Version2.0
2020-02-02T15:28:27Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
30-Nov-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(cc1)n2c3c(c(=O)[nH]c2=O)[C@@](C(=O)N3)(C(F)(F)F)NC(=O)c4ccc(cc4)C(C)(C)C C12462105
RHF
6-31G(d)
(6D,7F)
Cc1ccc(cc1)n2c3c(c(=O)[nH]c2=O)[C@@](C(=O)N3)(C(F)(F)F)NC(=O)c4ccc(cc4)C(C)(C)C
C01[X(C25H23F3N4O4)]
171
C1
586
Cc1ccc(cc1)n1c(=O)[nH]c(=O)c2c1NC(=O)[C@@]2(NC(=O)c1ccc(cc1)C(C)(C)C)C(F)(F)F
Cc1ccc(cc1)n1c(=O)[nH]c(=O)c2c1NC(=O)[C@@]2(NC(=O)c1ccc(cc1)C(C)(C)C)C(F)(F)F
Cc1ccc(cc1)N2C(=O)NC(=O)C3=C2NC(=O)[C@@]3(NC(=O)c4ccc(cc4)C(C)(C)C)C(F)(F)F
InChIKey=JXBSAMWHCOAEIF-XMMPIXPASA-N
InChI=1S/C25H23F3N4O4/c1-13-5-11-16(12-6-13)32-18-17(20(34)30-22(32)36)24(21(35)29-18,25(26,27)28)31-19(33)14-7-9-15(10-8-14)23(2,3)4/h5-12H,1-4H3,(H,29,35)(H,31,33)(H,30,34,36)/t24-/m1/s1
InChI=1/C25H23F3N4O4/c1-13-5-11-16(12-6-13)32-18-17(20(34)30-22(32)36)24(21(35)29-18,25(26,27)28)31-19(33)14-7-9-15(10-8-14)23(2,3)4/h5-12H,1-4H3,(H,29,35)(H,31,33)(H,30,34,36)/t24-/m1/s1/f/h29-31H
Cc1ccc(cc1)n2c3c(c(=O)[nH]c2=O)[C@@](C(=O)N3)(C(F)(F)F)NC(=O)c4ccc(cc4)C(C)(C)C
C01[X(C25H23F3N4O4)]
171
C01
586
Cc1ccc(cc1)n1c(=O)[nH]c(=O)c2c1NC(=O)[C@@]2(NC(=O)c1ccc(cc1)C(C)(C)C)C(F)(F)F
O=C1NC(=O)N([C@H]2[C@@H]1[C@@](NC(=O)c1ccc(cc1)C(C)(C)C)(C(=O)N2)C(F)(F)F)c1ccc(cc1)C
Cc1ccc(cc1)N2[C@@H]3NC(=O)[C@](NC(=O)c4ccc(cc4)C(C)(C)C)([C@@H]3C(=O)NC2=O)C(F)(F)F
InChIKey=LTILHPIRWCDDHW-LLJLJFOGSA-N
InChI=1S/C25H25F3N4O4/c1-13-5-11-16(12-6-13)32-18-17(20(34)30-22(32)36)24(21(35)29-18,25(26,27)28)31-19(33)14-7-9-15(10-8-14)23(2,3)4/h5-12,17-18H,1-4H3,(H,29,35)(H,31,33)(H,30,34,36)/t17-,18-,24+/m0/s1
InChI=1/C25H25F3N4O4/c1-13-5-11-16(12-6-13)32-18-17(20(34)30-22(32)36)24(21(35)29-18,25(26,27)28)31-19(33)14-7-9-15(10-8-14)23(2,3)4/h5-12,17-18H,1-4H3,(H,29,35)(H,31,33)(H,30,34,36)/t17-,18-,24+/m0/s1/f/h29-31H
3968.3121213922
-1775.7812411
1-A
21912.4501
130
456
586
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11.94135
-1.1263 -3.2442 -0.8437
3.5363
|XX|YY|ZZ|XY|XZ|YZ|
-155.3479 -207.2308 -226.0089 2.8701 13.2714 10.7575
|XX|YY|ZZ|XY|XZ|YZ|
40.8479 -11.0349 -29.8130 2.8701 13.2714 10.7575
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-89.1536 25.7687 11.2798 -29.8233 -44.5395 -76.8645 24.1335 8.8620 -25.3404 -36.2391
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-20029.8878 -4385.9128 -2551.9710 94.2703 523.5001 151.5183 22.8429 49.1548 38.4764 -4217.5632 -4363.2204 -1202.8472 248.6561 40.8826 -82.0675
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500.16714
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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
13.3678 15.5466 23.1679 23.4309 27.4298 46.3479 48.0599 51.1816 61.6259 66.0226 81.9081 86.8937 112.5627 121.3226 136.2173 151.9250 174.5386 185.5408 190.3470 204.8427 223.0910 240.1966 250.8138 262.1423 269.3011 291.6689 308.7593 318.7354 329.6545 339.0109 349.1268 353.4720 368.0232 370.0278 391.9481 404.9850 413.3534 420.4331 440.7676 451.6272 459.8620 461.8084 472.1843 489.3139 504.5885 514.3654 523.2820 552.8878 580.0246 585.3593 604.6175 607.1830 626.7695 639.1344 662.7979 678.9698 695.0737 698.8218 705.0295 748.2037 776.7298 782.7239 792.6221 799.3144 801.4504 815.9538 844.5405 850.5849 863.2948 866.4530 877.2281 899.2111 911.6799 940.0305 950.8401 952.7421 959.6646 967.9860 1013.0422 1020.9406 1043.0751 1052.0693 1083.8408 1095.1957 1100.2789 1103.7279 1109.8337 1113.7089 1117.5062 1129.7953 1137.2079 1141.1006 1153.8940 1174.7522 1193.8382 1195.4747 1208.4974 1219.4258 1235.6077 1271.7034 1289.3710 1300.5616 1303.4922 1306.7270 1326.0793 1328.7023 1350.1240 1366.9587 1372.2472 1390.8180 1399.3516 1415.8580 1416.5926 1427.3581 1446.9735 1458.4338 1464.8430 1468.7088 1488.5321 1549.6707 1555.3097 1556.8802 1567.2120 1569.0504 1570.7356 1574.1342 1586.9568 1631.2764 1633.5604 1634.1937 1637.4796 1638.4063 1651.2143 1657.8131 1668.1837 1680.8877 1687.3355 1693.3348 1712.3484 1759.2805 1776.8380 1807.4806 1819.3713 1820.7369 1930.5012 1967.7722 2001.2786 2080.8345 3203.4227 3203.5215 3208.7186 3213.6313 3264.0190 3264.4491 3266.7218 3273.1914 3275.6551 3279.2372 3282.4120 3288.6522 3365.2648 3366.8712 3369.0203 3381.0311 3387.3600 3391.8773 3404.5556 3414.9623 3851.3569 3882.2082 3893.8867
