Version2.2
2021-02-21T01:27:35Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
17-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1cc2c(cc1F)CC[C@@H](O2)[C@@H](C[NH2+]C[C@@H]([C@H]3CCc4cc(ccc4O3)F)O)O C00607986
RHF
6-31G(d)
(6D,7F)
c1cc2c(cc1F)CC[C@@H](O2)[C@@H](C[NH2+]C[C@@H]([C@H]3CCc4cc(ccc4O3)F)O)O
C01[X(C22H26F2N1O4)]
159
C1
487
O[C@H]([C@H]1CCc2c(O1)ccc(c2)F)C[NH2+]C[C@H]([C@H]1CCc2c(O1)ccc(c2)F)O
O[C@H]([C@H]1CCc2c(O1)ccc(c2)F)C[NH2+]C[C@H]([C@H]1CCc2c(O1)ccc(c2)F)O
O[C@@H](C[NH2+]C[C@@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@H]3CCc4cc(F)ccc4O3
InChIKey=KOHIRBRYDXPAMZ-GMQQQROESA-O
InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/p+1/t17-,18+,21-,22-/m1/s1
InChI=1/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/p+1/t17-,18+,21-,22-/m1/s1/fC22H26F2NO4/h25H/q+1
c1cc2c(cc1F)CC[C@@H](O2)[C@@H](C[NH2+]C[C@@H]([C@H]3CCc4cc(ccc4O3)F)O)O
C01[X(C22H26F2N1O4)]
159
C01
487
O[C@H]([C@H]1CCc2c(O1)ccc(c2)F)C[NH2+]C[C@H]([C@H]1CCc2c(O1)ccc(c2)F)O
O[C@H]([C@H]1CC[C]2[C]([CH][CH][C]([CH]2)F)O1)C[NH2]C[C@H]([C@H]1CC[C]2[C]([CH][CH][C]([CH]2)F)O1)O
O[C@@H](C[NH2]C[C@@H](O)[C@H]1CC[C]2[CH][C](F)[CH][CH][C]2O1)[C@H]3CC[C]4[CH][C](F)[CH][CH][C]4O3
InChIKey=PQKLELRRSJLJQI-GMQQQROESA-N
InChI=1S/C22H26F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,26-27H,1-2,5-6,11-12,25H2/t17-,18+,21-,22-/m1/s1
InChI=1/C22H26F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,26-27H,1-2,5-6,11-12,25H2/t17-,18+,21-,22-/m1/s1
2638.0659228716
-1400.8076737
1-A
24588.9885
107
380
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|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|A|A|A|A|A|A|A|
0.03780 0.04039 0.04320 0.07248 0.07405 0.08323 0.10261 0.11024 0.11636 0.13266 0.13713 0.14635 0.15158 0.15826 0.16426 0.16677 0.17389 0.17448 0.17845 0.18562 0.19544 0.19682 0.20953 0.21117 0.21246 0.21414 0.22157 0.22737 0.23426 0.23767 0.24676 0.24947 0.25094 0.25675 0.27274 0.28421 0.29151 0.29358 0.30203 0.30568 0.30694 0.31200 0.31776 0.32141 0.32686 0.33234 0.34063 0.34383 0.37215 0.37428 0.37637 0.40909 0.41737 0.42846 0.45836 0.46112 0.47096 0.47878 0.50641 0.51048 0.54728 0.57928 0.58516 0.59895 0.60600 0.61347 0.61834 0.62521 0.62941 0.63406 0.63820 0.65457 0.65895 0.66151 0.66763 0.68056 0.68150 0.68439 0.68874 0.69851 0.70335 0.71658 0.72380 0.72713 0.72996 0.73495 0.73939 0.74232 0.74719 0.75780 0.76280 0.77264 0.78067 0.78553 0.78833 0.79080 0.80075 0.80336 0.80436 0.80771 0.82077 0.82834 0.83747 0.86015 0.87025 0.87582 0.87920 0.88768 0.89509 0.90320 0.91527 0.91606 0.92238 0.92839 0.93823 0.94068 0.95354 0.95392 0.95946 0.96844 0.98074 0.99563 0.99986 1.00745 1.00907 1.01449 1.01975 1.02229 1.02595 1.03191 1.03682 1.04003 1.04307 1.05153 1.05425 1.05618 1.06269 1.06788 1.07630 1.08023 1.08161 1.08388 1.08668 1.10549 1.11027 1.11408 1.11841 1.12802 1.13187 1.13222 1.13937 1.14155 1.14593 1.15315 1.16585 1.18144 1.20347 1.21563 1.22876 1.24617 1.25566 1.26312 1.26597 1.28753 1.30909 1.31539 1.32125 1.32402 1.32485 1.33324 1.33960 1.34647 1.36452 1.37738 1.38907 1.39659 1.40786 1.41192 1.43637 1.44373 1.45921 1.46634 1.46874 1.47008 1.48239 1.49323 1.49857 1.51944 1.53025 1.55525 1.57143 1.58293 1.58567 1.59049 1.59630 1.60390 1.61553 1.63202 1.63541 1.64027 1.65299 1.66472 1.66841 1.67601 1.70828 1.71278 1.71743 1.74007 1.74998 1.77053 1.77827 1.77910 1.81375 1.82983 1.84172 1.86908 1.87168 1.87990 1.89404 1.90370 1.93427 1.93897 1.94358 1.96193 1.97030 1.99076 2.00050 2.00222 2.01166 2.01561 2.03023 2.03246 2.03489 2.03895 2.04707 2.05232 2.05294 2.05488 2.06334 2.07709 2.08126 2.08825 2.10028 2.11387 2.11900 2.12428 2.12776 2.13731 2.14508 2.14974 2.15829 2.16945 2.17885 2.18063 2.18741 2.19815 2.19996 2.20994 2.21660 2.21843 2.22651 2.24258 