Version2.1
2020-12-28T00:42:29Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
25-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(C)Oc1ccc(cc1)S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N3CCN(CC3)c4ccc(cc4)F C32536467
RHF
6-31G(d)
(6D,7F)
CC(C)Oc1ccc(cc1)S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N3CCN(CC3)c4ccc(cc4)F
C01[X(C23H29F1N2O5S2)]
180
C1
561
CC(Oc1ccc(cc1)S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCN(CC1)c1ccc(cc1)F)C
CC(Oc1ccc(cc1)S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCN(CC1)c1ccc(cc1)F)C
CC(C)Oc1ccc(cc1)[S](=O)(=O)[C@H]2C[S](=O)(=O)C[C@@H]2N3CCN(CC3)c4ccc(F)cc4
InChIKey=LAIYGCLHTJBRJU-GOTSBHOMSA-N
InChI=1S/C23H29FN2O5S2/c1-17(2)31-20-7-9-21(10-8-20)33(29,30)23-16-32(27,28)15-22(23)26-13-11-25(12-14-26)19-5-3-18(24)4-6-19/h3-10,17,22-23H,11-16H2,1-2H3/t22-,23-/m0/s1
InChI=1/C23H29FN2O5S2/c1-17(2)31-20-7-9-21(10-8-20)33(29,30)23-16-32(27,28)15-22(23)26-13-11-25(12-14-26)19-5-3-18(24)4-6-19/h3-10,17,22-23H,11-16H2,1-2H3/t22-,23-/m0/s1
CC(C)Oc1ccc(cc1)S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N3CCN(CC3)c4ccc(cc4)F
C01[X(C23H29F1N2O5S2)]
180
C01
561
CC(Oc1ccc(cc1)S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCN(CC1)c1ccc(cc1)F)C
CC(O[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)[C@H]1C[S@](=O)([O])C[C@@H]1[N@@]1CC[N@](CC1)[C]1[CH][CH][C]([CH][CH]1)F)C
CC(C)O[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)[C@H]2C[S]([O])(=O)C[C@@H]2N3CCN(CC3)[C]4[CH][CH][C](F)[CH][CH]4
InChIKey=LAIYGCLHTJBRJU-GOTSBHOMSA-N
InChI=1S/C23H29FN2O5S2/c1-17(2)31-20-7-9-21(10-8-20)33(29,30)23-16-32(27,28)15-22(23)26-13-11-25(12-14-26)19-5-3-18(24)4-6-19/h3-10,17,22-23H,11-16H2,1-2H3/t22-,23-/m0/s1
InChI=1/C23H29FN2O5S2/c1-17(2)31-20-7-9-21(10-8-20)33(29,30)23-16-32(27,28)15-22(23)26-13-11-25(12-14-26)19-5-3-18(24)4-6-19/h3-10,17,22-23H,11-16H2,1-2H3/t22-,23-/m0/s1
3877.7508050268
-2265.3529631
1-A
25043.9386
131
430
561
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11.08746
3.7590 -4.2521 0.4213
5.6910
|XX|YY|ZZ|XY|XZ|YZ|
-200.8753 -218.1328 -227.1791 -33.2382 9.8141 -15.0129
|XX|YY|ZZ|XY|XZ|YZ|
14.5204 -2.7371 -11.7833 -33.2382 9.8141 -15.0129
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
334.5875 -144.1452 14.9877 65.2156 15.1089 39.8739 -53.4184 -51.2021 -65.5984 -47.8821
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-24625.8715 -7727.4984 -2176.4680 -1254.1291 39.6181 -550.4249 -310.7463 43.4154 -52.5456 -5081.3241 -4102.7656 -1670.5966 8.2370 162.7287 -5.5686
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