5.3166 4.9022 3.0275 1.1185 3.4078 6.2691 5.7499 6.9852 8.0158 5.2736 7.6992 5.9872 7.5532 8.7374 7.3545 7.9735 4.8047 8.8284 4.2390 5.2770 6.0771 3.8683 2.0268 3.2573 2.8669 1.5947 2.7980 4.4084 4.8698 5.2644 4.0346 5.3978 1.7476 1.4237 3.6671 5.2266 3.1067 4.6898 4.4963 1.6893 2.9429 2.6892 2.6052 3.0943 4.4362 2.5082 2.9226 5.5875 7.3473 4.8461 5.9708 3.4799 4.6417 4.6454 7.9518 3.9220 1.6831 6.7790 5.1166 4.9887 4.8438 4.3837 5.0754 4.2522 4.3617 7.1278 8.9768 9.6886 4.7914 4.9030 8.6136 3.4017 2.6243 2.4878 1.2885 2.0903 1.6585 1.9384 1.7135 1.7126 8.4571 1.1942 1.4238 1.5074 1.3745 1.3686 3.6857 3.4966 1.4197 4.6426 3.1656 1.4735 1.3866 1.5535 4.4210 1.8811 4.0490 2.2656 2.5144 3.7755 3.0519 1.4924 1.9653 3.6338 2.7817 1.2226 2.6269 3.3249 3.8580 12.3343 7.2726 2.9774 7.0308 3.1134 4.5560 1.3311 7.0728 1.3396 2.8723 1.4794 1.2360 3.2214 1.5503 1.7746 1.9259 2.4798 1.2212 1.0499 1.0578 1.0481 1.0889 1.0547 1.0670 1.0514 1.0650 3.3964 2.6952 2.5589 2.1249 5.7379 5.9857 7.7853 5.6591 5.3872 9.7827 9.0998 10.8273 11.7254 1.0361 1.0366 1.0387 1.0374 1.1030 1.1032 1.1003 1.1035 1.1024 1.1028 1.1018 1.1037 1.0915 1.0904 1.0902 1.0891 1.0965 1.0963 1.0951 1.0923 1.0787 1.0811 1.0789
0.0006 0.0007 0.0010 0.0004 0.0015 0.0079 0.0078 0.0108 0.0179 0.0135 0.0304 0.0266 0.0564 0.0758 0.0804 0.1084 0.0862 0.1791 0.0905 0.1305 0.1782 0.1315 0.0751 0.1319 0.1225 0.0799 0.1572 0.2639 0.3118 0.3565 0.2897 0.3974 0.1395 0.1149 0.3319 0.5051 0.3127 0.4884 0.5147 0.2030 0.3667 0.3379 0.3422 0.4365 0.6655 0.3910 0.4715 1.0063 1.4564 0.9783 1.2860 0.7559 1.0743 1.1180 2.0582 1.0653 0.4791 1.9505 1.4985 1.6454 1.7218 1.5824 1.8787 1.6007 1.6507 2.7960 3.7723 4.1300 2.1039 2.1687 3.9053 1.6206 1.2851 1.2952 0.6864 1.1179 0.8999 1.0701 1.0360 1.0518 5.4213 0.7788 0.9854 1.0652 0.9804 0.9823 2.6748 2.5553 1.0446 3.4915 2.4121 1.1305 1.0878 1.2632 3.7124 1.5840 3.4841 1.9849 2.2618 3.5975 2.9893 1.4873 1.9674 3.6558 2.8820 1.2717 2.8213 3.6605 4.2803 14.0574 8.3906 3.5166 8.3128 3.7372 5.6202 1.6681 8.9418 1.7025 3.7497 2.0932 1.7616 4.6005 2.2435 2.5741 2.7995 3.6203 1.8120 1.6461 1.6632 1.6492 1.7202 1.6682 1.7141 1.7026 1.7461 5.6539 4.5211 4.3230 3.6708 10.4634 11.1343 14.9855 11.0367 10.5222 21.4807 20.7603 25.5497 29.9126 6.2646 6.2680 6.3009 6.3124 6.9234 6.9266 6.9178 6.9660 6.9695 6.9871 6.9943 7.0329 7.2831 7.2829 7.2906 7.3354 7.4129 7.4314 7.4788 7.5050 9.4274 9.5998 9.6379
0.6554 1.1753 0.0666 0.0943 0.2965 0.3786 0.3630 0.0654 0.1582 0.1991 0.6898 4.4927 4.6842 2.4329 1.3727 2.4734 2.2736 1.8405 5.5066 4.8272 2.7462 2.9460 2.5734 1.1870 0.7752 2.1241 1.2583 8.3159 3.7330 1.4282 4.5155 2.7243 2.7106 1.3924 4.0874 7.2880 0.5290 52.7545 6.8264 44.2753 0.1878 5.6935 14.3643 1.1102 15.9414 29.3014 88.9258 27.2061 33.0115 15.4204 1.4493 0.9609 36.0834 7.3367 50.0721 6.3628 75.3166 1.9470 17.7534 15.1139 3.6831 13.0417 8.6816 3.4583 10.2311 19.0600 11.4308 3.6902 4.3928 35.6909 140.2366 28.8300 2.4568 8.3384 2.1359 15.1719 11.8152 20.1521 1.9528 0.3376 21.9707 0.1945 2.7082 0.5652 0.1553 0.0436 10.6686 27.7122 3.0835 44.4949 28.7367 7.8473 0.0098 9.7288 59.7379 0.6312 59.6674 6.5874 4.8486 131.9128 3.3287 3.8356 10.3092 19.0104 9.5087 20.4729 2.2216 6.0774 28.0091 168.6702 46.7275 45.1386 110.3596 359.8312 25.2963 2.6623 313.2182 2.9440 102.1152 2.0920 3.4114 46.1926 2.4268 5.7269 16.7139 37.0806 2.4125 0.0089 5.1810 0.0473 8.8868 0.9687 7.4685 5.2190 2.5248 523.5472 359.9440 68.3557 304.5365 30.1234 1.2912 750.7162 99.9223 40.5726 203.7023 1060.8932 751.3549 424.1668 27.1402 32.6623 33.5785 30.0175 7.0338 5.8320 23.2653 25.7657 123.1105 29.0738 64.2480 20.4314 10.5105 14.8244 11.3692 12.7901 8.2060 4.4815 7.8162 8.8952 116.5648 143.7078 58.3193