2.24508 2.26092 2.28121 2.30132 2.30891 2.31969 2.32548 2.33073 2.35244 2.35298 2.35909 2.37123 2.38856 2.39686 2.40492 2.42464 2.42760 2.43069 2.44139 2.45378 2.46137 2.47049 2.48846 2.49173 2.51051 2.51161 2.51960 2.52460 2.52781 2.53663 2.54263 2.54864 2.57118 2.58261 2.59339 2.61131 2.62608 2.65096 2.66123 2.66219 2.66830 2.68209 2.71267 2.73398 2.74091 2.74196 2.76479 2.77527 2.78186 2.79690 2.81355 2.82262 2.83543 2.84139 2.84953 2.86223 2.87176 2.87983 2.91170 2.91854 2.92674 2.94036 2.94596 2.97223 2.98307 3.00447 3.01225 3.02652 3.03250 3.07214 3.07654 3.08747 3.09683 3.10383 3.11619 3.14093 3.16281 3.20135 3.20666 3.33397 3.33883 3.35509 3.35741 3.42373 3.42641 3.57039 3.57346 3.76932 3.77257 4.08453 4.17077 4.20832 4.40664 4.43218 4.43488 4.44205 4.45908 4.46232 4.50453 4.50982 4.57229 4.58548 4.62828 4.63479 4.68441 4.68531 4.73793 4.77252 4.80746 4.83096 4.84575 4.85544 4.93786 4.95474 5.08406 5.09184 5.80463 5.80579
11.87005
0.4173 -5.2800 1.6810
5.5568
|XX|YY|ZZ|XY|XZ|YZ|
-129.3079 -162.6865 -147.3116 0.2959 21.0293 -5.0395
|XX|YY|ZZ|XY|XZ|YZ|
17.1275 -16.2512 -0.8763 0.2959 21.0293 -5.0395
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
63.1076 8.4294 -14.1820 -4.9143 -166.3174 2.3293 -8.1596 -4.7246 17.4064 -49.2579
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-28099.4794 -2637.7180 -1017.7806 -64.8699 1018.0338 15.0192 -58.2701 -22.6631 27.7548 -5252.4003 -4552.0802 -536.8424 65.7180 -108.7763 -22.1131
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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|
9.8251 18.2724 26.4307 41.3069 46.7553 60.4342 78.3048 89.5200 114.2478 136.6031 151.6260 163.6625 174.0362 181.5993 197.0886 203.9051 235.8707 250.5062 263.6802 285.9025 297.4941 322.3014 333.8915 345.9601 402.1520 415.7012 424.9473 434.7693 448.1204 455.3761 489.2656 493.5337 504.6432 507.1060 516.4918 523.6298 532.6232 558.2417 585.2952 587.4110 602.4829 628.0746 633.5249 643.1094 677.5806 701.9050 728.8763 780.0700 780.9460 795.3045 797.0669 856.4728 874.4671 893.1614 929.2448 934.0727 936.8376 946.8421 972.4218 983.6635 986.1648 1000.2401 1004.9326 1015.9169 1025.4985 1027.3475 1061.4441 1074.3094 1074.6014 1084.1333 1094.8222 1098.6494 1102.9649 1122.9727 1172.5216 1175.1237 1190.2316 1194.4559 1201.0226 1211.1555 1223.5451 1230.9685 1232.0174 1243.7680 1253.8304 1268.6701 1281.8723 1303.5340 1304.7682 1307.4879 1324.2250 1345.5238 1346.3372 1356.4835 1357.6538 1371.7753 1392.5522 1405.0136 1408.4510 1412.8285 1436.8274 1437.2509 1449.5986 1461.0289 1480.0561 1492.6185 1495.0123 1499.9409 1515.5131 1517.9159 1524.6055 1543.1406 1546.9654 1557.7858 1563.2349 1589.6381 1594.9205 1599.4881 1601.0163 1603.6778 1627.0068 1627.4142 1634.6437 1641.4174 1642.1903 1649.7185 1680.1042 1680.9333 1802.7200 1803.0214 1832.8609 1833.4067 1850.2910 3142.2829 3194.9991 3206.8312 3208.7917 3224.7754 3230.1371 3247.9412 3253.4053 3264.7950 3265.7107 3277.8900 3278.5568 3279.0616 3283.9926 3349.8151 3366.2737 3388.3251 3388.7432 3390.4039 3390.4489 3410.9994 3411.2194 3624.7293 3707.2081 4046.5684 4082.9810
6.6504 4.8477 5.0670 7.0165 6.5458 5.1050 3.8035 5.7670 3.6304 3.8682 3.2950 3.7454 4.1613 5.5943 5.7738 2.4457 4.4888 2.8032 3.0748 2.4273 1.8918 3.4031 5.8984 3.9603 3.9000 4.2654 5.8114 5.5418 3.2312 4.3917 3.5870 4.3369 3.1981 3.1417 3.5684 3.3495 1.1048 6.3990 5.3743 3.9530 3.7185 2.9295 2.9944 3.3526 2.9402 2.7258 4.3265 4.0805 3.9810 4.9386 5.1491 5.4040 1.3265 2.4833 2.0073 1.4418 1.5708 2.0789 2.0251 2.6516 2.6529 1.5265 1.5011 2.2377 3.2882 3.3247 2.4028 1.3417 1.3473 2.8038 3.3612 2.3031 2.3184 1.9460 2.1857 2.2144 2.1190 2.6422 2.4478 2.5750 2.3031 2.0241 1.9126 2.1088 2.3316 2.0271 1.2374 1.7367 2.3545 1.8800 1.5367 1.5723 1.5338 2.0378 2.2089 1.4629 1.5592 1.3725 1.4238 1.2882 5.2195 5.0283 1.3109 1.2531 1.2812 1.4109 1.4732 1.3947 1.3512 1.2758 1.2071 1.2645 1.3559 1.3113 1.4245 2.0243 2.5997 2.8779 2.0749 1.4533 1.1034 1.1035 1.0833 1.1208 1.1222 1.0857 3.0012 3.0109 7.4252 7.3954 6.6027 6.5929 1.0718 1.0841 1.0851 1.0706 1.0702 1.0645 1.0631 1.0876 1.0875 1.0963 1.0947 1.0940 1.0877 1.0903 1.0644 1.1108 1.1070 1.0913 1.0923 1.0923 1.0935 1.0967 1.0966 1.0611 1.0893 1.0662 1.0673
