Version2.0
2020-08-10T00:30:05Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
24-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc(c(c1)c2nc(on2)c3ccc(nc3)N4CCCC[C@H]4CC(=O)N)F C39393547
RHF
6-31G(d)
(6D,7F)
c1ccc(c(c1)c2nc(on2)c3ccc(nc3)N4CCCC[C@H]4CC(=O)N)F
C01[X(C20H20F1N5O2)]
138
C1
460
NC(=O)C[C@@H]1CCCCN1c1ccc(cn1)c1onc(n1)c1ccccc1F
NC(=O)C[C@@H]1CCCCN1c1ccc(cn1)c1onc(n1)c1ccccc1F
NC(=O)C[C@@H]1CCCCN1c2ccc(cn2)c3onc(n3)c4ccccc4F
InChIKey=QMAWPFKJEKRSMC-AWEZNQCLSA-N
InChI=1S/C20H20FN5O2/c21-16-7-2-1-6-15(16)19-24-20(28-25-19)13-8-9-18(23-12-13)26-10-4-3-5-14(26)11-17(22)27/h1-2,6-9,12,14H,3-5,10-11H2,(H2,22,27)/t14-/m0/s1
InChI=1/C20H20FN5O2/c21-16-7-2-1-6-15(16)19-24-20(28-25-19)13-8-9-18(23-12-13)26-10-4-3-5-14(26)11-17(22)27/h1-2,6-9,12,14H,3-5,10-11H2,(H2,22,27)/t14-/m0/s1/f/h22H2
c1ccc(c(c1)c2nc(on2)c3ccc(nc3)N4CCCC[C@H]4CC(=O)N)F
C01[X(C20H20F1N5O2)]
138
C01
460
NC(=O)C[C@@H]1CCCCN1c1ccc(cn1)c1onc(n1)c1ccccc1F
NC(=O)C[C@@H]1CCCC[N@]1[C]1[CH][CH][C]([CH][N]1)[C]1[N][C]([N]O1)[C]1[CH][CH][CH][CH][C]1F
NC(=O)C[C@@H]1CCCCN1[C]2[CH][CH][C]([CH][N]2)[C]3[N][C]([N]O3)[C]4[CH][CH][CH][CH][C]4F
InChIKey=QMAWPFKJEKRSMC-AWEZNQCLSA-N
InChI=1S/C20H20FN5O2/c21-16-7-2-1-6-15(16)19-24-20(28-25-19)13-8-9-18(23-12-13)26-10-4-3-5-14(26)11-17(22)27/h1-2,6-9,12,14H,3-5,10-11H2,(H2,22,27)/t14-/m0/s1
InChI=1/C20H20FN5O2/c21-16-7-2-1-6-15(16)19-24-20(28-25-19)13-8-9-18(23-12-13)26-10-4-3-5-14(26)11-17(22)27/h1-2,6-9,12,14H,3-5,10-11H2,(H2,22,27)/t14-/m0/s1/f/h22H2
2422.5432206642
-1290.4108294
1-A
18754.4109
100
360
460
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.08333 0.10477 0.12184 0.14445 0.19924 0.21010 0.21601 0.23203 0.23780 0.25033 0.25781 0.26019 0.27160 0.27594 0.29035 0.29541 0.30081 0.30370 0.30714 0.31226 0.31817 0.32112 0.32544 0.33127 0.33967 0.34506 0.34950 0.36624 0.37197 0.37752 0.38344 0.39496 0.39830 0.40572 0.42166 0.42256 0.42494 0.43178 0.44001 0.44388 0.45877 0.46193 0.46676 0.48039 0.49427 0.50569 0.51219 0.52913 0.53560 0.54794 0.55852 0.59149 0.60220 0.60715 0.63334 0.65784 0.67581 0.69628 0.70679 0.71300 0.71769 0.72310 0.72770 0.73687 0.74508 0.74894 0.75225 0.75902 0.77630 0.77797 0.78779 0.79378 0.79556 0.80434 0.80768 0.81259 0.81487 0.81598 0.82109 0.82311 0.82598 0.83278 0.84635 0.85413 0.86369 0.87328 0.87428 0.88759 0.89364 0.89677 0.90770 0.91442 0.92044 0.92384 0.93700 0.94234 0.95250 0.95764 0.96377 0.96833 0.97553 0.98743 0.99741 1.00417 1.01392 1.02583 1.03192 1.03511 1.04302 1.04408 1.05009 1.05673 1.06698 1.07810 1.08872 1.09626 1.10126 1.10851 1.11310 1.11730 1.12552 1.12987 1.13637 1.13812 1.14385 1.15095 1.15431 1.15596 1.16184 1.16838 1.17547 1.18000 1.18521 1.18888 1.19475 1.19968 1.20979 1.21189 1.22337 1.22508 1.23277 1.24059 1.25274 1.25502 1.26469 1.27401 1.28431 1.28577 1.29497 1.30141 1.31350 1.32038 1.34125 1.35299 1.36053 1.38418 1.40417 1.41595 1.43924 1.45473 1.46499 1.46861 1.47668 1.48573 1.49078 1.49932 1.50065 1.52047 1.53685 1.54325 1.55530 1.55855 1.57306 1.58541 1.59104 1.59717 1.60415 1.63358 1.63480 1.65347 1.66596 1.67227 1.67866 1.68745 1.69405 1.70644 1.71475 1.72309 1.73132 1.74039 1.74841 1.75818 