0.4284 1.3027 0.7757 1.3507 8.0223 0.5508 1.3770 2.5349 1.7716 2.2174 1.4644 0.4600 1.2576 0.0909 0.6916 0.3238 0.2927 0.0827 1.6497 1.1381 0.2793 0.3141 1.5535 1.9994 1.8931 0.7587 0.7219 1.1496 0.2781 0.6825 0.3897 0.5087 0.7527 0.2053 0.9105 6.6523 0.4225 0.8977 0.3088 2.5330 0.1861 0.1716 0.4006 1.0860 1.6854 1.8444 5.6045 0.8617 0.4360 2.1795 1.5582 1.3984 0.5301 1.7381 3.0755 8.5423 2.5736 6.5347 9.4297 0.2919 13.0407 1.2406 5.5825 6.4794 1.9573 2.1341 4.0690 3.4366 6.2171 6.0033 1.2336 14.6502 8.2131 7.8771 2.5290 6.9207 1.6177 2.1909 9.4199 8.0815 6.4008 0.0228 1.7064 2.1829 2.0628 0.0586 2.2500 1.5541 1.1896 8.9324 3.3519 4.2540 4.0135 0.7426 7.3588 0.1238 3.7216 1.2079 14.6152 10.9357 9.8464 1.5117 0.6211 3.4877 7.0507 5.1487 8.4816 9.7103 1.8911 3.2099 6.1229 4.9726 6.3589 33.6432 5.3973 1.5923 11.8686 3.3737 7.6108 2.9955 1.6893 3.6530 10.7842 8.7026 1.3183 2.4294 1.4533 12.8389 18.8139 13.4973 17.8347 20.4278 19.6682 19.6336 3.0428 17.5534 11.0406 1.7375 3.6531 2.2778 7.1819 19.1232 59.3445 183.0750 56.3464 22.9058 12.1065 23.1852 6.2609 2.0846 192.4076 318.8960 12.7782 20.9147 102.6671 23.2991 242.1724 43.9829 74.6795 65.8286 53.9506 79.5659 61.3260 52.2980 64.1576 137.2304 68.9138 87.1373 73.0542 66.9119 34.2672
0.7298 0.7495 0.7472 0.7499 0.7436 0.6979 0.7057 0.7494 0.7348 0.7421 0.7450 0.7448 0.6546 0.5692 0.5156 0.6737 0.1904 0.7483 0.7359 0.3532 0.7469 0.6670 0.2430 0.1739 0.4546 0.6871 0.6418 0.4878 0.4356 0.6087 0.6767 0.7416 0.5098 0.4636 0.7477 0.7500 0.3236 0.7482 0.6831 0.7030 0.6099 0.4295 0.7095 0.5785 0.5110 0.3036 0.1595 0.7478 0.5635 0.4499 0.2323 0.2261 0.5152 0.1189 0.7467 0.1156 0.3057 0.7458 0.6549 0.4529 0.0412 0.6145 0.0897 0.1323 0.0993 0.1947 0.0856 0.2622 0.2237 0.1443 0.2655 0.0874 0.7299 0.2700 0.5298 0.2738 0.5206 0.2684 0.7493 0.7092 0.0356 0.6980 0.7499 0.7162 0.6990 0.6626 0.1497 0.4349 0.0939 0.1286 0.5298 0.6449 0.7500 0.4441 0.1792 0.7349 0.2195 0.6951 0.1369 0.2599 0.2123 0.5926 0.5855 0.2557 0.1745 0.1726 0.7491 0.4967 0.0992 0.5447 0.2913 0.0415 0.6170 0.1983 0.1982 0.5925 0.4965 0.5317 0.3329 0.5049 0.7499 0.2473 0.4679 0.4178 0.3403 0.7459 0.7493 0.7498 0.7456 0.7499 0.7331 0.7463 0.7404 0.7491 0.1635 0.6765 0.7386 0.2025 0.6629 0.3752 0.7205 0.4931 0.6570 0.3654 0.2653 0.3436 0.1340 0.1916 0.2847 0.6861 0.0578 0.0257 0.7498 0.7494 0.7469 0.7496 0.6708 0.7495 0.7383 0.7492 0.3733 0.4546 0.6595 0.4814 0.1524 0.1720 0.1650 0.1903 0.2604 0.2300 0.1485
0.8438 0.8568 0.8553 0.8571 0.8530 0.8221 0.8275 0.8567 0.8471 0.8520 0.8539 0.8537 0.7913 0.7255 0.6804 0.8050 0.3198 0.8560 0.8479 0.5220 0.8551 0.8002 0.3911 0.2963 0.6250 0.8145 0.7818 0.6557 0.6068 0.7568 0.8072 0.8517 0.6753 0.6335 0.8556 0.8571 0.4890 0.8560 0.8117 0.8256 0.7577 0.6009 0.8300 0.7330 0.6764 0.4657 0.2751 0.8557 0.7208 0.6206 0.3770 0.3688 0.6801 0.2125 0.8550 0.2073 0.4683 0.8544 0.7915 0.6235 0.0791 0.7612 0.1647 0.2337 0.1807 0.3260 0.1576 0.4155 0.3656 0.2523 0.4196 0.1607 0.8439 0.4253 0.6926 0.4299 0.6847 0.4232 0.8567 0.8298 0.0688 0.8222 0.8571 0.8346 0.8229 0.7971 0.2604 0.6062 0.1717 0.2279 0.6926 0.7841 0.8571 0.6151 0.3039 0.8472 0.3600 0.8201 0.2408 0.4126 0.3502 0.7442 0.7386 0.4072 0.2971 0.2943 0.8566 0.6638 0.1805 0.7052 0.4511 0.0796 0.7632 0.3309 0.3309 0.7442 0.6636 0.6943 0.4995 0.6710 0.8571 0.3966 0.6375 0.5894 0.5078 0.8545 0.8567 0.8570 0.8543 0.8571 0.8460 0.8547 0.8508 0.8565 0.2810 0.8070 0.8496 0.3368 0.7973 0.5457 0.8376 0.6605 0.7930 0.5352 0.4194 0.5115 0.2364 0.3215 0.4433 0.8138 0.1093 0.0501 0.8570 0.8567 0.8551 0.8569 0.8030 0.8568 0.8495 0.8566 0.5436 0.6250 0.7948 0.6500 0.2644 0.2934 0.2833 0.3198 0.4132 0.3740 0.2586
