Version2.0
2020-07-29T13:42:37Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
09-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(C)c1ccc(cc1)NC(=O)[C@H](c2ccccc2)N3CCc4c3cccc4 C03614331
RHF
6-31G(d)
(6D,7F)
CC(C)c1ccc(cc1)NC(=O)[C@H](c2ccccc2)N3CCc4c3cccc4
C01[X(C25H26N2O1)]
156
C1
472
O=C([C@@H](N1CCc2c1cccc2)c1ccccc1)Nc1ccc(cc1)C(C)C
O=C([C@@H](N1CCc2c1cccc2)c1ccccc1)Nc1ccc(cc1)C(C)C
CC(C)c1ccc(NC(=O)[C@@H](N2CCc3ccccc23)c4ccccc4)cc1
InChIKey=PTMMVDCKMHYHDW-DEOSSOPVSA-N
InChI=1S/C25H26N2O/c1-18(2)19-12-14-22(15-13-19)26-25(28)24(21-9-4-3-5-10-21)27-17-16-20-8-6-7-11-23(20)27/h3-15,18,24H,16-17H2,1-2H3,(H,26,28)/t24-/m0/s1
InChI=1/C25H26N2O/c1-18(2)19-12-14-22(15-13-19)26-25(28)24(21-9-4-3-5-10-21)27-17-16-20-8-6-7-11-23(20)27/h3-15,18,24H,16-17H2,1-2H3,(H,26,28)/t24-/m0/s1/f/h26H
CC(C)c1ccc(cc1)NC(=O)[C@H](c2ccccc2)N3CCc4c3cccc4
C01[X(C25H26N2O1)]
156
C01
472
O=C([C@@H](N1CCc2c1cccc2)c1ccccc1)Nc1ccc(cc1)C(C)C
O=C([C@@H](N1CC[C]2[C]1[CH][CH][CH][CH]2)[C]1[CH][CH][CH][CH][CH]1)N[C]1[CH][CH][C]([CH][CH]1)C(C)C
CC(C)[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@H]([C]2[CH][CH][CH][CH][CH]2)N3CC[C]4[CH][CH][CH][CH][C]34
InChIKey=PTMMVDCKMHYHDW-DEOSSOPVSA-N
InChI=1S/C25H26N2O/c1-18(2)19-12-14-22(15-13-19)26-25(28)24(21-9-4-3-5-10-21)27-17-16-20-8-6-7-11-23(20)27/h3-15,18,24H,16-17H2,1-2H3,(H,26,28)/t24-/m0/s1
InChI=1/C25H26N2O/c1-18(2)19-12-14-22(15-13-19)26-25(28)24(21-9-4-3-5-10-21)27-17-16-20-8-6-7-11-23(20)27/h3-15,18,24H,16-17H2,1-2H3,(H,26,28)/t24-/m0/s1/f/h26H
2438.7396221027
-1145.6309772
1-A
15214.7308
99
373
472
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.12352 0.13957 0.14326 0.15235 0.15360 0.16604 0.20205 0.22466 0.22756 0.24736 0.25409 0.25667 0.25889 0.26578 0.28764 0.29512 0.29795 0.30168 0.30197 0.30514 0.31300 0.31682 0.32318 0.33402 0.33635 0.34217 0.34490 0.34611 0.34985 0.35336 0.35652 0.36302 0.36922 0.37414 0.37929 0.38151 0.38760 0.39904 0.39969 0.41199 0.42784 0.43295 0.44512 0.45304 0.46088 0.46811 0.47775 0.48889 0.49397 0.49830 0.51350 0.51689 0.52052 0.52829 0.53494 0.54383 0.55322 0.57128 0.57422 0.59741 0.63539 0.66400 0.67941 0.68335 0.69892 0.72228 0.72873 0.73008 0.73306 0.73830 0.73973 0.74984 0.75467 0.75592 0.76188 0.77323 0.77501 0.77838 0.78292 0.78986 0.79311 0.79542 0.79914 0.80783 0.81486 0.82613 0.82981 0.83257 0.83472 0.83595 0.84141 0.84211 0.84617 0.84677 0.85180 0.85759 0.86064 0.87468 0.87904 0.88835 0.89933 0.90591 0.90809 0.91720 0.92773 0.93252 0.94043 0.95536 0.95987 0.97082 0.97527 0.98186 0.99124 0.99853 1.01232 1.02035 1.03264 1.04185 1.05237 1.06123 1.07269 1.07886 1.08648 1.08986 1.09371 1.10234 1.10512 1.10725 1.11395 1.11563 1.11848 1.12151 1.12425 1.12743 1.13203 1.13443 1.14498 1.14908 1.15407 1.16892 1.17264 1.17786 1.17839 1.18456 1.18536 1.19294 1.19415 1.20318 1.21572 1.21719 1.22045 1.22582 1.22995 1.23185 1.24340 1.24942 1.25413 1.26426 1.26935 1.27912 1.28338 1.29230 1.29833 1.30988 1.32456 1.33051 1.34288 1.36048 1.36488 1.37486 1.38839 1.39837 1.40863 1.42114 1.42463 1.43202 1.43914 1.44063 1.44803 1.46347 1.48468 1.49323 1.49790 1.50945 1.52512 1.54403 1.57467 1.58620 1.60079 1.62040 1.63696 1.63833 1.66013 1.67199 1.69062 1.70474 1.70846 1.71439 1.72218 1.72732 1.73079 1.74426 1.75256 1.75919 1.76556 1.76731 1.78127 1.78559 1.78849 1.79452 1.79660 1.79953 1.80101 1.83729 1.85941 1.88659 1.90505 1.93937 1.94629 1.97504 1.98575 2.02575 2.03239 2.03553 2.06416 2.07465 2.08559 2.09398 2.09856 2.12163 2.12449 2.13050 2.13690 2.15471 2.16343 2.17432 2.18014 2.18696 2.19774 2.20552 2.21642 2.22602 2.23001 2.23468 2.24890 2.26698 2.27310 2.28487 2.29570 