0.0004 0.0010 0.0021 0.0071 0.0084 0.0110 0.0137 0.0272 0.0279 0.0425 0.0446 0.0591 0.0743 0.1087 0.1321 0.0599 0.1471 0.1036 0.1260 0.1169 0.0986 0.2083 0.3874 0.2793 0.3716 0.4343 0.6183 0.6172 0.3823 0.5366 0.5059 0.6224 0.4799 0.4760 0.5609 0.5411 0.1847 1.1749 1.0847 0.8036 0.7952 0.6809 0.7081 0.8170 0.7953 0.7912 1.3542 1.4629 1.4305 1.8404 1.9274 2.3356 0.5976 1.1672 1.0212 0.7412 0.8123 1.0981 1.1282 1.5116 1.5201 0.8998 0.8932 1.3607 2.0374 2.0674 1.5950 0.9123 0.9166 1.9416 2.3737 1.6379 1.6617 1.4459 1.7704 1.8016 1.7686 2.2210 2.0803 2.2255 2.0315 1.8071 1.7104 1.9221 2.1596 1.9223 1.1979 1.7387 2.3617 1.8936 1.5877 1.6772 1.6381 2.2092 2.3988 1.6220 1.7815 1.5963 1.6641 1.5150 6.3487 6.1198 1.6230 1.5760 1.6536 1.8520 1.9399 1.8488 1.8284 1.7319 1.6532 1.7741 1.9118 1.8748 2.0509 3.0138 3.8963 4.3379 3.1336 2.2021 1.7210 1.7220 1.7055 1.7791 1.7831 1.7409 4.9914 5.0125 14.2172 14.1649 13.0686 13.0570 2.1619 6.3066 6.5262 6.4870 6.4922 6.5224 6.5351 6.7600 6.7817 6.8847 6.8788 6.9258 6.8885 6.9068 6.7631 7.3438 7.3906 7.3817 7.3903 7.3977 7.4057 7.5183 7.5186 8.2139 8.8204 10.2862 10.4835
1.8289 1.5853 0.7515 0.8263 0.2618 0.9924 2.9577 1.9590 4.0961 1.9519 0.9876 5.1953 6.4278 4.6311 6.5992 7.7206 7.5024 0.9114 3.9839 101.0134 70.9892 16.1584 22.1423 5.7058 2.1574 2.7465 5.5202 17.8416 4.4536 6.8561 9.0921 1.8810 1.7028 3.7061 7.0918 7.4009 111.8155 0.6150 7.6244 3.1807 5.0372 3.1092 1.2191 1.5816 2.5936 5.3922 19.4157 1.9930 0.7898 0.6644 0.4495 44.4712 6.5343 31.1237 20.6751 23.8351 33.4745 37.6399 32.7635 4.0679 2.9039 46.6991 37.8088 5.7717 8.4482 16.6896 40.5276 0.4557 0.3360 25.1207 10.8119 4.7820 13.1990 5.4773 1.7487 115.5960 20.8311 43.3112 11.7150 19.9078 14.3529 15.7576 20.3413 19.6651 20.9975 70.7275 51.9514 41.0447 1.1543 31.8812 70.0473 75.9027 61.7552 270.0559 176.8142 18.7282 57.8577 42.8183 72.6125 26.3909 5.3858 4.1355 1.8039 48.2713 4.4896 6.5551 0.9729 0.7054 71.5063 104.4150 38.1922 0.5883 4.5144 54.7919 18.5471 25.5588 6.3616 29.2895 58.5303 127.7359 3.0475 4.3941 28.8483 4.4518 5.2652 10.1384 414.7475 170.6807 2.0923 2.0269 13.4497 12.1728 48.4618 41.9763 23.6456 23.3536 25.2823 15.4955 14.5530 23.0644 19.2700 19.0857 18.4022 21.4495 0.2805 50.8123 6.1840 4.0575 3.0643 9.2051 7.4038 1.4956 0.1037 2.0380 1.7635 95.1167 70.1506 128.5336 72.2113
3.9547 2.4928 2.3932 1.0417 2.1868 1.4690 1.1223 0.3769 1.0594 1.0369 1.2903 1.5723 0.7314 1.3665 0.4324 0.3118 0.2480 1.3362 0.1373 0.5288 1.5641 2.6455 0.5313 0.7591 0.6457 2.5428 2.7673 4.7424 1.3401 2.9347 1.7987 2.3752 1.3471 0.8434 0.3744 2.3938 1.2668 1.8611 2.4349 4.6577 2.4228 0.2330 0.5326 0.6639 3.5678 1.7945 0.6259 1.7120 1.4160 19.4553 13.5225 6.1567 0.7489 6.6666 1.4980 2.1920 0.6952 0.8046 0.6311 2.0500 1.7719 2.4194 2.5238 2.4056 4.6271 5.7199 2.4793 0.3679 0.5147 0.6089 2.5293 13.1960 16.6923 2.7596 1.2452 5.9246 0.5111 4.4900 9.0944 1.5763 2.8190 2.9214 7.5841 4.7451 0.7544 7.5631 3.8227 2.8852 0.8492 6.4868 4.7060 3.9392 7.0838 3.5109 12.8127 3.9717 8.9358 6.0959 5.4724 2.1270 14.3844 14.4671 2.8953 2.2532 1.5694 4.4481 8.1357 2.9805 9.2112 3.3789 14.8963 0.8223 4.4830 3.5125 10.4769 3.4299 2.2562 0.4765 4.2076 0.7497 12.5604 15.6850 1.1968 6.7951 7.7659 14.9611 1.1642 2.1165 10.1508 10.2420 12.1730 12.4679 7.6822 55.3236 36.0795 107.5123 107.9893 45.4544 66.6543 63.6695 75.1348 113.1564 108.6490 76.8187 12.6048 56.8533 83.4347 17.4998 31.4543 15.9874 17.1816 133.0337 136.4598 141.2265 138.3384 28.1075 23.2415 34.4238 37.7265