1.76620 1.76716 1.78872 1.79272 1.80845 1.82921 1.83642 1.85115 1.87293 1.88312 1.91278 1.92843 1.95336 1.96190 1.98568 2.00199 2.03015 2.03750 2.04019 2.04531 2.04788 2.06279 2.08612 2.09704 2.10038 2.10943 2.11412 2.13008 2.13415 2.13707 2.14408 2.15949 2.17295 2.17738 2.19760 2.21470 2.22390 2.23880 2.24484 2.24855 2.26009 2.27224 2.28151 2.28271 2.29958 2.30950 2.31071 2.31541 2.32101 2.32819 2.34135 2.35196 2.36995 2.37231 2.37835 2.39968 2.42533 2.43824 2.44131 2.44491 2.45432 2.46655 2.46778 2.47452 2.48244 2.49506 2.49820 2.51912 2.53652 2.54299 2.55333 2.57241 2.58048 2.58525 2.59975 2.61909 2.62948 2.63866 2.64542 2.65408 2.66153 2.67068 2.68415 2.68822 2.70019 2.70745 2.72861 2.73500 2.74209 2.76011 2.77087 2.77286 2.79968 2.80403 2.82274 2.84287 2.86547 2.89515 2.92338 2.93037 2.93730 2.95235 2.96020 2.96835 2.97675 2.98585 2.99458 3.01303 3.01955 3.02359 3.03604 3.04919 3.06289 3.07777 3.09376 3.10977 3.11653 3.12864 3.13688 3.17463 3.18431 3.19036 3.20058 3.24421 3.25528 3.26623 3.29938 3.32880 3.34753 3.36953 3.39621 3.46483 3.48075 3.49730 3.50485 3.56627 3.65139 3.76929 3.84550 3.87242 4.23474 4.31373 4.48289 4.50419 4.51249 4.52198 4.52683 4.54623 4.59452 4.61920 4.62724 4.65385 4.67243 4.68527 4.73982 4.75323 4.77164 4.78149 4.84107 4.88667 4.94341 4.97722 5.00887 5.04724 5.06923 5.13923 5.19559 6.10264
10.74651
-2.9328 -2.0828 3.5084
5.0248
|XX|YY|ZZ|XY|XZ|YZ|
-125.7740 -162.2442 -160.4094 -15.8818 -8.6711 12.4528
|XX|YY|ZZ|XY|XZ|YZ|
23.7019 -12.7684 -10.9335 -15.8818 -8.6711 12.4528
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
100.7409 26.4755 6.4141 -39.9394 -56.5787 144.7374 -39.0988 21.2111 36.1768 -70.4783
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-18632.0507 -2418.6499 -537.9256 -608.7700 -319.7349 -210.3287 94.8831 -170.3177 33.2701 -3836.5387 -3688.7914 -488.8582 289.2141 -116.0286 -79.7327
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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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
13.3156 19.2578 24.9812 31.9914 45.7427 50.0292 58.4356 82.0074 95.2836 120.0554 138.1907 164.7909 177.5772 206.6611 224.3077 229.6801 251.2552 268.8204 300.7619 331.9320 366.8679 371.7854 384.7398 414.6216 439.4644 465.1875 468.4272 481.1136 490.0143 506.4513 528.2218 538.5286 560.6125 591.9825 598.0133 606.7135 614.0917 618.6133 658.3167 701.6219 718.4033 733.8832 760.8181 770.9909 820.4464 846.4550 858.1560 871.9672 886.6786 905.9623 907.4859 912.5405 955.9977 964.9166 983.8980 984.6652 999.5118 1029.5225 1065.4365 1076.0222 1080.4214 1084.0248 1089.2716 1096.1689 1104.4866 1123.3391 1129.5230 1140.6724 1141.1867 1159.9882 1166.3287 1179.6187 1190.0021 1205.8366 1216.7401 1237.5764 1241.3060 1243.1614 1256.4950 1278.0924 1290.3364 1317.0943 1330.6833 1353.1628 1377.6238 1386.5580 1402.5861 1415.7906 1418.8823 1425.5305 1442.9019 1452.4460 1469.8485 1488.0221 1504.2266 1515.4620 1528.6797 1535.6278 1551.4228 1571.6725 1580.6037 1584.5574 1614.4547 1627.7321 1635.3752 1639.8647 1647.4054 1654.5435 1667.8267 1682.1043 1743.0094 1761.1896 1779.6528 1798.0481 1813.2725 1820.7911 1833.9014 1956.4279 3137.0494 3196.0380 3198.3264 3206.7924 3216.1231 3241.3210 3242.3861 3247.6355 3254.6327 3293.9426 3343.0537 3371.9202 3389.0903 3393.7842 3397.1250 3404.0491 3420.3111 3426.1807 3839.6224 3971.9920