2.31176 2.31668 2.32051 2.32411 2.33098 2.33740 2.35089 2.35950 2.36850 2.37452 2.40001 2.40729 2.41291 2.41430 2.43713 2.44688 2.46165 2.46392 2.47087 2.47665 2.48182 2.48963 2.49694 2.50854 2.51846 2.52724 2.53608 2.53862 2.54971 2.56084 2.58258 2.60648 2.60802 2.61339 2.62005 2.63363 2.63841 2.64826 2.65513 2.65881 2.66293 2.66512 2.67939 2.69555 2.70116 2.72494 2.73049 2.74615 2.77186 2.78656 2.81908 2.84346 2.86315 2.86530 2.87590 2.89889 2.92260 2.92792 2.93818 2.95399 2.97144 2.99111 3.00518 3.01746 3.01862 3.03099 3.04415 3.05903 3.07468 3.08208 3.08661 3.10281 3.11870 3.12548 3.12914 3.14107 3.14979 3.15251 3.19366 3.20523 3.21126 3.25018 3.27576 3.28039 3.31748 3.32275 3.35501 3.38968 3.42436 3.45761 3.46803 3.62347 3.72263 3.83104 3.85247 3.86706 4.52325 4.53373 4.54029 4.54840 4.55021 4.55269 4.56116 4.57567 4.61413 4.64241 4.64815 4.65500 4.71690 4.71759 4.74989 4.75523 4.76771 4.82295 4.84904 4.85913 4.91218 4.94036 4.99268 5.03316 5.11925 5.18148 5.20523 5.21737
11.02297
0.9924 -0.2810 -2.8276
3.0098
|XX|YY|ZZ|XY|XZ|YZ|
-160.2015 -157.9109 -160.8379 -0.9926 -0.9673 -2.8111
|XX|YY|ZZ|XY|XZ|YZ|
-0.5514 1.7392 -1.1878 -0.9926 -0.9673 -2.8111
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
78.1146 20.6347 0.3941 -53.4294 -19.9473 2.3707 11.1299 10.3783 13.8619 7.4723
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-16075.8899 -3317.6066 -1056.2070 114.6009 211.8824 -23.2591 -37.0353 -45.0767 -8.8275 -3323.6435 -2858.9234 -758.3495 10.5229 -52.1782 -53.0635
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
9.9554 17.7840 24.8903 41.4180 50.2947 54.4240 58.1340 62.4750 108.7850 122.1960 156.2585 164.9866 178.9625 181.7558 232.8199 237.5515 251.5847 258.9616 279.0676 283.4251 301.0214 324.7607 357.7114 380.7391 392.9396 454.5052 456.1236 467.2187 468.3399 492.5887 496.7925 546.5061 558.3223 583.6958 602.8792 608.6315 613.1854 625.4132 659.3893 678.0954 698.3847 716.0222 768.6362 774.5614 800.0856 805.4999 815.3898 820.5069 847.8405 859.2982 876.3379 912.7440 930.9669 935.7220 948.0225 956.6483 961.5148 963.1096 965.1152 981.0335 1012.5461 1036.8131 1041.2167 1051.4576 1060.2721 1076.3317 1076.8732 1090.7622 1102.3702 1103.8607 1107.5983 1113.8253 1120.0825 1127.5089 1130.5679 1153.7435 1163.5035 1182.4019 1185.5827 1198.6752 1210.6462 1218.1471 1225.1873 1231.2522 1252.7151 1271.3897 1286.9412 1290.3246 1300.6986 1302.6729 1308.1800 1318.7024 1319.4411 1339.8216 1344.8918 1355.1200 1356.0759 1390.0366 1424.2254 1426.9465 1448.0713 1453.0007 1479.1171 1479.5269 1499.3703 1507.2276 1541.6121 1545.5109 1553.7725 1568.4764 1582.0969 1621.0883 1626.7857 1632.1932 1635.6081 1638.1278 1647.7350 1652.4246 1654.8378 1668.2173 1678.4527 1692.1552 1718.1375 1786.4586 1792.7455 1794.8445 1808.8546 1811.4432 1823.5867 1962.5561 3136.7402 3142.1509 3197.7205 3201.7883 3205.0943 3207.8963 3255.3823 3264.0937 3264.6334 3270.2608 3273.3215 3338.4206 3342.7333 3346.8064 3350.9518 3358.2472 3359.6971 3361.1952 3370.3693 3372.7422 3381.8915 3386.2536 3415.2386 3419.9778 3462.9091 3891.9831
4.0993 3.8875 4.4159 3.6710 3.7603 4.0271 4.1715 4.9917 4.7390 4.3686 4.6292 5.1261 2.8640 3.3508 4.2641 3.1432 1.1033 2.8990 3.1406 1.3320 4.4432 3.9584 4.1084 3.9435 4.6253 3.1134 2.9393 3.0793 3.7243 3.7419 3.2873 2.9828 1.3930 4.0977 3.6843 3.6492 3.1197 3.4781 4.7900 6.3533 6.2285 3.4393 3.4945 2.5035 4.6299 2.8440 3.5923 2.1633 1.4932 2.4726 3.6929 4.3809 1.4463 4.6324 3.2701 1.2538 2.1263 1.4646 2.5984 1.4658 1.1493 1.8704 1.5721 1.6623 1.9232 2.6164 1.3581 6.0988 1.3640 1.3078 1.3496 2.9874 2.8383 1.3858 2.1612 2.5573 1.9022 1.8217 1.7311 2.2682 1.8930 2.2848 2.1147 2.2463 2.4226 2.4800 2.1211 2.4247 1.1515 1.8947 1.4912 1.2276 1.4819 1.7009 2.0604 1.4411 2.6260 2.3207 2.2746 1.3299 1.5957 1.5009 1.5247 1.3299 1.3434 1.5053 1.4991 1.5595 1.2650 1.4203 1.8378 2.1146 1.8120 1.0464 1.3135 1.0498 1.0512 1.0634 2.2712 2.1613 1.1562 2.2133 2.3327 5.2466 6.1423 3.6338 5.2727 5.9882 5.4735 8.7548 1.0807 1.0787 1.0360 1.0615 1.0599 1.0677 1.1032 1.0989 1.1022 1.1032 1.1029 1.0895 1.0887 1.0914 1.0878 1.0914 1.0888 1.0919 1.0941 1.0935 1.0971 1.0979 1.0941 1.0930 1.0934 1.0780