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59
6 6 6 6 6 6 6 7 6 6 6 8 7 1 6 8 6 6 8 7 6 9 9 9 7 6 8 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
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 15.99491 12.00000 12.00000 15.99491 14.00307 12.00000 18.99840 18.99840 18.99840 14.00307 12.00000 15.99491 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
10147.1553 32566.4495 35873.1192
0.99998 -0.00182 0.00638 0.00159 0.99932 0.03676 -0.00644 -0.03675 0.99930
1
0.00854 0.00266 0.00241
0.17786 0.05542 0.05031
19.23 22.37 33.33 33.71 39.47 66.68 69.15 73.64 88.67 94.99 117.85 125.02 161.95 174.56 195.99 218.59 251.12 266.95 273.87 294.72 320.98 345.59 360.87 377.16 387.46 419.65 444.24 458.59 474.30 487.76 502.32 508.57 529.50 532.39 563.93 582.68 594.72 604.91 634.17 649.79 661.64 664.44 679.37 704.01 725.99 740.06 752.89 795.48 834.53 842.20 869.91 873.60 901.78 919.57 953.62 976.89 1000.06 1005.45 1014.38 1076.50 1117.54 1126.17 1140.41 1150.04 1153.11 1173.98 1215.11 1223.80 1242.09 1246.63 1262.14 1293.76 1311.70 1352.49 1368.05 1370.78 1380.74 1392.72 1457.54 1468.91 1500.75 1513.69 1559.41 1575.74 1583.06 1588.02 1596.80 1602.38 1607.84 1625.52 1636.19 1641.79 1660.20 1690.21 1717.67 1720.02 1738.76 1754.48 1777.76 1829.70 1855.12 1871.22 1875.43 1880.09 1907.93 1911.71 1942.53 1966.75 1974.36 2001.08 2013.35 2037.10 2038.16 2053.65 2081.87 2098.36 2107.58 2113.14 2141.67 2229.63 2237.74 2240.00 2254.87 2257.51 2259.94 2264.83 2283.28 2347.04 2350.33 2351.24 2355.97 2357.30 2375.73 2385.22 2400.14 2418.42 2427.70 2436.33 2463.69 2531.21 2556.47 2600.56 2617.67 2619.63 2777.56 2831.19 2879.39 2993.86 4609.01 4609.15 4616.63 4623.70 4696.20 4696.81 4700.08 4709.39 4712.94 4718.09 4722.66 4731.64 4841.87 4844.18 4847.27 4864.55 4873.66 4880.15 4898.40 4913.37 5541.24 5585.63 5602.43
0.488601
0.519469
0.520413
0.422123
-1775.292640
-1775.261772
-1775.260828
-1775.359118
3.296663D-04
MUNgauss
RevisionA2.0
retrievium
02-Feb-2020
DUDE Cc1ccc(cc1)n2c3c(c(=O)[nH]c2=O)[C@@](C(=O)N3)(C(F)(F)F)NC(=O)c4ccc(cc4)C(C)(C)C C12462105
RHF
6-31G(d)
(6D,10F)
C1
500.167140
|X|Y|Z|
127.612085 60.478020 44.384904
69.969411
23
|36.858105|
|12.612224|36.858105|
|7.545197|13.715329|36.858105|
|5.009256|7.888108|13.748371|36.858105|
|4.437311|6.845440|7.965852|13.782862|36.858105|
|5.015350|7.886652|6.886031|7.934944|13.764028|36.858105|
|7.555379|13.682569|7.974123|6.888820|7.971380|13.784666|36.858105|
|3.323343|4.512255|5.138026|7.809288|13.237455|7.795577|5.138490|53.358707|
|2.913006|3.767008|4.244118|5.895872|7.800905|5.698402|4.170552|19.110722|36.858105|
|2.417222|2.980647|3.294706|4.260038|5.137319|4.167985|3.252917|10.811391|14.123147|36.858105|
|2.221954|2.697013|2.961987|3.757780|4.448556|3.696479|2.933337|9.114343|7.909321|13.300226|36.858105|
|1.951358|2.308274|2.510831|3.065796|3.480635|3.006693|2.479322|6.422303|5.383103|8.057457|15.906619|73.516695|
|2.421618|2.987193|3.281761|4.242396|5.201005|4.246602|3.286164|11.105439|7.227540|8.119735|13.624608|15.034221|53.358707|
|2.238327|2.700464|2.933513|3.649203|4.287614|3.662770|2.942750|8.045669|5.242710|5.855005|9.312042|13.846013|25.970581|0.500000|
|2.912289|3.758599|4.171813|5.720878|7.773908|5.840418|4.221608|18.517159|8.021225|6.784427|7.631680|9.548365|18.956566|0.264204|36.858105|
|3.030517|3.876910|4.213484|5.453544|6.938154|5.725654|4.340210|11.439667|5.490072|4.765907|5.339560|7.526302|11.526362|0.217175|16.015838|73.516695|