6.2191 6.2880 7.1113 5.4307 5.4225 5.9914 3.1017 4.4718 6.6820 4.4882 5.5524 6.8616 5.3356 3.3507 4.1285 1.2415 5.1074 5.8594 5.8947 4.8602 2.7754 2.9902 5.8168 3.1479 5.6452 4.2026 4.0164 4.2940 3.5377 3.0196 3.8179 2.7711 2.2889 5.2328 3.7915 3.1492 2.0745 5.2576 2.3365 6.5566 3.3380 4.2353 3.2961 5.5051 5.5493 4.6107 1.7824 2.7105 4.5458 3.3989 3.4819 1.7706 2.4334 2.3181 1.4395 1.5054 1.7707 2.5284 12.6791 2.0130 8.9064 9.4798 2.5063 1.3551 1.4423 1.3214 2.6520 1.8452 1.6924 2.2695 1.8536 1.7454 3.9244 2.1683 2.4554 3.4703 1.9793 2.4891 2.1472 2.3469 1.4262 2.1588 1.6700 1.3958 1.7741 2.3695 1.9041 1.2469 1.9405 1.2303 5.0029 1.5178 1.6571 1.5293 1.4748 4.4250 1.5372 1.5343 1.4454 1.6925 1.9464 3.0682 2.2772 1.1030 1.0892 1.1027 1.1696 2.0926 1.1466 2.9423 7.7189 7.6617 6.5837 1.2456 5.8138 6.6175 8.8354 9.1094 1.0757 1.0668 1.0653 1.0647 1.0840 1.0956 1.0890 1.0877 1.0968 1.0973 1.0897 1.0886 1.0940 1.0932 1.0924 1.0964 1.0944 1.0954 1.0473 1.1055
0.0006 0.0014 0.0026 0.0033 0.0067 0.0088 0.0062 0.0177 0.0357 0.0381 0.0625 0.1098 0.0991 0.0843 0.1224 0.0386 0.1900 0.2495 0.3142 0.3155 0.2201 0.2435 0.5073 0.3188 0.6424 0.5358 0.5192 0.5856 0.5005 0.4563 0.6276 0.4735 0.4238 1.0805 0.7989 0.6830 0.4609 1.1854 0.5966 1.9017 1.0150 1.3440 1.1241 1.9280 2.2009 1.9464 0.7734 1.2142 2.1057 1.6436 1.6894 0.8687 1.3103 1.2716 0.8210 0.8600 1.0422 1.5789 8.4800 1.3732 6.1254 6.5634 1.7521 0.9593 1.0366 0.9825 1.9935 1.4145 1.2986 1.7992 1.4856 1.4310 3.2743 1.8576 2.1417 3.1316 1.7969 2.2664 1.9973 2.2587 1.3991 2.2065 1.7423 1.5058 1.9838 2.6840 2.2070 1.4726 2.3017 1.4731 6.1369 1.8866 2.1093 1.9950 1.9661 5.9876 2.1165 2.1318 2.0498 2.4632 2.8650 4.5389 3.4971 1.7219 1.7163 1.7472 1.8702 3.3752 1.8791 4.9050 13.8167 14.0019 12.2854 2.3727 11.2625 12.9260 17.5077 20.5433 6.2371 6.4201 6.4203 6.4510 6.6060 6.7819 6.7452 6.7594 6.8449 7.0147 7.1754 7.2923 7.4034 7.4183 7.4275 7.4852 7.5433 7.5759 9.0969 10.2760
0.5727 1.2876 2.1443 11.6926 0.5800 0.4943 4.3726 3.7680 0.8576 1.1592 1.2237 0.7039 2.2258 3.5491 6.6108 263.9383 9.3414 0.5306 1.5517 4.4162 0.4673 8.5289 2.7765 2.0513 3.7266 4.1071 1.1930 3.5057 0.2112 3.0002 1.4033 8.8970 11.7970 8.5367 0.9494 14.4257 1.1860 5.8856 22.7238 1.4346 13.6398 40.7450 7.3575 0.6897 0.3373 6.3628 88.8311 25.9944 13.1563 17.5364 3.9403 2.6367 6.2241 2.7613 19.7364 16.1992 4.8084 31.9361 17.5842 2.9415 31.4575 2.4510 2.4854 2.9541 2.3403 0.0468 6.3020 1.4886 6.3739 13.7465 20.2584 8.2892 39.8735 5.4532 23.2620 9.6588 62.3204 16.2215 28.7535 10.8896 42.8627 32.7520 7.0829 19.2632 73.5604 40.0547 304.4257 22.9066 32.5541 11.1573 32.3082 140.1224 20.2528 43.3832 81.7341 500.5962 22.5343 1.6563 23.7352 50.3869 77.5824 98.4587 9.0999 2.2128 8.9474 3.4037 81.3949 380.5920 15.5809 61.9590 87.4627 10.4400 96.4258 171.5406 307.4009 216.0089 316.4682 354.6660 51.0380 29.9070 19.4963 28.4167 6.4573 78.1274 45.2509 7.7871 104.1333 17.4457 9.0025 3.4284 21.4109 8.9670 1.9833 10.5380 2.3617 0.8432 76.8012 54.7639