0.7495 0.7493 0.7479 0.7492 0.7493 0.7461 0.7498 0.6796 0.6492 0.3746 0.5232 0.6706 0.6274 0.2067 0.1640 0.6033 0.6785 0.6742 0.7196 0.6336 0.7089 0.2963 0.5284 0.2804 0.7499 0.7499 0.5624 0.6301 0.6181 0.6616 0.6020 0.4981 0.4440 0.7499 0.7488 0.7473 0.7318 0.7246 0.3471 0.0440 0.6420 0.2837 0.6553 0.3492 0.3350 0.5245 0.6220 0.2852 0.3004 0.1016 0.1405 0.1196 0.7340 0.0797 0.6281 0.6771 0.7197 0.4693 0.5348 0.3902 0.3336 0.6263 0.7497 0.3658 0.3921 0.0652 0.5396 0.6343 0.6940 0.2464 0.1823 0.2195 0.3969 0.7329 0.3662 0.2633 0.6030 0.6263 0.5486 0.6710 0.7268 0.3831 0.7133 0.1661 0.3064 0.5329 0.7466 0.5657 0.7115 0.5670 0.7487 0.7484 0.7440 0.6364 0.3336 0.5286 0.5923 0.5619 0.7164 0.6548 0.1329 0.1530 0.6016 0.7313 0.6768 0.5657 0.2044 0.7499 0.4287 0.0958 0.7488 0.7430 0.6135 0.6139 0.3761 0.6025 0.4562 0.7267 0.7142 0.6644 0.7392 0.7364 0.6846 0.6270 0.6395 0.5890 0.7400 0.4097 0.6756 0.6733 0.7392 0.7325 0.5843 0.2521 0.4331 0.1537 0.1666 0.1924 0.1580 0.2199 0.1712 0.3171 0.3100 0.6839 0.7499 0.7444 0.0607 0.7265 0.5297 0.7480 0.1156 0.4342 0.3475 0.2019 0.2014 0.0078 0.5066 0.2215 0.2420
0.8568 0.8567 0.8558 0.8566 0.8567 0.8546 0.8570 0.8092 0.7873 0.5450 0.6870 0.8028 0.7711 0.3426 0.2817 0.7526 0.8084 0.8054 0.8369 0.7757 0.8297 0.4571 0.6915 0.4380 0.8571 0.8571 0.7200 0.7730 0.7640 0.7963 0.7516 0.6649 0.6149 0.8570 0.8563 0.8554 0.8451 0.8403 0.5154 0.0844 0.7820 0.4421 0.7918 0.5177 0.5019 0.6881 0.7669 0.4439 0.4621 0.1844 0.2465 0.2136 0.8466 0.1476 0.7716 0.8074 0.8370 0.6388 0.6969 0.5613 0.5003 0.7702 0.8570 0.5357 0.5633 0.1224 0.7009 0.7762 0.8194 0.3954 0.3084 0.3600 0.5683 0.8458 0.5361 0.4168 0.7524 0.7702 0.7085 0.8031 0.8418 0.5539 0.8327 0.2848 0.4691 0.6953 0.8549 0.7226 0.8314 0.7236 0.8563 0.8561 0.8532 0.7778 0.5003 0.6916 0.7439 0.7195 0.8348 0.7914 0.2347 0.2654 0.7512 0.8448 0.8072 0.7226 0.3394 0.8571 0.6001 0.1749 0.8563 0.8526 0.7605 0.7607 0.5467 0.7519 0.6266 0.8417 0.8333 0.7983 0.8501 0.8482 0.8128 0.7707 0.7801 0.7413 0.8506 0.5812 0.8064 0.8047 0.8501 0.8456 0.7376 0.4026 0.6044 0.2664 0.2856 0.3227 0.2730 0.3605 0.2924 0.4816 0.4733 0.8123 0.8571 0.8535 0.1144 0.8416 0.6925 0.8558 0.2073 0.6055 0.5158 0.3359 0.3352 0.0154 0.6725 0.3626 0.3897
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 9 6 6 6 1 8 6 1 6 7 1 1 6 6 1 6 1 6 6 6 6 6 6 6 6 8 9 8 8 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 18.99840 12.00000 12.00000 12.00000 1.00783 15.99491 12.00000 1.00783 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 18.99840 15.99491 15.99491 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
5012.2990 42800.4666 45292.1010
0.99998 -0.00034 0.00647 0.00035 1.00000 -0.00119 -0.00647 0.00119 0.99998
1
0.01728 0.00202 0.00191
0.36006 0.04217 0.03985
14.14 26.29 38.03 59.43 67.27 86.95 112.66 128.80 164.38 196.54 218.16 235.47 250.40 261.28 283.57 293.37 339.37 360.42 379.38 411.35 428.03 463.72 480.40 497.76 578.61 598.10 611.40 625.54 644.75 655.18 703.94 710.08 726.07 729.61 743.12 753.39 766.33 803.19 842.11 845.15 866.84 903.66 911.50 925.29 974.89 1009.88 1048.69 1122.35 1123.61 1144.27 1146.80 1232.27 1258.16 1285.06 1336.98 1343.92 1347.90 1362.29 1399.10 1415.27 1418.87 1439.12 1445.87 1461.68 1475.46 1478.12 1527.18 1545.69 1546.11 1559.83 1575.20 1580.71 1586.92 1615.71 1687.00 1690.74 1712.48 1718.56 1728.00 1742.58 1760.41 1771.09 1772.60 1789.50 1803.98 1825.33 1844.33 1875.49 1877.27 1881.18 1905.26 1935.91 1937.08 1951.68 1953.36 1973.68 2003.57 2021.50 2026.45 2032.75 2067.27 2067.88 2085.65 2102.09 2129.47 2147.55 2150.99 2158.08 2180.49 2183.94 2193.57 2220.24 2225.74 2241.31 2249.15 2287.13 2294.73 2301.31 2303.51 2307.33 2340.90 2341.49 2351.89 2361.63 2362.75 2373.58 2417.30 2418.49 2593.71 2594.15 2637.08 2637.86 2662.16 4521.04 4596.89 4613.91 4616.74 4639.73 4647.45 4673.06 4680.92 4697.31 4698.63 4716.15 4717.11 4717.84 4724.93 4819.64 4843.32 4875.04 4875.65 4878.04 4878.10 4907.67 4907.98 5215.18 5333.85 5822.11 5874.50