|2.211993|2.650308|2.904665|3.566884|4.022344|3.433539|2.831974|7.121850|8.194768|12.658503|7.151823|10.768486|6.802141|0.113550|4.448229|6.191731|36.858105|
|2.512233|3.042770|3.354938|4.094393|4.518620|3.849354|3.216435|7.303353|8.429057|8.042623|5.040127|7.480943|5.638855|0.095196|4.126117|5.915419|12.204487|36.858105|
|2.389005|2.810425|3.059391|3.546368|3.745631|3.325756|2.914297|5.613436|5.619315|5.405945|3.875243|6.074972|4.490959|0.078623|3.308383|4.951981|7.728900|16.176537|73.516695|
|3.020044|3.859550|4.319515|5.633294|6.680102|5.313715|4.170728|10.862230|13.985585|8.458584|5.302982|7.348593|6.492225|0.106012|5.223168|7.287354|8.059691|13.736248|14.830535|53.358707|
|1.997764|2.341423|2.473738|2.911627|3.321845|3.034036|2.547323|5.581445|5.607095|7.537746|5.595219|9.358766|5.627156|0.098690|3.666928|5.327286|12.426068|7.623702|11.108786|7.694934|36.858105|
|1.821111|2.113481|2.225685|2.602927|2.956567|2.718893|2.296924|4.997398|4.656300|6.493575|5.868760|11.128007|5.727503|0.104156|3.524818|5.189173|8.105303|5.181493|7.856117|5.876659|14.435001|97.533100|
|1.854841|2.131127|2.243564|2.570997|2.834286|2.626394|2.279854|4.508781|4.294947|5.169981|4.118678|7.147998|4.418652|0.079856|2.967006|4.460513|8.057049|6.557978|11.522669|6.353606|14.484410|20.185849|97.533100|
|2.119761|2.496119|2.568493|2.992026|3.538749|3.374139|2.797081|5.830959|5.679095|6.678475|5.037506|8.022443|5.499958|0.096203|3.750374|5.497814|8.117117|6.848524|10.154037|7.932492|14.435894|20.059628|20.110089|97.533100|
|1.991039|2.334536|2.592882|3.121140|3.322047|2.834405|2.422404|5.607468|5.591798|7.654859|5.956633|10.293971|5.826667|0.102572|3.732831|5.405068|13.230221|7.645949|11.142107|7.501604|7.939559|15.296610|15.604407|12.026238|53.358707|
|2.043693|2.392536|2.734035|3.308548|3.346789|2.779563|2.413792|5.490297|5.170748|6.197609|5.180505|8.782046|5.518850|0.098431|3.657604|5.389330|7.835178|6.418407|9.877589|6.993507|5.162817|10.393796|10.749065|9.035087|19.072839|36.858105|
|2.304965|2.739065|3.229351|4.002691|3.896166|3.120784|2.712340|6.252250|5.870330|6.150692|4.910277|7.748528|5.609106|0.098239|3.954420|5.818273|6.973894|7.048216|10.666416|8.309014|4.547673|8.847397|9.378142|8.561833|11.621783|15.824044|73.516695|
|1.799445|2.059154|2.333112|2.734855|2.718901|2.315145|2.057344|4.312626|3.749460|4.374230|4.120480|7.561518|4.599973|0.086274|3.023682|4.635465|5.063144|4.301776|7.121978|4.992641|3.963850|8.630488|8.663584|7.156442|10.684677|12.765856|14.300054|36.858105|
|1.753415|1.977576|2.253847|2.581442|2.487177|2.133152|1.938285|3.785357|3.177457|3.472867|3.263627|5.853587|3.859427|0.073291|2.636617|4.151526|3.902301|3.646891|6.325891|4.362121|3.179413|6.822695|7.145445|6.007144|7.163472|7.691859|11.789724|13.695949|36.858105|
|1.572347|1.747148|1.967480|2.209634|2.131451|1.861517|1.710897|3.201121|2.612381|2.842920|2.766350|5.080117|3.342810|0.064986|2.280357|3.666070|3.112694|2.899978|5.075170|3.548170|2.673250|5.900260|6.060851|5.145239|5.427110|5.077329|8.007436|7.931397|13.827180|36.858105|
|1.458332|1.617210|1.799208|2.019204|1.982064|1.748693|1.600946|3.007865|2.437923|2.712933|2.729681|5.191853|3.280531|0.064864|2.191323|3.537206|2.934929|2.637965|4.558828|3.242208|2.599328|5.939893|5.865315|4.987702|5.094919|4.423486|6.727311|6.767068|7.856625|13.618005|36.858105|
|1.487939|1.665273|1.844388|2.097546|2.100533|1.849909|1.670265|3.265248|2.679938|3.096273|3.189850|6.305381|3.716253|0.073663|2.408368|3.836346|3.356946|2.865957|4.843938|3.489345|2.985314|7.036000|6.631578|5.599958|6.031281|5.020664|7.156914|7.914833|6.905119|8.003422|13.712337|36.858105|