0.0002 0.0007 0.0016 0.0037 0.0056 0.0070 0.0083 0.0115 0.0330 0.0384 0.0666 0.0822 0.0540 0.0652 0.1362 0.1045 0.0411 0.1145 0.1441 0.0630 0.2372 0.2460 0.3097 0.3368 0.4208 0.3789 0.3603 0.3960 0.4813 0.5349 0.4780 0.5249 0.2558 0.8226 0.7890 0.7964 0.6911 0.8015 1.2271 1.7212 1.7899 1.0389 1.2164 0.8849 1.7462 1.0872 1.4072 0.8581 0.6324 1.0757 1.6709 2.1504 0.7386 2.3897 1.7316 0.6761 1.1582 0.8005 1.4260 0.8311 0.6943 1.1846 1.0042 1.0828 1.2738 1.7859 0.9279 4.2752 0.9766 0.9389 0.9755 2.1836 2.0980 1.0380 1.6276 2.0056 1.5172 1.5006 1.4336 1.9202 1.6347 1.9975 1.8703 2.0063 2.2399 2.3618 2.0698 2.3785 1.1478 1.8943 1.5036 1.2577 1.5200 1.7990 2.1957 1.5592 2.8452 2.6420 2.7184 1.5954 1.9714 1.8670 1.9654 1.7152 1.7794 2.0148 2.0991 2.1948 1.7993 2.0586 2.7103 3.2740 2.8253 1.6424 2.0703 1.6597 1.6816 1.7107 3.6646 3.5439 1.9192 3.7340 4.0572 9.8653 11.6311 6.8970 10.1646 11.5771 10.7243 19.8674 6.2649 6.2747 6.2415 6.4113 6.4148 6.4734 6.8885 6.8982 6.9209 6.9512 6.9623 7.1543 7.1677 7.2024 7.1965 7.2521 7.2411 7.2678 7.3223 7.3290 7.3930 7.4176 7.5189 7.5323 7.7255 9.6204
0.1131 0.3262 0.0732 0.4000 0.2534 0.7740 0.1001 0.5596 1.7600 5.7964 0.8889 3.5676 2.0081 0.3832 3.0956 1.7589 0.3250 5.5911 1.6182 0.2426 3.0109 0.0881 18.8811 2.1700 3.4665 1.4359 0.1278 4.0279 0.2628 1.3821 2.2380 25.2536 68.8982 6.4614 3.7189 10.6799 4.7584 1.7994 1.1252 0.8331 0.5155 5.8749 4.9658 17.2668 4.5981 6.4192 4.0729 48.8601 53.2437 21.3107 10.9283 24.5831 20.6281 15.0357 5.8454 0.0224 8.1441 38.8925 0.2256 2.8159 0.8756 3.1618 0.0562 3.1486 8.4394 3.4410 0.3134 0.3849 0.1926 0.1845 1.2576 2.3836 5.3997 1.3972 4.6138 18.1724 12.4726 2.4707 2.5600 8.2593 24.5973 0.0658 1.0065 10.9463 23.6776 41.8235 41.1675 21.0088 2.2720 8.8843 25.2880 4.8499 31.6464 1.5009 35.6340 9.5168 31.9263 189.2727 231.5380 5.0382 30.5721 66.5370 8.0215 2.1798 24.2736 4.0249 22.6044 4.4273 2.3590 22.0725 87.2943 21.1365 29.4507 0.0026 3.1471 1.6800 6.9212 4.7212 110.7344 16.4502 16.3796 30.8089 609.2047 3.4893 5.7732 118.7692 7.8332 46.9042 43.1039 188.1533 10.5836 123.1671 31.8737 33.4974 24.2256 41.9137 0.1582 37.4742 126.4499 32.2002 49.1946 25.7427 14.0326 16.4312 4.2773 22.0503 2.5668 24.4663 21.8035 34.6789 47.3013 35.5922 2.4158 7.4042 1.3292 25.6006
3.1824 1.7710 4.3674 3.6625 11.3743 1.2200 3.3211 2.2777 1.0487 1.9679 1.8913 0.4598 2.0577 2.1455 7.0129 0.2254 0.3298 1.3808 0.4781 0.0778 2.4220 2.5994 0.3745 0.5711 0.6867 0.7009 0.1299 1.9592 1.3700 3.7065 0.9153 0.2624 0.9932 2.8960 4.2747 2.4621 0.5177 0.8834 3.5575 4.3173 8.4779 0.8493 10.7592 5.6914 1.8699 1.2872 1.8553 7.1333 2.0228 11.3607 14.4910 3.2956 3.0560 14.1953 4.1985 2.3347 9.3149 1.9850 8.8332 2.5723 0.4593 1.9126 8.8599 1.3856 2.1164 8.8045 2.2974 26.5389 0.1926 0.3878 0.9464 1.8440 21.9213 0.9954 10.2151 5.6992 6.7875 0.6791 1.1420 4.1981 2.8320 3.7029 6.2631 9.3634 3.5393 3.3788 10.2483 2.6648 4.5310 10.0763 9.9655 21.4217 7.4309 3.9511 18.8529 6.0585 1.7101 71.4367 18.0620 3.2058 1.0584 6.2482 10.1945 11.9555 0.4739 2.3666 9.0674 6.5230 1.2479 1.3388 4.2296 1.4365 7.7715 26.4900 12.7544 5.0895 35.4713 5.4659 8.8764 0.5543 9.6978 4.8773 27.0802 8.4754 6.5343 2.1051 34.1552 40.4675 233.5448 43.1015 12.0944 94.6581 1.4774 105.9042 198.9116 125.7682 7.0903 105.9750 210.5159 36.7795 73.6165 48.8519 35.9876 70.9983 61.1463 80.2745 79.0086 106.3819 102.3543 81.9713 226.5247 242.8498 65.1377 95.5156 48.5357 54.5440