3.3416 1.9454 0.7851 1.2598 0.4995 0.9726 1.6284 2.4910 1.8976 1.8172 4.4881 0.6380 1.2761 0.8243 1.4061 0.4463 0.8883 2.0337 1.4360 2.1086 1.0126 2.0178 1.3719 1.1172 6.3445 0.8769 0.8266 4.1983 2.7001 0.7021 1.4079 4.3882 2.3506 3.6055 0.1918 2.8406 4.2444 2.0091 2.4242 5.8653 2.8448 5.2167 3.1800 1.5644 5.9412 18.2366 0.5233 1.9525 2.2801 18.5615 5.6730 6.1077 3.9618 7.1317 3.6034 0.7973 1.9561 3.0666 0.2645 1.4343 6.6500 84.4783 0.9483 0.7688 4.1428 0.4643 9.7266 10.0081 21.9248 9.1546 6.7326 10.3515 14.5039 10.9003 13.8632 30.5886 11.3147 10.0689 5.1348 16.6808 9.3432 20.9771 0.0877 18.0066 7.4439 11.8515 84.8802 10.5467 5.2403 13.8014 97.2329 36.3460 2.8420 6.2952 12.8010 88.4603 8.1371 0.2473 5.1902 4.7734 2.1251 42.3745 19.2713 16.6248 13.6229 19.7155 24.6571 82.8779 5.4019 7.2480 227.2051 183.8120 44.3853 12.3566 335.0702 1003.6178 81.0685 6.6459 47.6721 75.2883 41.1463 107.6937 34.8747 186.0515 130.1574 47.7696 73.6177 78.8974 50.0307 66.5752 130.3928 54.5767 46.8759 190.9222 89.8996 91.0295 117.5663 52.9553
0.7492 0.7468 0.7500 0.7497 0.7492 0.6389 0.5333 0.6650 0.5503 0.6342 0.7472 0.2105 0.4305 0.4755 0.4588 0.4559 0.6935 0.7194 0.3408 0.6249 0.5879 0.1866 0.2478 0.4271 0.5144 0.1240 0.4389 0.3472 0.2804 0.3105 0.7152 0.5512 0.5732 0.4454 0.4917 0.3962 0.2311 0.7485 0.6964 0.6349 0.3501 0.1635 0.1864 0.7097 0.7323 0.1260 0.7477 0.7103 0.7432 0.1228 0.2839 0.6374 0.3506 0.2655 0.7335 0.5689 0.1539 0.7500 0.2830 0.5341 0.7113 0.1792 0.5365 0.7500 0.7070 0.7490 0.1550 0.1406 0.1570 0.2805 0.7324 0.5948 0.5732 0.7099 0.7356 0.2183 0.6943 0.7446 0.6979 0.2542 0.6039 0.3759 0.7108 0.3064 0.7021 0.2618 0.3024 0.7082 0.2374 0.7497 0.3277 0.4291 0.7482 0.4216 0.4159 0.5652 0.4085 0.7483 0.7498 0.5922 0.7321 0.5809 0.3337 0.7050 0.6214 0.7454 0.3743 0.3457 0.4671 0.6668 0.2695 0.2116 0.5923 0.4087 0.4164 0.3555 0.5506 0.3582 0.3275 0.2799 0.2873 0.1893 0.3360 0.3082 0.1926 0.2798 0.7091 0.4267 0.2734 0.7414 0.4504 0.2800 0.5947 0.1752 0.1549 0.1779 0.1578 0.7337
0.8566 0.8550 0.8571 0.8569 0.8566 0.7797 0.6956 0.7988 0.7099 0.7762 0.8553 0.3478 0.6019 0.6445 0.6290 0.6263 0.8190 0.8368 0.5084 0.7692 0.7404 0.3145 0.3971 0.5985 0.6793 0.2206 0.6100 0.5154 0.4380 0.4739 0.8339 0.7107 0.7287 0.6163 0.6593 0.5675 0.3755 0.8562 0.8210 0.7767 0.5186 0.2811 0.3142 0.8302 0.8455 0.2238 0.8556 0.8306 0.8527 0.2187 0.4422 0.7785 0.5191 0.4197 0.8462 0.7252 0.2667 0.8571 0.4411 0.6963 0.8313 0.3040 0.6983 0.8571 0.8284 0.8565 0.2684 0.2465 0.2715 0.4381 0.8455 0.7459 0.7287 0.8303 0.8476 0.3583 0.8195 0.8536 0.8221 0.4054 0.7531 0.5464 0.8309 0.4691 0.8250 0.4150 0.4643 0.8292 0.3838 0.8569 0.4936 0.6005 0.8560 0.5931 0.5875 0.7222 0.5801 0.8561 0.8570 0.7439 0.8453 0.7349 0.5004 0.8270 0.7665 0.8541 0.5447 0.5137 0.6368 0.8001 0.4245 0.3493 0.7439 0.5802 0.5880 0.5246 0.7102 0.5274 0.4934 0.4373 0.4463 0.3184 0.5030 0.4712 0.3230 0.4373 0.8298 0.5981 0.4294 0.8515 0.6210 0.4376 0.7458 0.2981 0.2682 0.3021 0.2727 0.8464
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