|1.638718|1.861448|2.074027|2.407791|2.439676|2.116973|1.880547|3.895979|3.306585|3.978803|4.041296|8.031463|4.474077|0.086550|2.842087|4.404852|4.437371|3.589411|5.909265|4.261430|3.762958|8.824115|8.172294|6.788802|8.823792|7.540485|9.501127|13.760387|7.975034|6.917436|7.864639|13.726597|36.858105|
|1.317556|1.442873|1.590692|1.755883|1.719772|1.539009|1.424994|2.568281|2.041614|2.234071|2.267805|4.306817|2.793022|0.055975|1.885823|3.098384|2.377770|2.176899|3.796831|2.720841|2.166944|4.982682|4.916535|4.255306|3.927327|3.260190|5.180616|4.376962|4.982492|7.494372|12.389014|7.405510|4.948329|36.858105|
|1.256049|1.364798|1.495023|1.631654|1.595695|1.441669|1.345549|2.354068|1.878671|2.032707|2.020754|3.787969|2.493023|0.049618|1.705207|2.807566|2.202332|2.060118|3.671884|2.553438|2.039718|4.632110|4.733224|4.030733|3.592573|2.930869|4.717619|3.763134|4.383648|6.224040|7.580299|5.273148|4.007523|12.359914|36.858105|
|1.234759|1.350210|1.474011|1.625174|1.612347|1.455997|1.345063|2.420133|1.912558|2.114363|2.190941|4.248593|2.701248|0.054857|1.802791|2.975736|2.226989|2.005013|3.470831|2.518854|2.078460|4.893727|4.693115|4.098696|3.618288|2.876782|4.539092|3.691856|3.827084|4.938046|7.458310|6.593100|4.455779|12.400557|7.652411|36.858105|
|1.318615|1.436987|1.592416|1.746593|1.688283|1.507787|1.406184|2.492315|1.943925|2.086859|2.131583|3.990230|2.691148|0.054283|1.840831|3.063361|2.166232|2.017848|3.502955|2.579062|1.954071|4.458320|4.375430|3.903149|3.480406|2.930492|4.850297|3.757081|4.386342|6.224463|7.577020|5.277674|4.004192|12.360251|7.566398|7.651992|36.858105|
|17.539507|8.866150|6.138485|4.403127|3.990552|4.504528|6.417782|4.189123|2.664646|2.250834|2.113952|3.325048|3.176307|0.060782|2.800014|5.324403|2.042995|2.266314|3.812154|3.660198|1.857520|3.861240|3.871765|4.421877|2.522040|1.900679|3.771065|1.692766|1.648955|1.491451|1.392860|1.422210|1.556790|1.265763|1.203287|1.192022|1.272253|0.500000|
|17.569770|8.840484|5.696454|4.218124|3.970385|4.679552|7.000066|4.174851|2.754728|2.307181|2.107711|3.308690|3.086011|0.058233|2.682691|4.898812|2.140553|2.443906|4.181326|3.951197|1.966236|4.020050|4.136094|4.748260|2.608215|1.943032|3.856325|1.711296|1.663858|1.495531|1.391391|1.421754|1.564318|1.260051|1.207796|1.184352|1.254341|0.302106|0.500000|
|17.583485|8.837524|7.168811|4.723578|3.967695|4.181211|5.603611|4.172192|2.749273|2.304746|2.114053|3.324773|3.096874|0.058537|2.690174|4.918350|2.141042|2.445851|4.189875|3.934256|1.921588|3.936560|4.054976|4.526797|2.662646|2.034409|4.107448|1.803338|1.779869|1.598455|1.471773|1.488432|1.631553|1.332359|1.274457|1.241184|1.339491|0.301943|0.301554|0.500000|
|6.986671|8.911029|17.717955|8.952145|5.667163|4.958866|5.656731|5.679717|3.620329|2.927925|2.664114|4.097226|3.953969|0.073330|3.544640|6.381845|2.647420|3.039106|5.041484|5.077696|2.260191|4.604837|4.685960|5.196458|3.309510|2.613270|5.505411|2.273515|2.242777|1.971251|1.788630|1.809624|2.012491|1.590450|1.499274|1.464352|1.606893|0.162346|0.145129|0.217404|0.500000|
|4.082732|5.620186|8.891414|17.719307|8.933147|5.647881|4.960380|9.785370|5.881449|4.425544|3.940834|5.746668|5.947241|0.104560|5.601572|9.205312|3.727226|4.202580|6.446911|7.519072|2.946544|5.960068|5.876342|6.585923|4.598471|3.740552|8.362475|3.083928|2.932548|2.477079|2.234744|2.309051|2.664211|1.923498|1.772634|1.761819|1.924710|0.102366|0.097248|0.112145|0.215434|0.500000|
|4.088233|5.619215|4.959764|5.649957|8.930441|17.729938|8.904696|9.766457|5.548824|4.249114|3.819596|5.535694|5.961005|0.105338|5.808748|9.980818|3.471344|3.766365|5.757198|6.833425|3.184392|6.478194|6.114997|8.250073|3.830575|2.682750|5.207623|2.242626|2.042065|1.791929|1.702246|1.817899|2.082356|1.501274|1.406841|1.432773|1.460932|0.105312|0.110735|0.096235|0.107641|0.124337|0.500000|