0.7481 0.7482 0.7480 0.7469 0.7485 0.7435 0.7500 0.7498 0.6714 0.7489 0.2928 0.7470 0.6580 0.5250 0.7094 0.6566 0.7164 0.7075 0.4416 0.4643 0.4765 0.4166 0.3944 0.6340 0.2200 0.7238 0.6891 0.4065 0.7498 0.3438 0.0993 0.3633 0.7222 0.1616 0.7274 0.7130 0.7498 0.7481 0.6624 0.7410 0.5975 0.6103 0.0336 0.0725 0.7495 0.1826 0.7039 0.5490 0.2931 0.0687 0.1720 0.2362 0.4709 0.0075 0.7450 0.7330 0.0094 0.6262 0.7489 0.3301 0.7500 0.3942 0.7499 0.4059 0.6151 0.4898 0.7472 0.0999 0.1995 0.3631 0.7498 0.0853 0.1544 0.7491 0.0794 0.3391 0.3376 0.7402 0.7299 0.4112 0.2086 0.2822 0.7499 0.5894 0.1362 0.6300 0.0852 0.7294 0.7098 0.2269 0.7293 0.1785 0.4507 0.2488 0.2663 0.7447 0.7035 0.2268 0.2797 0.7445 0.7117 0.2577 0.2440 0.7498 0.7224 0.1960 0.3267 0.5782 0.7499 0.5997 0.5484 0.6221 0.6786 0.7500 0.5498 0.7499 0.7299 0.3163 0.5242 0.5885 0.5814 0.2932 0.4041 0.7457 0.7189 0.6259 0.6407 0.5451 0.4126 0.2551 0.7464 0.1774 0.7422 0.2579 0.0471 0.1710 0.7500 0.4911 0.5792 0.7497 0.7269 0.5164 0.5371 0.3364 0.4888 0.3496 0.6757 0.7338 0.1866 0.7434 0.1913 0.1150 0.1510 0.1980 0.2238 0.1518
0.8559 0.8559 0.8559 0.8551 0.8561 0.8529 0.8571 0.8570 0.8034 0.8564 0.4530 0.8552 0.7937 0.6885 0.8300 0.7927 0.8348 0.8287 0.6127 0.6341 0.6455 0.5882 0.5657 0.7760 0.3607 0.8398 0.8160 0.5780 0.8570 0.5117 0.1807 0.5330 0.8387 0.2782 0.8422 0.8325 0.8570 0.8559 0.7969 0.8513 0.7481 0.7580 0.0650 0.1353 0.8568 0.3089 0.8262 0.7088 0.4533 0.1286 0.2935 0.3821 0.6403 0.0149 0.8539 0.8460 0.0186 0.7702 0.8564 0.4964 0.8571 0.5655 0.8571 0.5775 0.7617 0.6576 0.8553 0.1816 0.3326 0.5327 0.8570 0.1571 0.2674 0.8566 0.1471 0.5065 0.5048 0.8507 0.8439 0.5827 0.3452 0.4402 0.8571 0.7417 0.2398 0.7730 0.1570 0.8435 0.8303 0.3698 0.8435 0.3030 0.6214 0.3984 0.4207 0.8537 0.8260 0.3698 0.4372 0.8535 0.8316 0.4098 0.3923 0.8570 0.8388 0.3277 0.4924 0.7327 0.8571 0.7498 0.7083 0.7670 0.8085 0.8571 0.7095 0.8571 0.8438 0.4806 0.6878 0.7410 0.7353 0.4534 0.5756 0.8543 0.8365 0.7699 0.7810 0.7056 0.5841 0.4065 0.8548 0.3013 0.8521 0.4100 0.0900 0.2921 0.8571 0.6587 0.7336 0.8570 0.8419 0.6810 0.6988 0.5034 0.6566 0.5180 0.8064 0.8465 0.3145 0.8528 0.3212 0.2063 0.2623 0.3306 0.3657 0.2635
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
6 6 6 6 6 6 6 6 6 7 6 8 6 1 6 6 6 6 6 6 7 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
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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
5619.7599 22286.0809 25551.8124
1.00000 -0.00219 -0.00210 0.00218 0.99997 -0.00790 0.00211 0.00790 0.99997
1
0.01541 0.00389 0.00339
0.32114 0.08098 0.07063
14.32 25.59 35.81 59.59 72.36 78.30 83.64 89.89 156.52 175.81 224.82 237.38 257.49 261.51 334.98 341.78 361.97 372.59 401.52 407.79 433.10 467.26 514.67 547.80 565.35 653.93 656.26 672.22 673.84 708.73 714.77 786.30 803.30 839.81 867.41 875.68 882.24 899.83 948.71 975.63 1004.82 1030.20 1105.90 1114.42 1151.14 1158.93 1173.16 1180.53 1219.85 1236.34 1260.85 1313.24 1339.45 1346.30 1363.99 1376.40 1383.41 1385.70 1388.59 1411.49 1456.83 1491.74 1498.08 1512.81 1525.50 1548.60 1549.38 1569.36 1586.06 1588.21 1593.59 1602.55 1611.55 1622.23 1626.64 1659.98 1674.02 1701.21 1705.79 1724.63 1741.85 1752.64 1762.77 1771.50 1802.38 1829.25 1851.62 1856.49 1871.42 1874.26 1882.18 1897.32 1898.38 1927.70 1935.00 1949.72 1951.09 1999.95 2049.14 2053.06 2083.45 2090.54 2128.12 2128.71 2157.26 2168.56 2218.04 2223.65 2235.53 2256.69 2276.28 2332.38 2340.58 2348.36 2353.28 2356.90 2370.72 2377.47 2380.94 2400.19 2414.92 2434.63 2472.02 2570.32 2579.36 2582.38 2602.54 2606.26 2623.73 2823.68 4513.07 4520.85 4600.81 4606.66 4611.42 4615.45 4683.77 4696.30 4697.08 4705.18 4709.58 4803.24 4809.45 4815.31 4821.27 4831.77 4833.85 4836.01 4849.21 4852.62 4865.79 4872.06 4913.77 4920.59 4982.35 5599.70