0.494425
0.518696
0.519641
0.436812
-1400.313249
-1400.288977
-1400.288033
-1400.370862
2.778098D-04
MUNgauss
RevisionA2.1
retrievium
21-Feb-2021
DUDE c1cc2c(cc1F)CC[C@@H](O2)[C@@H](C[NH2+]C[C@@H]([C@H]3CCc4cc(ccc4O3)F)O)O C00607986
RHF
6-31G(d)
(6D,10F)
C1
406.182990
|X|Y|Z|
147.019752 46.076804 29.173570
58.248204
25
|36.858105|
|13.813738|36.858105|
|7.954671|13.742579|36.858105|
|6.805038|7.879947|13.759506|36.858105|
|7.912366|6.890259|8.000522|13.684262|36.858105|
|13.788714|8.029783|6.974622|7.953995|13.875717|36.858105|
|8.165862|5.320812|4.695507|5.292425|8.186971|14.369269|97.533100|
|4.416626|5.006268|7.556554|12.583515|7.525796|5.026809|8.822942|36.858105|
|3.761876|4.554835|6.784154|7.592123|5.006841|3.898615|7.047083|12.461352|36.858105|
|3.998288|5.266999|7.992055|6.827423|4.564832|3.840221|6.849310|7.656658|12.510171|36.858105|
|3.835993|4.876960|6.912836|6.271922|4.413447|3.730056|6.741788|7.032202|8.874192|17.498780|0.500000|
|5.257975|8.105935|13.837089|7.890781|5.203009|4.638886|7.890420|6.589300|7.895451|13.528346|0.258847|73.516695|
|3.204534|4.086526|5.255200|4.492895|3.387121|3.012830|5.609862|4.913305|7.467983|12.474624|0.246532|14.579118|36.858105|
|2.784964|3.394104|4.267038|3.937400|3.059323|2.692162|5.120771|4.592708|7.004917|8.899713|0.208838|10.369829|17.563406|0.500000|
|3.030613|3.856912|4.525558|3.736488|2.970087|2.762055|5.219440|3.802955|4.890513|7.543338|0.197856|11.737543|12.444239|0.246167|36.858105|
|2.531968|3.098083|3.461565|2.962978|2.455353|2.319680|4.496590|3.032440|3.806529|4.990424|0.129044|8.181892|7.763494|0.192685|12.748318|53.358707|
|2.557070|3.134132|3.484876|2.969501|2.463905|2.334788|4.523880|3.019804|3.826721|4.836685|0.118509|8.236956|7.523427|0.181194|9.294852|25.558088|0.500000|
|2.308368|2.763880|3.121519|2.769929|2.310326|2.157738|4.221740|2.924593|3.698832|4.608802|0.121463|7.151324|7.082977|0.206339|9.237532|25.680843|0.329570|0.500000|
|2.324905|2.787114|2.963047|2.541946|2.176156|2.107099|4.148619|2.532536|2.998325|3.783162|0.102293|6.593257|4.969049|0.126324|7.513819|17.338888|0.256929|0.256801|36.858105|
|2.020329|2.362457|2.484541|2.182657|1.903644|1.849689|3.696946|2.190587|2.569729|3.056471|0.081404|5.335303|3.909425|0.103952|4.970230|10.580797|0.206810|0.198614|12.459434|36.858105|
|1.884679|2.181883|2.325547|2.083694|1.819372|1.750556|3.514646|2.131698|2.512673|2.929754|0.078653|4.955976|3.761283|0.104789|4.585188|9.540306|0.180888|0.210902|8.897338|17.574140|0.500000|
|1.853036|2.127654|2.180990|1.927384|1.715753|1.691452|3.423028|1.908155|2.170349|2.537462|0.068741|4.526942|3.051184|0.081005|3.773874|6.785181|0.133047|0.128902|7.532135|12.478340|0.248098|36.858105|
|1.936974|2.227627|2.242663|1.958813|1.752150|1.746953|3.534861|1.907561|2.148899|2.522231|0.067967|4.625563|2.976381|0.077190|3.673767|6.299079|0.127176|0.114440|6.783209|8.892831|0.174821|17.432749|0.500000|
|1.634727|1.845729|1.890933|1.701019|1.531141|1.508439|3.084831|1.696502|1.915835|2.172443|0.058647|3.850639|2.570147|0.069688|2.998024|5.189116|0.105601|0.103729|4.892513|7.480253|0.195562|12.512012|0.246096|36.858105|
|1.519686|1.693910|1.711002|1.546088|1.409910|1.401569|2.891946|1.529196|1.694951|1.907490|0.051990|3.416868|2.188079|0.059103|2.528992|4.128914|0.083291|0.081872|3.803734|4.919301|0.128293|7.665997|0.195838|12.465993|36.858105|