|7.010554|8.903422|5.658598|4.959856|5.667687|8.961351|17.712405|5.677218|3.537786|2.874762|2.626066|4.019172|3.959628|0.073635|3.597612|6.630739|2.550030|2.859510|4.686857|4.846841|2.361735|4.831106|4.802566|5.904723|2.984896|2.161311|4.240074|1.865502|1.760659|1.569253|1.478126|1.541954|1.723123|1.325678|1.257640|1.258344|1.306169|0.175044|0.207030|0.141824|0.124168|0.107644|0.215573|0.500000|
|3.466791|4.527647|5.124836|6.532383|7.252566|5.840331|4.769498|9.621193|9.073473|5.961252|4.266615|6.125797|5.547253|0.093497|4.674839|6.891047|5.744630|9.107768|12.973223|26.034941|4.445628|7.965154|8.796723|10.511657|6.025986|4.360506|9.467057|3.271140|2.976409|2.450522|2.218515|2.340203|2.788251|1.885603|1.783866|1.737493|1.806931|0.083450|0.092462|0.092575|0.120978|0.169544|0.143899|0.110439|0.500000|
|1.814797|2.100394|2.300734|2.718353|2.902172|2.536150|2.187907|4.835507|4.558013|6.212084|5.486919|10.517876|5.373415|0.097845|3.357293|4.959522|9.110401|5.695175|8.871881|5.973048|7.642333|17.383538|15.806101|11.326575|26.081105|9.345669|10.892192|7.446364|4.942282|3.960595|3.918708|4.891729|7.331857|3.020114|2.750664|2.847232|2.610537|0.047297|0.048722|0.049462|0.060211|0.080865|0.070861|0.055708|0.101195|0.500000|
|1.866685|2.104267|2.425103|2.762758|2.604735|2.221725|2.035948|3.880152|3.251597|3.413911|3.111139|5.400680|3.751963|0.070514|2.637786|4.166523|3.834035|3.822858|6.780902|4.606820|3.083522|6.423802|6.961387|5.940333|6.665673|7.187443|12.950654|8.936352|17.743488|8.930304|5.609157|4.970805|5.670156|4.074969|3.785917|3.206669|3.793447|0.048404|0.049087|0.053088|0.067714|0.088039|0.058378|0.051106|0.089193|0.121809|0.500000|
|1.530933|1.683880|1.895040|2.095849|1.997225|1.756295|1.634127|2.941187|2.366685|2.515290|2.435255|4.414776|3.005161|0.058603|2.086882|3.397007|2.727800|2.621290|4.657051|3.252106|2.372167|5.193536|5.413415|4.655798|4.560837|4.152648|6.938798|5.663871|9.024228|17.737327|8.870457|5.666689|4.976946|6.976610|6.547493|4.504831|6.552065|0.040364|0.040448|0.043533|0.053316|0.065120|0.046749|0.041741|0.063463|0.091384|0.217598|0.500000|
|1.400270|1.560423|1.711700|1.935243|1.955772|1.741770|1.574342|3.038254|2.463743|2.855550|3.016486|6.113514|3.542764|0.071432|2.276072|3.657562|3.043011|2.580830|4.352638|3.177534|2.799690|6.786648|6.198505|5.309410|5.246980|4.107390|6.009582|5.667522|4.974010|5.660721|8.884823|17.774659|9.013525|6.812729|4.884953|7.610294|4.904857|0.037367|0.037263|0.038763|0.046522|0.058537|0.047913|0.040622|0.059264|0.120904|0.107920|0.123942|0.500000|
|1.640041|1.872475|2.067089|2.415203|2.505380|2.185263|1.918451|4.091361|3.497306|4.417299|4.689367|10.008342|4.967334|0.096560|3.039343|4.658238|4.858448|3.681014|5.908395|4.380722|4.231107|10.523944|8.881389|7.478627|9.519611|6.893864|8.761141|8.884198|5.648636|4.975448|5.631893|8.964060|17.707096|4.056058|3.375739|3.928811|3.385133|0.043387|0.043603|0.044974|0.055070|0.073281|0.060479|0.048967|0.078236|0.244948|0.124214|0.107936|0.219955|0.500000|
|1.243817|1.353343|1.474713|1.611616|1.589643|1.442240|1.342284|2.354962|1.897354|2.070434|2.046136|3.856436|2.496145|0.049516|1.699405|2.783578|2.280123|2.118375|3.800344|2.591188|2.143541|4.886364|5.046205|4.205041|3.746447|2.986090|4.721185|3.810059|4.262633|5.649659|6.905815|5.350014|4.131041|8.740963|17.553058|6.917113|5.486158|0.033033|0.033360|0.034952|0.040856|0.048337|0.039287|0.034933|0.050030|0.080990|0.101837|0.154293|0.140120|0.097762|0.500000|
|1.178461|1.272600|1.387057|1.502713|1.469502|1.336684|1.253977|2.153885|1.702246|1.829766|1.829912|3.427860|2.282659|0.045715|1.567872|2.602729|1.960852|1.843874|3.285890|2.308996|1.834598|4.181676|4.246722|3.668320|3.131412|2.517344|4.111696|3.114487|3.533621|4.681858|5.501294|4.221252|3.320024|8.776137|17.541822|7.069532|6.908349|0.031473|0.031515|0.033226|0.038716|0.045115|0.036282|0.032686|0.045033|0.066490|0.087450|0.139054|0.114156|0.080372|0.301157|0.500000|