0.488380
0.511559
0.512503
0.431513
-1145.142597
-1145.119419
-1145.118474
-1145.199464
2.716418D-04
MUNgauss
RevisionA2.0
retrievium
29-Jul-2020
DUDE CC(C)c1ccc(cc1)NC(=O)[C@H](c2ccccc2)N3CCc4c3cccc4 C03614331
RHF
6-31G(d)
(6D,10F)
C1
370.204514
|X|Y|Z|
108.683471 50.854880 28.572593
54.052435
24
|36.858105|
|12.411255|36.858105|
|7.527516|12.411299|36.858105|
|7.517448|12.519377|7.517600|36.858105|
|5.306666|7.522534|5.306053|13.741531|36.858105|
|3.993367|4.979451|3.993251|7.827389|13.726848|36.858105|
|3.721272|4.391984|3.721220|6.765172|7.953604|13.736928|36.858105|
|4.301813|4.987316|4.301710|7.885565|6.954571|7.961846|13.683102|36.858105|
|6.051149|7.474781|6.052198|13.680826|8.039076|6.880770|7.903533|13.810309|36.858105|
|2.941024|3.314711|2.942085|4.508319|5.121565|7.702632|13.492435|7.969062|5.190132|53.358707|
|2.536570|2.831828|2.531182|3.645413|4.303206|6.255167|7.623673|5.154276|3.891709|19.098398|36.858105|
|2.515714|2.831529|2.499013|3.590104|4.479698|6.558889|6.512391|4.443570|3.602896|11.461592|15.917571|73.516695|
|2.148026|2.343009|2.154145|2.880962|3.217099|4.183754|5.005500|3.990388|3.127624|10.679023|12.367035|14.128447|36.858105|
|2.163653|2.334535|2.163702|2.867442|3.089096|3.911330|4.942909|4.200062|3.224294|10.558740|8.837701|10.432775|17.447819|0.500000|
|1.972019|2.182247|2.057664|2.629661|2.928505|3.684577|4.184085|3.447089|2.806480|7.839974|7.762830|11.240025|12.475159|0.247964|36.858105|
|1.934930|2.149537|2.076305|2.568700|2.773928|3.377213|3.916377|3.414958|2.794985|6.960431|5.724140|8.337898|7.539505|0.203896|13.729579|36.858105|
|1.773077|1.976277|1.943169|2.304967|2.476543|2.911078|3.221682|2.880952|2.458582|5.267754|4.233366|6.725540|5.002204|0.133134|7.902043|13.736491|36.858105|
|1.668047|1.858891|1.819376|2.141256|2.338474|2.727922|2.892400|2.549829|2.224858|4.607167|3.857948|6.542961|4.419536|0.111044|6.842567|7.944908|13.769773|36.858105|
|1.691903|1.880441|1.807316|2.176912|2.430047|2.884230|2.996905|2.563881|2.231215|4.840084|4.337737|7.705150|5.003873|0.116859|7.925894|6.898883|7.952128|13.732181|36.858105|
|1.830504|2.027548|1.912819|2.394357|2.708267|3.333768|3.528936|2.917306|2.472811|6.046013|5.976887|10.449785|7.515103|0.156065|13.708282|7.953786|6.870819|7.922844|13.770954|36.858105|
|1.967449|2.102722|1.919397|2.519525|2.811524|3.523590|3.954409|3.262016|2.674772|7.368176|7.747878|11.766157|13.154977|0.253309|7.672324|5.180071|3.944071|3.751495|4.441091|6.475005|53.358707|
|2.068965|2.172535|1.941215|2.598866|2.911487|3.618628|3.972374|3.287494|2.732113|6.968050|6.732874|11.179915|7.593201|0.178432|5.001684|3.817699|3.072276|2.952305|3.409147|4.522242|17.628107|36.858105|
|1.801376|1.864574|1.684943|2.163560|2.378545|2.819434|3.014872|2.618197|2.255366|4.952930|4.411801|7.650623|5.106130|0.128822|3.943998|3.164631|2.667079|2.618523|3.011611|3.786542|10.961102|12.431100|36.858105|
|1.669689|1.734570|1.595779|2.003132|2.166935|2.549646|2.785923|2.469817|2.118253|4.654255|4.072976|6.730570|5.271873|0.139173|4.257765|3.467979|2.911207|2.829188|3.211882|4.006121|11.266180|8.092227|12.636715|36.858105|
