0.044230|0.042110|0.038857|0.037081|0.037243|0.050859|0.050961|0.058615|0.069792|0.057570|0.082779|0.090505|0.201359|0.148141|0.302212|0.301555|0.500000|
|2.371654|2.300993|2.023185|1.926156|2.036441|2.328590|2.507536|3.281393|2.748225|5.667330|2.582883|3.634547|2.305377|3.703979|2.251578|2.498852|4.043715|3.104837|5.078157|4.615979|6.766118|8.842092|5.865401|4.280252|3.970554|3.334438|17.547081|2.326019|1.861190|0.074286|0.065113|0.059613|0.052537|0.048786|0.077871|0.061464|0.062615|0.074772|0.056121|0.105292|0.192977|0.151614|0.090471|0.090376|0.080423|0.088757|0.500000|
|1.988447|1.936257|1.728797|1.662073|1.757869|1.983009|2.100219|2.827143|2.361689|4.754207|2.301601|3.228905|2.065361|3.326035|2.038838|2.275456|3.655521|2.757435|4.472260|4.175160|5.576980|8.838146|7.242799|4.735343|3.963427|3.809639|17.581778|2.161442|1.635243|0.060758|0.055339|0.050620|0.045188|0.042540|0.064540|0.053800|0.056689|0.067875|0.051185|0.090205|0.140710|0.222660|0.090284|0.102325|0.088428|0.106803|0.301701|0.500000|
|2.325083|2.239184|1.950893|1.854058|1.969531|2.275497|2.463727|3.245786|2.773013|5.822889|2.632220|3.567505|2.227015|3.610587|2.132121|2.334678|3.788304|3.000387|5.084686|4.601699|6.713712|8.842523|5.896051|4.294186|3.975398|3.345325|17.543608|2.144279|1.799763|0.071555|0.065690|0.058129|0.050557|0.046840|0.077989|0.060552|0.063909|0.078800|0.053076|0.108114|0.189979|0.152814|0.090587|0.086525|0.081260|0.092615|0.302293|0.301687|0.500000|
|1.653098|1.802875|1.734226|1.844249|2.082099|2.207213|2.026356|3.437293|2.728252|4.565404|3.177192|5.628177|4.322455|6.171473|5.946878|8.966502|9.684023|4.894873|5.334522|3.789139|3.068272|2.777583|2.947904|3.573244|4.233226|3.509873|2.308820|17.561606|2.188412|0.047411|0.044573|0.042577|0.044300|0.048683|0.057328|0.073300|0.083102|0.085361|0.150272|0.091646|0.077605|0.073188|0.140936|0.098326|0.108651|0.081809|0.063416|0.060433|0.059322|0.500000|
|1.786874|1.954397|1.884719|2.001644|2.247643|2.372406|2.184990|3.621349|2.829741|4.777035|3.127997|5.586958|4.320516|6.182954|5.957601|8.967712|9.733949|4.895032|5.358402|3.832981|3.232922|2.909117|2.990988|3.447947|4.000716|3.232664|2.452019|17.569197|2.337986|0.051769|0.047520|0.046030|0.048129|0.052775|0.061384|0.076408|0.080232|0.081897|0.150947|0.093747|0.083280|0.074205|0.121260|0.093130|0.093880|0.075833|0.069247|0.063683|0.062150|0.302841|0.500000|
|1.687092|1.867820|1.831480|1.984009|2.246743|2.317190|2.084471|3.570796|2.716243|4.437599|3.088597|5.474102|4.697338|6.874787|7.244193|8.852064|7.781942|4.314184|4.611234|3.136048|2.658611|2.389494|2.444073|2.800713|3.246953|2.692773|2.056001|17.604015|2.427174|0.048087|0.045007|0.043705|0.046774|0.052952|0.057703|0.077890|0.082810|0.079543|0.216200|0.082886|0.069907|0.061454|0.101195|0.075796|0.080252|0.065034|0.057598|0.053636|0.053347|0.299603|0.299403|0.500000|
|3.011137|3.934704|4.294175|5.914276|8.786365|6.557715|4.532884|8.969934|4.602352|6.565104|4.153410|5.126582|4.198522|9.718231|3.365700|2.800931|3.652150|3.009268|3.718498|2.285722|2.159119|1.866878|1.728522|1.789847|2.039895|1.614242|1.742531|2.358088|17.519225|0.076991|0.079755|0.077180|0.099855|0.154746|0.106831|0.233532|0.129896|0.095434|0.092266|0.081129|0.064135|0.043807|0.057514|0.043158|0.045688|0.041972|0.049601|0.044130|0.048712|0.059809|0.062257|0.065552|0.500000|
|3.004965|3.924278|4.264357|5.850718|8.770719|6.616718|4.543130|9.139164|4.765897|6.807521|4.290110|5.854324|5.099133|11.589832|4.147711|3.355747|4.259292|3.443922|4.100294|2.507914|2.355295|2.020451|1.866969|1.938444|2.224481|1.737779|1.871499|2.788555|17.550951|0.079604|0.077133|0.076754|0.099087|0.152455|0.107278|0.238384|0.125707|0.096143|0.114556|0.087965|0.069900|0.047071|0.062654|0.046865|0.049050|0.044666|0.053885|0.047228|0.051540|0.068598|0.074255|0.077898|0.302445|0.500000|
|3.032163|3.972388|4.790190|7.353308|8.890288|5.548709|4.173433|6.615157|3.636062|5.532111|3.240058|4.258135|3.500259|7.500532|3.020176|2.567858|3.312580|2.638028|3.275646|2.073700|1.991507|1.747615|1.618952|1.660710|1.863522|1.505793|1.653003|2.231913|17.595048|0.077749|0.077460|0.080178|0.114422|0.228945|0.096008|0.152550|0.095410|0.076737|0.084862|0.070598|0.059194|0.041356|0.052157|0.040735|0.042327|0.039157|0.047642|0.042094|0.045885|0.056082|0.060087|0.062776|0.302913|0.302461|0.500000|
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