|1.296207|1.405693|1.546384|1.681471|1.629488|1.468700|1.376862|2.384934|1.904724|2.036375|1.996817|3.688126|2.473827|0.048907|1.710470|2.816465|2.215408|2.112241|3.800533|2.617573|2.030598|4.537506|4.729350|4.027421|3.602315|2.994523|4.910450|3.807653|4.711687|6.810081|6.849506|4.706497|3.814431|8.691092|17.574049|5.512321|6.866656|0.034387|0.034592|0.036715|0.043321|0.050929|0.039591|0.035673|0.051161|0.075149|0.116877|0.228569|0.115928|0.088493|0.301886|0.302166|0.500000|
|1.257387|1.379636|1.508077|1.671048|1.662846|1.497183|1.377413|2.512349|1.971016|2.190681|2.316234|4.544482|2.868821|0.058858|1.896666|3.137558|2.265015|2.016264|3.444522|2.558303|2.103560|5.004647|4.671778|4.156340|3.658046|2.904027|4.586220|3.693670|3.702696|4.573976|6.717973|6.691895|4.583174|8.710694|5.509594|17.556986|6.947417|0.033826|0.033408|0.035007|0.041512|0.050410|0.040975|0.035746|0.048849|0.080013|0.086171|0.113593|0.232232|0.115271|0.140555|0.143021|0.122278|0.500000|
|1.162243|1.262180|1.372113|1.499516|1.483649|1.348909|1.254599|2.205164|1.727953|1.888331|1.952162|3.752756|2.438426|0.049685|1.642978|2.735657|1.977829|1.804948|3.141636|2.284806|1.861108|4.364331|4.214301|3.716840|3.147732|2.484797|3.997731|3.076729|3.231438|4.072632|5.466168|4.802450|3.557966|8.834598|7.057017|17.558925|7.048978|0.031247|0.031007|0.032505|0.037996|0.044951|0.036868|0.032724|0.044100|0.068163|0.077785|0.108909|0.148343|0.089224|0.171843|0.216070|0.143328|0.302461|0.500000|
|1.218804|1.334182|1.448707|1.598736|1.600001|1.451550|1.337169|2.412094|1.923795|2.147810|2.216904|4.337286|2.698726|0.054635|1.790857|2.940240|2.295171|2.046556|3.555938|2.541976|2.178689|5.178868|4.971687|4.265281|3.750942|2.906414|4.509268|3.700995|3.704053|4.576627|6.726900|6.697610|4.592555|8.711529|6.941290|17.556167|5.509476|0.032626|0.032604|0.033934|0.039775|0.047840|0.039892|0.034840|0.048455|0.083697|0.086134|0.113603|0.230933|0.115080|0.206412|0.174289|0.140540|0.300745|0.302423|0.500000|
|1.367342|1.487291|1.658208|1.811966|1.731371|1.540795|1.443912|2.533240|1.974636|2.092171|2.106568|3.879236|2.672920|0.053495|1.851651|3.083063|2.177358|2.065238|3.608774|2.645681|1.943559|4.368859|4.362848|3.896266|3.485657|2.993578|5.064240|3.800389|4.713978|6.808654|6.845304|4.708838|3.810704|8.691156|6.868277|5.512206|17.574055|0.036547|0.036055|0.038802|0.046821|0.055794|0.041199|0.037153|0.051882|0.071328|0.117149|0.228776|0.116264|0.088703|0.140120|0.170166|0.204346|0.140595|0.143253|0.122278|0.500000|
|1.230398|1.331347|1.464889|1.592355|1.541904|1.389632|1.303317|2.259809|1.751035|1.869554|1.912244|3.577901|2.434127|0.049343|1.672936|2.805693|1.934922|1.812964|3.161537|2.328143|1.770744|4.050933|3.979365|3.570149|3.055343|2.517097|4.199804|3.111005|3.534872|4.681639|5.500071|4.223930|3.318257|8.776459|6.906901|7.071037|17.541628|0.033079|0.032594|0.034727|0.041117|0.048345|0.037492|0.033798|0.045518|0.063845|0.087565|0.139087|0.114504|0.080543|0.140837|0.207321|0.170059|0.174586|0.215832|0.142979|0.302171|0.500000|
|1.353973|1.481458|1.646950|1.817045|1.757502|1.562053|1.451052|2.609329|2.017761|2.172126|2.257406|4.248225|2.871196|0.058409|1.952052|3.258246|2.213032|2.041681|3.496590|2.638032|1.982078|4.553398|4.372609|3.966488|3.537039|2.985978|4.957627|3.800176|4.268129|5.652204|6.903549|5.359081|4.125563|8.741625|5.486296|6.915116|17.553608|0.036412|0.035638|0.038105|0.046085|0.055862|0.042029|0.037352|0.051186|0.073559|0.102191|0.154480|0.141179|0.098285|0.122461|0.140842|0.140118|0.206552|0.171532|0.140586|0.301883|0.301141|0.500000|
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