|1.749672|1.845518|1.708624|2.161273|2.348521|2.822447|3.154848|2.751337|2.308051|5.540653|5.053674|7.914094|7.750861|0.198615|6.052154|4.639142|3.692271|3.511084|4.018966|5.329045|18.394541|8.259727|8.081431|13.654207|36.858105|
|1.629013|1.721282|1.621236|1.995542|2.133950|2.518166|2.829271|2.538569|2.146885|4.870343|4.194015|6.522536|6.288104|0.177759|5.924301|5.035044|4.091904|3.804960|4.149448|5.131086|10.264168|5.225658|5.184570|7.906203|13.767633|36.858105|
|1.475388|1.541945|1.459916|1.757832|1.857776|2.140317|2.370481|2.179912|1.883878|3.909829|3.232749|5.190198|4.332082|0.124646|4.163877|3.794302|3.311321|3.143517|3.344345|3.838356|6.927018|4.122869|4.495185|6.929245|7.986330|13.673027|36.858105|
|1.425975|1.475118|1.387478|1.669097|1.763465|2.013191|2.200692|2.030924|1.775796|3.556166|2.924548|4.807761|3.708815|0.104958|3.420441|3.071466|2.715936|2.628957|2.837681|3.246909|6.220187|4.091889|4.951981|7.972499|6.867617|7.869107|13.794522|36.858105|
|1.506315|1.552660|1.442423|1.764445|1.881078|2.161554|2.346846|2.137551|1.865862|3.798462|3.178958|5.297966|3.955388|0.108902|3.446822|2.976074|2.589777|2.526533|2.795696|3.297021|7.202588|5.153124|7.274920|13.863065|7.909102|6.810954|7.946760|13.673018|36.858105|
|17.538508|8.778339|6.893062|5.482740|4.269786|3.327499|3.092243|3.476685|4.575125|3.441382|2.229112|3.958448|1.919262|0.053564|1.783297|1.755472|1.627537|1.541588|1.560563|1.672075|2.414686|1.858866|1.641679|1.527766|1.593133|1.491679|1.361278|1.319403|1.389359|0.500000|
|17.559653|8.758683|5.474696|6.893505|5.407260|4.138574|3.791882|4.224357|5.568273|4.099659|2.624403|4.672491|2.206599|0.061400|1.996573|1.930051|1.756254|1.660516|1.702552|1.859090|2.786464|2.192903|1.907610|1.744510|1.811992|1.668565|1.511042|1.470579|1.567575|0.301026|0.500000|
|17.542479|8.737251|6.792721|6.718221|4.669608|3.744371|3.703263|4.529584|6.472797|4.033589|2.514060|4.338667|2.157990|0.061315|1.972190|1.953759|1.782256|1.659494|1.670930|1.809469|2.678106|2.062147|1.797504|1.679899|1.762968|1.650564|1.498393|1.445837|1.521083|0.301851|0.301675|0.500000|
|8.953418|17.532480|8.953496|9.022966|7.450663|4.829874|4.002120|4.208069|5.602965|4.210215|2.731535|4.990017|2.254387|0.061447|2.116452|2.062925|1.912926|1.825802|1.863199|2.000732|2.785212|2.120710|1.830355|1.691713|1.791857|1.665003|1.493591|1.433802|1.513966|0.215361|0.213536|0.173727|0.500000|
|6.892901|8.778494|17.538500|5.482846|4.269548|3.327475|3.092226|3.476614|4.575538|3.442318|2.225435|3.937682|1.923667|0.053565|1.846437|1.859944|1.757303|1.659757|1.650563|1.734670|2.366025|1.763842|1.551423|1.470088|1.561711|1.485654|1.348997|1.288485|1.338351|0.207362|0.140861|0.168901|0.215374|0.500000|
|6.793030|8.737254|17.542478|6.718014|4.668992|3.744128|3.703058|4.529246|6.473774|4.034993|2.508510|4.310246|2.164411|0.061315|2.061824|2.106737|1.964011|1.815732|1.787163|1.892536|2.609867|1.930506|1.677163|1.601582|1.719191|1.642091|1.481468|1.404047|1.452659|0.168919|0.139027|0.200311|0.173728|0.301853|0.500000|
|5.474732|8.758824|17.559971|6.894048|5.406296|4.138473|3.791933|4.224402|5.570015|4.102440|2.614309|4.615285|2.218010|0.061404|2.156277|2.190157|2.070272|1.943075|1.920038|2.014438|2.664499|1.953112|1.690320|1.608307|1.736395|1.654412|1.483045|1.400810|1.450872|0.140860|0.122512|0.139027|0.213532|0.301022|0.301675|0.500000|
|5.003391|6.995668|5.002997|8.938100|17.700173|8.992829|5.671455|4.993038|5.684437|5.654374|3.744826|7.236826|2.878794|0.075738|2.672265|2.515156|2.291404|2.209420|2.314853|2.545704|3.515249|2.685573|2.239238|2.029829|2.176112|1.978733|1.737386|1.659818|1.773234|0.117679|0.143885|0.116882|0.230769|0.117676|0.116872|0.143865|0.500000|