6 6 6 6 6 6 6 7 6 8 7 6 6 6 6 7 6 7 6 6 6 6 6 1 6 6 8 7 9 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 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 18.99840 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
3949.7151 30989.2098 33841.4904
1.00000 -0.00123 0.00157 0.00121 0.99989 0.01498 -0.00159 -0.01498 0.99989
1
0.02193 0.00279 0.00256
0.45693 0.05824 0.05333
19.16 27.71 35.94 46.03 65.81 71.98 84.08 117.99 137.09 172.73 198.83 237.10 255.49 297.34 322.73 330.46 361.50 386.77 432.73 477.58 527.84 534.92 553.55 596.55 632.29 669.30 673.96 692.22 705.02 728.67 759.99 774.82 806.60 851.73 860.41 872.93 883.54 890.05 947.17 1009.48 1033.62 1055.89 1094.65 1109.28 1180.44 1217.86 1234.70 1254.57 1275.73 1303.48 1305.67 1312.94 1375.47 1388.30 1415.61 1416.71 1438.07 1481.25 1532.93 1548.16 1554.49 1559.67 1567.22 1577.14 1589.11 1616.23 1625.13 1641.17 1641.91 1668.96 1678.09 1697.21 1712.15 1734.93 1750.62 1780.60 1785.96 1788.63 1807.82 1838.89 1856.51 1895.00 1914.56 1946.90 1982.09 1994.95 2018.01 2037.01 2041.46 2051.02 2076.01 2089.75 2114.78 2140.93 2164.25 2180.41 2199.43 2209.43 2232.15 2261.29 2274.14 2279.82 2322.84 2341.94 2352.94 2359.40 2370.25 2380.52 2399.63 2420.17 2507.80 2533.96 2560.52 2586.99 2608.89 2619.71 2638.58 2814.86 4513.51 4598.39 4601.68 4613.86 4627.28 4663.54 4665.07 4672.62 4682.69 4739.25 4809.91 4851.44 4876.15 4882.90 4887.71 4897.67 4921.06 4929.51 5524.36 5714.81
0.413417
0.435833
0.436777
0.356880
-1289.997412
-1289.974996
-1289.974052
-1290.053949
2.679759D-04
MUNgauss
RevisionA2.0
retrievium
10-Aug-2020
DUDE c1ccc(c(c1)c2nc(on2)c3ccc(nc3)N4CCCC[C@H]4CC(=O)N)F C39393547
RHF
6-31G(d)
(6D,10F)
C1
381.160103
|X|Y|Z|
127.754021 44.605294 21.063715
49.328584
23
|36.858105|
|13.743095|36.858105|
|7.936561|13.774053|36.858105|
|6.921693|7.997721|13.817700|36.858105|
|7.875266|6.822163|7.866000|13.723141|36.858105|
|13.786471|7.958459|6.886518|8.010114|13.667147|36.858105|
|5.072901|4.464734|5.027244|7.556741|12.915962|7.700456|36.858105|
|4.490661|3.743143|3.887832|5.068674|7.687225|6.659479|13.889635|53.358707|
|3.476951|3.060940|3.254586|4.156555|5.472296|4.646405|9.212792|20.222168|36.858105|
|3.261501|3.016055|3.362158|4.428640|5.388495|4.207057|9.114180|11.995864|14.535736|73.516695|
|3.919420|3.712409|4.374592|6.397771|7.779773|5.185038|14.846397|11.648355|8.790857|24.568455|53.358707|
|2.850699|2.522412|2.618387|3.159287|3.908426|3.589920|5.428733|10.516110|13.060799|14.190807|7.300916|36.858105|
|2.397215|2.184757|2.295351|2.727459|3.193701|2.901779|4.217414|6.997626|7.631357|11.934980|6.175337|13.704479|36.858105|
|2.100137|1.917576|1.985317|2.294123|2.637347|2.475160|3.280943|5.341426|5.086712|8.040081|4.657272|7.967734|13.842269|36.858105|
|2.096665|1.886372|1.914712|2.179005|2.530013|2.456614|3.060323|5.126904|4.540088|6.774318|4.140777|6.955394|7.965143|13.586773|36.858105|
|2.365878|2.081448|2.082694|2.372266|2.828857|2.814190|3.422398|6.068375|5.150824|7.105852|4.422693|7.998293|6.916692|8.006959|14.334677|53.358707|
|2.792594|2.417656|2.430035|2.835305|3.511957|3.457408|4.468780|8.756574|7.703880|9.278645|5.594323|13.714236|8.035215|7.047833|8.347263|19.766590|36.858105|