|1.521528|1.692388|1.705732|1.542418|1.409553|1.403260|2.898783|1.522808|1.674670|1.898993|0.052583|3.392468|2.152555|0.058164|2.532050|4.030813|0.078681|0.079905|3.793368|4.493611|0.118178|6.846574|0.174976|7.605875|12.582560|36.858105|
|1.399373|1.537845|1.540766|1.404796|1.296754|1.296031|2.699232|1.384505|1.503833|1.686871|0.046968|3.018768|1.875195|0.050830|2.167315|3.339747|0.065385|0.066558|3.010449|3.387217|0.090743|4.573113|0.122981|5.012422|7.525536|13.682738|36.858105|
|1.380910|1.510609|1.511170|1.382652|1.281055|1.281693|2.676595|1.361552|1.467262|1.647385|0.046376|2.941674|1.808756|0.049098|2.095656|3.153806|0.060913|0.062959|2.815129|3.011859|0.081237|3.846872|0.103885|3.903390|5.027054|7.954577|13.878856|36.858105|
|1.470941|1.616824|1.622706|1.480829|1.366268|1.363898|2.836720|1.458956|1.572750|1.784453|0.050766|3.172127|1.957516|0.053104|2.308043|3.440808|0.065111|0.068596|3.117252|3.202497|0.086339|4.006413|0.106820|3.767843|4.417391|6.807155|7.914132|13.787761|36.858105|
|1.614580|1.799014|1.818359|1.644211|1.499756|1.490305|3.070639|1.622889|1.770435|2.040501|0.058063|3.613021|2.278116|0.061596|2.763276|4.208439|0.078125|0.083417|4.011293|4.082173|0.108762|5.280852|0.135832|4.563819|5.007052|7.882305|6.890900|8.029118|13.816061|36.858105|
|1.646770|1.848860|1.874113|1.684525|1.527225|1.515008|3.108570|1.664819|1.839272|2.121753|0.059362|3.767343|2.422138|0.065297|2.944600|4.706449|0.088704|0.092796|4.682028|5.253180|0.136624|8.028745|0.192905|6.803228|7.557618|13.756067|7.995971|6.970356|7.951966|13.738193|36.858105|
|1.810596|2.067126|2.121019|1.886896|1.685426|1.659981|3.368841|1.872784|2.107285|2.476234|0.068853|4.365984|2.918677|0.078314|3.683651|6.255016|0.114833|0.121815|6.984433|8.178839|0.200726|13.602168|0.259761|7.905523|6.585067|7.888661|5.202455|4.639441|5.260881|8.113619|13.858153|73.516695|
|1.275342|1.381731|1.377360|1.269169|1.185199|1.188781|2.499650|1.249002|1.334693|1.483502|0.041804|2.652291|1.609254|0.043785|1.834629|2.717297|0.052864|0.054424|2.356219|2.492525|0.067686|3.047975|0.083406|3.134604|3.920965|5.291753|8.185785|14.364311|8.163705|5.319941|4.693043|6.234456|97.533100|
|2.072634|2.429873|2.553155|2.235247|1.946986|1.893350|3.777429|2.235973|2.647691|3.090944|0.079519|5.494736|3.986840|0.104357|4.679141|9.599858|0.235575|0.175660|8.002227|13.578832|0.264676|7.801333|0.198615|6.245282|4.302975|3.699071|2.915955|2.577625|2.661786|3.213089|3.979545|9.420774|4.937173|73.516695|
|3.121405|3.948890|4.841091|4.109456|3.196420|2.902715|5.450666|4.322744|6.254379|7.848517|0.158306|12.575596|13.621506|0.263958|8.030929|9.658950|0.240498|0.175052|4.713016|4.002943|0.105063|3.094642|0.085015|2.651684|2.234737|2.141341|1.858286|1.765597|1.878379|2.170371|2.356757|5.032565|3.540252|7.942327|73.516695|
|17.749942|8.876686|5.638848|4.919395|5.649239|8.942350|16.682403|3.536747|3.119927|3.331472|0.089629|7.535286|2.798349|0.068255|2.718697|3.169377|0.065401|0.058957|2.186962|1.920629|0.049584|1.788886|0.052347|1.584793|1.487781|1.491439|1.379508|1.363081|1.446871|1.577502|1.605379|3.108206|2.843843|3.500763|4.906371|0.500000|
|8.911647|17.735945|8.949705|5.635821|4.962660|5.676666|9.601430|4.097440|4.006506|4.862332|0.125077|13.313506|4.081554|0.092780|4.080542|4.515654|0.093633|0.080360|3.052019|2.564088|0.064637|2.323090|0.068604|1.990969|1.829050|1.826591|1.651723|1.617456|1.731437|1.935839|1.999393|3.988076|3.313166|4.697213|7.152793|0.212456|0.500000|
|5.652459|4.962246|5.660734|8.861661|17.728319|8.999663|16.791899|6.930662|4.533295|3.933916|0.107347|7.436530|3.016018|0.077956|2.640183|3.027180|0.061889|0.058985|1.978297|1.751381|0.046918|1.584504|0.044695|1.427338|1.317968|1.317856|1.218011|1.205229|1.282709|1.400554|1.422502|2.775132|2.519335|3.178253|5.066676|0.124764|0.107708|0.500000|