|3.382231|4.080445|3.381761|5.612347|8.917173|17.828143|8.919230|5.657587|4.964773|9.495147|6.822811|15.048453|4.410722|0.108791|3.928668|3.453284|2.995266|2.886512|3.149992|3.694402|5.166988|3.898846|3.012387|2.681929|2.970111|2.610368|2.204135|2.077812|2.248893|0.080969|0.098505|0.087512|0.115222|0.080962|0.087498|0.098481|0.217539|0.500000|
|3.716973|4.075807|3.716406|5.629244|4.991554|5.650974|8.891540|17.682955|8.960038|10.017509|4.832411|7.105019|4.042363|0.124950|3.467912|3.533737|2.942290|2.546351|2.521875|2.863883|4.464421|3.257388|2.621193|2.527706|2.833146|2.656484|2.287071|2.116244|2.204797|0.085854|0.100948|0.112558|0.096565|0.085844|0.112532|0.100927|0.108157|0.124130|0.500000|
|6.269709|6.895799|6.271559|8.878080|5.677554|4.955985|5.648468|9.005219|17.711036|5.754617|3.285502|5.385547|2.769549|0.080628|2.513737|2.546649|2.268330|2.046229|2.029386|2.220865|3.269324|2.447063|2.064675|1.961386|2.121534|1.999618|1.778047|1.680041|1.752215|0.133486|0.150729|0.211914|0.139659|0.133506|0.212000|0.150795|0.124314|0.107722|0.218611|0.500000|
|2.791860|3.079848|2.802329|4.063137|4.298981|5.748041|9.352611|7.678008|4.937803|26.102260|9.486257|10.895915|7.694858|0.256662|5.653170|5.394394|3.969967|3.341006|3.401293|4.170828|7.126085|4.813484|3.536677|3.456310|4.167587|3.782251|3.034386|2.722932|2.860097|0.067043|0.078596|0.079954|0.078617|0.067232|0.080285|0.079118|0.098362|0.143057|0.235964|0.117381|0.500000|
|2.011968|2.222283|2.156945|2.670390|2.812052|3.394710|4.119779|3.737576|2.996250|7.387107|5.478825|7.643412|7.001506|0.224877|8.902274|17.687417|8.934088|5.653928|4.963139|5.646201|6.521370|3.690137|3.051469|3.347048|4.389533|4.792433|3.701625|3.011771|2.905293|0.050465|0.055484|0.057127|0.058396|0.053397|0.061661|0.062767|0.069693|0.093091|0.111865|0.076622|0.173447|0.500000|
|1.722863|1.916534|1.914528|2.209553|2.326834|2.670939|2.963858|2.743401|2.374265|4.688754|3.583184|5.705720|4.086104|0.113984|5.633151|8.917134|17.714682|8.910893|5.647411|4.950684|4.505759|2.679112|2.361662|2.574886|3.171599|3.548145|2.994745|2.480040|2.341041|0.044119|0.047026|0.048383|0.051259|0.048224|0.054191|0.056755|0.059796|0.074881|0.078812|0.061761|0.100100|0.216026|0.500000|
|1.560683|1.736282|1.716910|1.968383|2.131819|2.429814|2.538590|2.280561|2.030238|3.915320|3.191166|5.508866|3.537124|0.090919|4.936009|5.646273|8.915739|17.715009|8.901508|5.639159|4.234072|2.539931|2.302000|2.475137|2.971167|3.225608|2.780555|2.364460|2.258931|0.040366|0.042991|0.043082|0.047550|0.043832|0.047548|0.051077|0.056528|0.071044|0.063190|0.052348|0.079010|0.124275|0.214597|0.500000|
|1.595928|1.767969|1.699205|2.018421|2.258989|2.633721|2.666845|2.298542|2.038949|4.174897|3.694663|6.840112|4.084127|0.096654|5.643964|4.965288|5.652016|8.910768|17.715581|8.939833|5.249720|3.099578|2.822229|2.967336|3.552882|3.611833|3.035951|2.648513|2.625534|0.041162|0.044709|0.043547|0.049105|0.043449|0.046387|0.050131|0.060760|0.080641|0.062333|0.051705|0.080854|0.107694|0.124122|0.214717|0.500000|
|1.820466|2.002948|1.864900|2.356306|2.701036|3.328724|3.425719|2.801478|2.398535|5.770805|5.927880|11.395046|7.007368|0.141858|8.942596|5.662127|4.954293|5.637755|8.907162|17.760943|9.746748|5.124656|4.318379|4.381483|5.609047|4.942712|3.773090|3.324240|3.508121|0.046241|0.051874|0.049677|0.055367|0.047188|0.050897|0.054218|0.071394|0.105259|0.075468|0.059633|0.107843|0.124298|0.107543|0.123993|0.215038|0.500000|