|1.842793|1.670808|1.684769|1.882327|2.143961|2.108761|2.504122|4.046591|3.407346|5.300563|3.384643|4.606076|5.149553|7.718358|13.611406|11.247202|5.405794|53.358707|
|1.798055|1.624892|1.623201|1.794905|2.040673|2.038019|2.338358|3.762286|3.061692|4.754143|3.114728|3.945203|4.138715|5.429256|8.037454|9.333167|4.756787|17.578760|36.858105|
|1.592559|1.450776|1.443745|1.575263|1.764289|1.772671|1.977721|3.102904|2.470291|3.930989|2.638885|3.020454|3.160350|3.941168|5.106700|6.233802|3.505512|10.368841|12.541378|36.858105|
|1.461094|1.347014|1.352302|1.475520|1.632106|1.618947|1.830613|2.816938|2.269141|3.707565|2.486238|2.741213|2.988450|3.773886|4.473210|5.128980|3.017885|8.863388|7.641757|12.513950|36.858105|
|1.487264|1.374382|1.388091|1.523497|1.684956|1.656464|1.907994|2.934677|2.401055|3.946792|2.615971|2.939939|3.305498|4.335233|5.035853|5.427776|3.178219|10.443475|6.614895|7.729298|12.516129|36.858105|
|1.653067|1.521888|1.547521|1.722041|1.923831|1.869917|2.229385|3.480055|2.938372|4.789942|3.082174|3.777952|4.486475|6.621039|7.761059|7.138371|4.030727|17.664383|7.622318|6.462963|7.432752|12.396325|36.858105|
|1.629678|1.509869|1.546016|1.725969|1.916690|1.843869|2.231416|3.442414|2.942242|4.895529|3.129981|3.750358|4.651754|6.916593|6.920615|6.427291|3.821442|12.275535|6.584519|5.507711|6.616653|8.922622|17.536329|0.500000|
|1.644775|1.522322|1.556251|1.735210|1.928205|1.859565|2.238141|3.453811|2.930414|4.859576|3.125573|3.696848|4.443285|6.165731|6.364971|6.306706|3.795695|10.469466|4.984537|4.462189|4.922574|7.677534|12.354363|0.245811|36.858105|
|1.512453|1.418693|1.462759|1.626554|1.776995|1.695299|2.048458|3.072145|2.602245|4.485538|2.916007|3.140017|3.837110|4.920107|4.536884|4.783401|3.073139|6.853386|3.792188|3.546862|4.131812|5.969607|7.507030|0.204462|12.551905|36.858105|
|1.496999|1.411635|1.464609|1.633448|1.774800|1.678572|2.053750|3.049594|2.606923|4.578845|2.962566|3.120450|3.925855|4.982834|4.303583|4.527158|2.970644|6.252788|3.622131|3.335849|3.922775|5.224619|6.585540|0.215550|7.994534|15.851490|73.516695|
|1.413532|1.332834|1.372242|1.513512|1.638710|1.569146|1.861661|2.756463|2.289812|3.976851|2.641967|2.673635|3.133570|3.751940|3.565463|4.004762|2.630980|5.317938|3.111960|3.028683|3.486173|4.794452|5.204038|0.136718|7.827964|14.098177|15.150958|53.358707|
|4.676730|5.330934|8.241578|14.415698|8.113040|5.299333|6.652197|6.125732|4.025842|8.291294|9.558782|3.082471|2.756344|2.301130|2.136449|3.093113|2.685080|2.513684|1.746523|1.535074|1.455047|1.511062|1.713828|0.048130|1.737927|1.651498|2.973105|2.092666|97.533100|
|17.732824|8.900337|5.643945|4.978460|5.622431|8.936674|4.136647|5.340262|3.106891|5.089749|4.482280|2.643344|2.232839|1.991533|2.019826|3.121708|2.664587|2.443597|1.768085|1.577516|1.439020|1.456610|1.605109|0.043732|1.590542|1.456745|2.552502|1.858451|8.326643|0.500000|
|8.902463|17.722630|8.945773|5.677255|4.925973|5.652620|3.566312|4.224191|2.613160|4.583609|4.189459|2.214157|1.946610|1.733403|1.713413|2.557952|2.145300|2.090424|1.501217|1.353340|1.259470|1.281196|1.406473|0.038735|1.406317|1.315648|2.325738|1.691126|9.658639|0.214140|0.500000|