|3.971192|4.242741|5.748881|8.896957|6.985830|4.696703|8.667647|17.579426|8.840807|5.566653|0.141267|8.943163|4.071950|0.109097|3.208855|3.640749|0.074978|0.072451|2.261569|2.001306|0.054399|1.755836|0.048729|1.582109|1.431201|1.418162|1.295374|1.271559|1.353679|1.495016|1.536397|3.049477|2.637140|3.664361|6.750639|0.090499|0.098086|0.203400|0.500000|
|3.982138|4.382203|6.093994|8.915815|6.518254|4.555357|8.313778|17.526539|8.842222|6.653678|0.198994|9.766076|4.467180|0.120175|3.631792|3.934445|0.078138|0.078377|2.449231|2.109426|0.057431|1.851126|0.051131|1.646018|1.491095|1.498412|1.368169|1.354969|1.459938|1.620894|1.646043|3.276190|2.801928|3.758461|6.695178|0.090679|0.102004|0.178179|0.304096|0.500000|
|3.654880|4.395757|6.201046|6.596223|4.652443|3.742792|6.840820|8.812172|17.564250|8.907497|0.174228|12.736853|6.886588|0.176636|4.516340|5.067769|0.108596|0.099999|2.928530|2.571400|0.069586|2.164501|0.059787|1.927773|1.698874|1.657963|1.486178|1.438756|1.528838|1.716690|1.802485|3.670347|2.946730|4.846714|12.429509|0.085163|0.109140|0.117364|0.219213|0.174027|0.500000|
|3.129077|3.648652|4.962604|5.539732|4.090517|3.268240|6.144542|8.810037|17.560418|8.858632|0.212518|10.128906|6.801154|0.209191|4.574614|5.027140|0.101479|0.103931|2.903280|2.519331|0.069851|2.121658|0.057558|1.889468|1.667241|1.649872|1.483553|1.449668|1.555253|1.749167|1.812946|3.688501|2.969742|4.564378|9.843478|0.074123|0.091669|0.108151|0.205225|0.220306|0.302358|0.500000|
|2.854093|3.532145|4.109744|3.527099|2.850550|2.641620|5.044585|3.649137|4.500799|6.630014|0.203742|9.841732|8.697688|0.213900|17.619384|12.347638|0.181035|0.223947|6.746411|4.518672|0.120189|3.582620|0.095241|2.862960|2.454272|2.519773|2.175471|2.138296|2.396109|2.881103|2.983883|6.568468|4.212874|7.132437|10.193941|0.071449|0.101972|0.071253|0.085310|0.101142|0.110801|0.121804|0.500000|
|3.407225|4.500289|5.052890|3.909399|3.128348|2.990772|5.591851|3.729289|4.536308|6.977923|0.181784|13.341483|8.817368|0.173723|17.646572|12.424760|0.217985|0.181022|7.089985|4.704169|0.114707|3.758364|0.106277|2.947578|2.534336|2.545211|2.186425|2.116808|2.328722|2.776777|2.950308|6.474445|4.173954|8.032449|12.522458|0.085239|0.139322|0.075686|0.087201|0.097769|0.118293|0.112569|0.299966|0.500000|
|2.223327|2.631487|2.800995|2.441257|2.104430|2.032985|4.025649|2.449980|2.854784|3.583377|0.101079|6.102624|4.508070|0.118771|6.764547|12.319815|0.180382|0.222537|17.675490|8.741304|0.214541|6.693984|0.161631|4.531089|3.680058|3.891579|3.119104|2.998641|3.443992|4.585030|5.093665|13.637357|5.601515|10.187525|7.161315|0.058170|0.079075|0.053476|0.060636|0.067116|0.075810|0.077938|0.197666|0.172485|0.500000|
|2.516503|3.052196|3.154296|2.636772|2.267872|2.232769|4.378519|2.550346|2.961832|3.782932|0.101764|6.992541|4.718836|0.114235|7.073970|12.441606|0.218679|0.181162|17.611866|8.780384|0.173577|6.878593|0.202463|4.499898|3.693629|3.702826|2.978714|2.796244|3.085935|3.913802|4.499314|11.155575|5.291261|12.478956|8.139876|0.066260|0.095674|0.056653|0.063037|0.068051|0.080655|0.077737|0.170631|0.221076|0.300339|0.500000|
|1.636032|1.846117|1.890163|1.700782|1.531772|1.509618|3.088095|1.695256|1.920601|2.156910|0.057448|3.845508|2.558180|0.069163|2.909725|5.039856|0.107062|0.100275|4.488367|6.831428|0.176056|8.825483|0.210617|17.574483|8.796614|5.538248|4.089218|3.268162|3.130058|3.650464|4.965816|10.129564|6.143512|12.286673|4.825767|0.044071|0.055308|0.039667|0.044149|0.045329|0.054334|0.052445|0.075586|0.079712|0.110800|0.116871|0.500000|