|2.208982|2.291479|2.034709|2.765550|3.035022|3.755424|4.308801|3.649630|2.978631|7.600386|6.538812|10.016680|6.989063|0.188191|4.524115|3.662679|2.923473|2.732419|3.039642|3.893447|12.248011|17.438793|8.809581|6.704914|6.805337|4.766677|3.869556|3.841315|4.702770|0.054670|0.065290|0.061840|0.061306|0.051137|0.056702|0.056294|0.076309|0.107784|0.102419|0.074345|0.151683|0.102780|0.072203|0.065799|0.076281|0.115911|0.500000|
|2.184710|2.311890|2.036774|2.780369|3.212357|4.059839|4.235399|3.382683|2.846724|7.124117|7.137724|13.769533|6.619866|0.149365|4.689780|3.582477|2.948038|2.888897|3.384618|4.457663|12.306078|17.689270|8.684792|5.808236|5.936117|4.205277|3.418532|3.388153|4.125103|0.054409|0.064874|0.059669|0.063435|0.051366|0.055594|0.057040|0.083241|0.126762|0.089953|0.069750|0.128129|0.094753|0.071379|0.069454|0.086893|0.145360|0.300201|0.500000|
|1.796236|1.831366|1.647786|2.106361|2.287067|2.659198|2.838380|2.521324|2.198593|4.520346|3.814527|6.599359|4.195467|0.111053|3.301509|2.759272|2.355138|2.295425|2.580278|3.138871|7.886101|8.713563|17.579225|8.723244|5.902477|4.263177|3.918296|4.471527|6.495707|0.045543|0.053196|0.049946|0.049843|0.042319|0.045651|0.045527|0.059897|0.077680|0.070383|0.056374|0.090543|0.075425|0.058949|0.056817|0.067618|0.096847|0.222257|0.192330|0.500000|
|1.724554|1.792377|1.621338|2.060494|2.288957|2.690947|2.789657|2.409567|2.110016|4.466563|4.023679|7.389910|4.476546|0.109449|3.695441|2.955949|2.557746|2.581231|3.031450|3.762931|9.076892|8.791305|17.526424|8.866188|6.467209|4.520526|4.012734|4.417786|6.175056|0.043926|0.050752|0.047397|0.049385|0.041667|0.044503|0.045364|0.060813|0.081417|0.066067|0.053581|0.086845|0.077562|0.062740|0.063539|0.080912|0.124077|0.174778|0.220542|0.301495|0.500000|
|1.654344|1.765494|1.678333|2.054212|2.192085|2.594301|2.941727|2.642861|2.221576|5.109253|4.353451|6.638052|6.693756|0.193323|7.276824|6.597926|5.194102|4.609366|4.827026|5.874034|9.092805|4.558551|4.226062|5.615290|8.853771|17.778896|8.912793|5.630867|4.924730|0.042054|0.046694|0.046617|0.047308|0.042567|0.047343|0.047908|0.056217|0.074334|0.077197|0.057454|0.111639|0.170558|0.122404|0.105491|0.111533|0.143983|0.117904|0.106746|0.098925|0.105434|0.500000|
|1.400336|1.464416|1.399883|1.657590|1.738055|1.981121|2.190378|2.041903|1.778889|3.557153|2.876655|4.632752|3.743279|0.109127|3.779811|3.641319|3.295986|3.111644|3.196794|3.504514|5.587724|3.386527|3.586521|4.980363|5.675152|8.938665|17.707534|8.944457|5.648741|0.036032|0.039604|0.039595|0.039356|0.036022|0.039581|0.039582|0.045228|0.056318|0.059776|0.046984|0.077161|0.099526|0.084748|0.077803|0.080889|0.093253|0.089885|0.080597|0.089280|0.091188|0.216682|0.500000|
|1.327803|1.366836|1.291709|1.531281|1.606800|1.810391|1.965203|1.836354|1.625213|3.112465|2.512273|4.171897|3.074606|0.087430|2.894764|2.669496|2.419003|2.353359|2.502969|2.780895|4.946022|3.358408|4.011001|5.660672|4.949440|5.615667|8.921657|17.720004|8.879435|0.034302|0.037976|0.037440|0.036934|0.033484|0.036348|0.036167|0.042202|0.051681|0.053178|0.043026|0.066183|0.073178|0.062389|0.059838|0.065761|0.078682|0.089131|0.079734|0.105133|0.102553|0.124074|0.215493|0.500000|
|1.448780|1.481336|1.373170|1.668089|1.773005|2.012108|2.158386|1.981785|1.752800|3.412453|2.811179|4.772837|3.329598|0.091532|2.922784|2.559646|2.264634|2.225527|2.451652|2.836565|5.850329|4.496236|6.553059|8.938897|5.627692|4.918110|5.644742|8.871467|17.696375|0.037268|0.042046|0.040588|0.040239|0.035569|0.038349|0.038211|0.046727|0.058089|0.056514|0.045917|0.070849|0.069721|0.057472|0.056009|0.064940|0.084415|0.116299|0.104231|0.182933|0.163254|0.107017|0.124082|0.213723|0.500000|
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