|5.626873|8.845008|17.745272|9.000646|5.637312|4.961754|4.108622|4.440804|2.843449|5.328057|5.191925|2.338659|2.096171|1.828994|1.755206|2.565181|2.165539|2.120663|1.501258|1.345124|1.269055|1.303192|1.445575|0.040246|1.457495|1.382431|2.468206|1.773573|16.999303|0.123625|0.213186|0.500000|
|8.924952|5.654833|4.962847|5.691260|8.966170|17.765864|7.203648|10.484801|5.075451|7.566263|6.602289|4.008336|3.127228|2.680694|2.719119|4.370873|4.029406|3.151664|2.247179|1.936485|1.744938|1.780391|2.016426|0.054806|1.991397|1.788848|3.130025|2.242091|9.601039|0.215181|0.124174|0.107740|0.500000|
|2.332974|2.168077|2.322119|2.783630|3.177833|2.802495|4.214630|6.460139|6.973684|13.314841|6.639974|8.885393|17.734736|8.954139|5.651077|6.773034|5.676154|5.652724|3.449568|2.755191|2.679245|2.962730|3.888271|0.115390|3.964671|3.671206|6.908028|4.142679|6.524292|0.059741|0.053660|0.059480|0.081633|0.500000|
|1.899095|1.758006|1.829216|2.095756|2.355995|2.202057|2.870551|4.476305|4.129404|6.963198|4.154137|5.667404|8.981470|17.785388|8.801381|7.739190|5.047969|9.438619|4.965672|3.828652|3.918908|4.668835|7.370023|0.243977|7.000913|6.090034|11.846223|5.895347|4.791875|0.050078|0.044465|0.047312|0.065244|0.216612|0.500000|
|3.145244|2.642021|2.597294|3.006477|3.828715|3.954891|4.714457|9.713582|7.100235|8.500923|5.518573|8.914012|5.681418|5.043309|5.886089|12.751876|17.725491|5.976464|4.123530|3.187990|2.713810|2.799152|3.377643|0.088654|3.204343|2.649159|4.539390|3.168236|6.210785|0.084331|0.064808|0.063426|0.134798|0.124227|0.109153|0.500000|
|1.785385|1.621946|1.629074|1.805898|2.044152|2.024186|2.350161|3.744691|3.073946|4.839069|3.160716|3.923121|4.210787|5.452981|7.127009|8.140200|4.508143|12.299461|17.435082|8.918012|6.880232|5.712487|6.663059|0.186645|4.432458|3.603330|6.421619|3.990341|3.976766|0.048540|0.041597|0.041946|0.061554|0.099081|0.142343|0.108137|0.500000|
|1.935838|1.727972|1.709956|1.888138|2.172724|2.203276|2.479276|4.068379|3.238982|4.894264|3.233701|4.159375|4.076447|4.998368|7.559407|10.966316|5.401243|12.530529|17.690621|8.878330|5.550175|4.972962|5.631815|0.137666|4.220397|3.264545|5.521059|3.757995|4.081947|0.053209|0.044258|0.043632|0.068509|0.093193|0.120652|0.134680|0.302250|0.500000|
|1.557285|1.418902|1.405975|1.524854|1.702742|1.721746|1.889040|2.945865|2.312047|3.689498|2.507734|2.764024|2.839457|3.404436|4.239571|5.448830|3.194367|7.592355|8.952582|17.538577|8.784661|5.555152|4.828943|0.122949|3.575492|2.984316|5.107248|3.538586|3.332620|0.043048|0.036896|0.036424|0.052209|0.069629|0.091556|0.082707|0.219547|0.213953|0.500000|
|1.585002|1.440045|1.425897|1.549204|1.736324|1.757725|1.932805|3.035513|2.388614|3.784758|2.560585|2.892686|2.968293|3.625107|4.724172|6.032442|3.404642|9.260283|8.880529|17.528540|8.860490|7.016332|5.757792|0.130099|4.382654|3.419813|5.538115|4.100240|3.381204|0.043825|0.037393|0.036875|0.053503|0.071930|0.096593|0.087619|0.174341|0.216518|0.302260|0.500000|