|1.566094|1.762674|1.825427|1.659316|1.491662|1.458407|2.986477|1.675049|1.898369|2.135971|0.057970|3.716673|2.537922|0.070246|2.928827|5.082399|0.101708|0.106005|4.615298|6.878744|0.212960|8.941714|0.174305|17.544255|8.824591|6.641457|4.675119|3.762736|3.678564|4.431057|6.262290|12.839029|6.868127|9.909656|4.599109|0.041981|0.052256|0.038829|0.043480|0.045375|0.052862|0.052619|0.078913|0.078039|0.123455|0.112564|0.302222|0.500000|
|1.543467|1.716987|1.715858|1.543053|1.413220|1.415046|2.924430|1.512112|1.666953|1.874379|0.050827|3.407059|2.130578|0.056893|2.448521|3.935719|0.080686|0.076568|3.583662|4.480112|0.112126|6.660107|0.199625|8.838040|17.524075|8.905544|6.508898|4.549638|3.977812|4.377776|6.088940|9.762076|8.304113|7.391460|3.911758|0.042223|0.051849|0.036604|0.039366|0.040776|0.046630|0.045190|0.065283|0.069377|0.094212|0.100612|0.219156|0.173947|0.500000|
|1.404766|1.553699|1.573133|1.435241|1.315049|1.304741|2.705966|1.426951|1.576315|1.750800|0.047726|3.117714|1.995188|0.054432|2.259234|3.643420|0.073903|0.073499|3.218208|4.074239|0.111412|5.570388|0.141470|8.843364|17.578993|8.895047|6.986213|4.698240|3.973168|4.244747|5.750096|8.937793|8.668844|6.577444|3.629824|0.038221|0.046240|0.034330|0.037321|0.038705|0.043980|0.043302|0.061151|0.062365|0.087201|0.085927|0.205501|0.219032|0.304099|0.500000|
|1.321301|1.443729|1.443207|1.321392|1.225452|1.226658|2.565551|1.302200|1.410195|1.566967|0.043423|2.810433|1.733998|0.047072|1.972341|3.026089|0.060052|0.060460|2.661291|3.016910|0.081239|3.939252|0.107636|4.536261|6.930837|8.861067|17.727640|9.000428|5.652987|4.962518|5.658815|7.435417|16.789170|4.784609|3.083700|0.036279|0.042970|0.032057|0.034020|0.035664|0.038904|0.038644|0.054605|0.055291|0.075265|0.073388|0.108096|0.117709|0.177984|0.203380|0.500000|
|1.433263|1.565109|1.568381|1.439147|1.334660|1.333709|2.785043|1.417408|1.515213|1.712599|0.049102|3.039875|1.853999|0.050402|2.169969|3.163914|0.059725|0.063256|2.796710|2.796429|0.075887|3.337106|0.089805|3.124255|3.537218|4.920458|5.650079|8.942322|17.749435|8.878105|5.637810|7.539450|16.679654|4.198934|3.137413|0.039226|0.046341|0.034902|0.036550|0.039623|0.040719|0.041683|0.063221|0.060851|0.086371|0.077208|0.074147|0.085653|0.090588|0.090541|0.124770|0.500000|
|1.703167|1.906011|1.936226|1.748461|1.587864|1.572743|3.227651|1.728236|1.884856|2.195774|0.063316|3.861907|2.443250|0.066065|3.018146|4.503535|0.081580|0.089234|4.294737|4.075560|0.109049|4.873408|0.125293|4.014056|4.098131|5.637259|4.963132|5.676466|8.912349|17.737707|8.951313|13.330314|9.600375|5.639282|4.050915|0.046018|0.056855|0.041124|0.043928|0.048258|0.050262|0.051800|0.089685|0.083946|0.144378|0.115661|0.091730|0.109975|0.101917|0.098136|0.107715|0.212483|0.500000|
|2.079508|2.427982|2.497574|2.171880|1.911121|1.881882|3.768199|2.136375|2.485298|2.886937|0.074294|5.289815|3.582876|0.092040|4.167691|7.748220|0.186512|0.138147|6.698293|9.698914|0.191066|7.697375|0.228014|6.276808|4.521357|3.786134|2.990158|2.613366|2.661634|3.173430|3.955956|8.996379|5.015759|35.672938|7.194848|0.055417|0.074289|0.048611|0.054892|0.055942|0.071404|0.066155|0.099834|0.117546|0.138724|0.186584|0.203188|0.144233|0.127663|0.106218|0.077304|0.065382|0.085716|0.500000|
|3.579982|4.681896|5.763061|4.630028|3.554850|3.260309|6.014279|4.588341|6.339260|7.893967|0.154735|15.429752|9.870762|0.191892|6.826215|7.866965|0.190760|0.138669|4.238895|3.614611|0.092906|2.902607|0.081684|2.493182|2.138304|2.051673|1.793723|1.707715|1.811412|2.076656|2.243357|4.721143|3.440418|7.209850|35.562846|0.086977|0.133219|0.086087|0.111578|0.107466|0.205997|0.144318|0.140295|0.191091|0.101284|0.120608|0.071144|0.066702|0.059219|0.054229|0.046669|0.047417|0.060395|0.106392|0.500000|
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