|1.447612|1.339943|1.350963|1.476613|1.627440|1.604446|1.829485|2.796940|2.266031|3.739022|2.502816|2.724235|3.013305|3.788445|4.289034|4.871744|2.934634|7.901079|6.924043|8.850143|17.507767|8.825500|6.689752|0.192950|4.459735|3.966921|7.092908|4.483013|3.292130|0.039467|0.034786|0.035288|0.047808|0.075968|0.111750|0.072978|0.205091|0.141063|0.212332|0.173523|0.500000|
|1.360018|1.258429|1.260126|1.365032|1.499721|1.493578|1.663156|2.533697|2.015806|3.318152|2.255006|2.380459|2.559640|3.119207|3.598156|4.296533|2.604161|6.600767|5.525161|8.793546|17.545102|8.855013|5.451937|0.137805|4.118554|3.625860|6.093915|4.378974|3.027381|0.037351|0.032850|0.032964|0.044544|0.064734|0.089851|0.066350|0.140878|0.123675|0.209439|0.212533|0.302778|0.500000|
|1.395812|1.300202|1.319307|1.445088|1.582960|1.546617|1.785731|2.705013|2.214332|3.710671|2.472780|2.657148|3.026308|3.865568|4.166592|4.563210|2.786319|7.638787|4.927626|5.560476|8.808212|17.539487|8.922196|0.222882|7.000831|6.618582|10.520201|7.381395|3.248288|0.037884|0.033755|0.034591|0.045773|0.077553|0.120398|0.068627|0.127542|0.108812|0.123402|0.142282|0.212106|0.211883|0.500000|
|1.475768|1.360780|1.367887|1.494913|1.654341|1.637831|1.860123|2.864188|2.315012|3.783981|2.530394|2.806444|3.072733|3.904159|4.632106|5.251570|3.082201|9.228761|5.808432|7.045843|8.950010|17.524377|8.863244|0.175182|7.306481|5.448018|7.997608|6.485397|3.320273|0.040319|0.035309|0.035650|0.049021|0.076362|0.112686|0.076636|0.132519|0.131011|0.142842|0.211711|0.174178|0.216759|0.302655|0.500000|
|1.594970|1.473792|1.496208|1.654439|1.835539|1.789881|2.100200|3.235686|2.679812|4.413878|2.896094|3.298853|3.745535|4.830225|5.331402|5.785184|3.489298|8.994350|4.617281|4.414158|4.780570|7.444961|8.817746|0.175143|17.574728|8.808402|10.432489|10.237246|3.703567|0.043125|0.037979|0.038942|0.053366|0.093151|0.141564|0.084340|0.110063|0.111994|0.097965|0.128141|0.114515|0.115884|0.184978|0.238500|0.500000|
|1.787263|1.648928|1.693025|1.907046|2.136644|2.043770|2.522587|3.932198|3.412254|5.623429|3.540330|4.424289|5.480181|7.687559|7.365548|7.195430|4.426583|9.964413|4.679382|3.952219|4.071912|5.571221|8.706898|0.198309|17.607879|9.121169|12.158004|8.799683|4.302761|0.047712|0.042040|0.043849|0.060917|0.132804|0.229194|0.101017|0.116816|0.115626|0.090427|0.108415|0.105117|0.095845|0.140455|0.150573|0.305425|0.500000|
|1.414522|1.330339|1.363299|1.498144|1.625038|1.566474|1.835312|2.725991|2.240324|3.854112|2.580435|2.603816|2.972665|3.508096|3.451496|3.973724|2.604659|5.171675|3.035444|2.990026|3.360225|4.587509|4.822800|0.120387|7.322023|9.242186|10.820029|26.122525|3.404740|0.038087|0.034499|0.035914|0.045804|0.079189|0.107746|0.064661|0.077798|0.075969|0.071167|0.084876|0.085973|0.087336|0.138094|0.135280|0.230783|0.173086|0.500000|
|1.346929|1.278684|1.321643|1.454269|1.560746|1.488052|1.764233|2.578321|2.134406|3.764213|2.521930|2.444063|2.857601|3.318332|3.092048|3.537650|2.371927|4.507047|2.730687|2.667584|3.067775|3.995853|4.248986|0.117022|5.695922|9.421551|13.731329|26.048217|3.344968|0.036080|0.033188|0.035034|0.043092|0.078906|0.106687|0.058785|0.072843|0.067915|0.064910|0.073154|0.082340|0.079876|0.127286|0.108571|0.150028|0.139867|0.309798|0.500000|
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