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8.5994 17.8500 20.4925 27.3803 35.6753 46.8302 50.7928 55.4034 73.6632 88.8523 95.3973 100.1093 119.0911 134.4191 167.6553 177.1095 200.7127 214.3212 217.6810 231.6301 236.1799 252.1393 266.5355 282.9549 295.8637 297.3455 312.1063 343.7654 357.2579 373.1012 375.3452 388.3980 408.6371 433.0332 444.4785 451.2322 463.2362 470.9962 473.6331 486.3853 493.3493 502.9039 513.3069 527.9428 531.8343 563.2162 578.8630 597.7322 610.8492 620.1222 649.5929 668.2759 689.0980 695.5992 700.6384 758.1414 787.5098 794.1374 804.6941 808.9731 833.7423 855.9286 875.7328 903.7524 926.5274 928.3511 933.4950 942.7714 949.6029 952.4637 953.7274 978.4248 996.5082 1020.4492 1023.2627 1032.7864 1032.9276 1063.7819 1075.7113 1077.7314 1090.2464 1094.0543 1101.5757 1111.2445 1114.7776 1116.2033 1125.9166 1152.4765 1163.9420 1185.6453 1187.0911 1193.9090 1218.7855 1219.2263 1233.2146 1246.0987 1251.4914 1254.0155 1261.4488 1266.2051 1274.4106 1279.4417 1287.4053 1299.6792 1312.1548 1313.4636 1318.7692 1340.9177 1346.0793 1362.4553 1369.4357 1389.1493 1405.2408 1411.6917 1425.1388 1432.2673 1432.8148 1445.7561 1452.1588 1454.5125 1466.2934 1474.1034 1496.6235 1507.0318 1510.1529 1511.5608 1530.4578 1540.6061 1566.0703 1567.8244 1572.0115 1573.5447 1575.9518 1578.0509 1593.9024 1604.6180 1617.2464 1627.1069 1632.0594 1639.7206 1639.8186 1646.7103 1655.1069 1656.0868 1662.6329 1679.1878 1697.0549 1761.6490 1789.7819 1794.4939 1824.8741 3134.5765 3149.2456 3160.3605 3166.1218 3214.0650 3220.0032 3240.0189 3265.2030 3268.7145 3274.9971 3277.2756 3280.2652 3280.7505 3289.3866 3291.6424 3295.1936 3297.2205 3298.4815 3317.1840 3344.1267 3346.8097 3379.1994 3387.5554 3397.6527 3399.0124 3400.0497 3403.9532 3414.7974 3423.2141
6.6056 5.7172 4.0788 4.8651 3.9512 6.0778 3.8291 4.2705 5.5378 3.2759 7.2300 5.4739 4.6408 6.0793 5.9042 5.7625 4.7897 4.8830 5.2586 1.0823 5.6071 3.4968 4.4755 1.4183 2.1154 6.9829 3.4426 3.7989 2.7410 3.3068 3.9099 3.6592 4.9270 3.3939 4.1332 5.0617 3.0883 3.2128 3.5037 4.3476 3.3736 3.4433 5.0297 3.4346 3.1356 3.9057 4.2256 4.4837 2.8877 5.0160 6.9828 4.6310 6.1445 3.0456 6.8619 5.6787 3.5844 3.5779 3.6815 3.4504 3.5413 3.6891 3.7514 5.4263 1.5329 1.2595 2.2146 2.1712 1.6026 1.8111 1.7980 2.6940 2.5627 2.4197 1.2123 1.8622 1.8618 1.5128 1.8607 2.8886 1.3467 1.3305 3.0763 2.4749 1.3434 2.3019 2.5173 2.2303 3.7113 1.7747 1.7011 4.2373 2.4931 1.6482 2.3783 2.1401 2.9712 1.8983 3.6086 2.1145 1.8404 1.1966 1.8429 1.8150 2.3731 2.1037 1.7864 1.6020 1.1208 1.7860 1.8609 4.0404 1.5509 1.4436 2.8066 2.5868 2.7146 1.3900 1.7280 2.0329 1.6463 1.7623 1.3930 1.3102 1.3042 1.3652 1.2257 1.4238 1.4768 1.3946 2.3880 2.4205 1.4885 1.3596 1.6168 1.1335 1.1120 1.0527 1.0489 1.0853 1.0576 1.0995 1.0615 1.1202 1.1116 2.4070 2.7385 6.1898 6.8290 5.1939 5.8574 1.0733 1.0744 1.0720 1.0699 1.0364 1.0370 1.0865 1.0934 1.0925 1.0639 1.0617 1.1036 1.0925 1.1030 1.1036 1.0849 1.1036 1.0898 1.0876 1.1063 1.1089 1.0902 1.0900 1.0906 1.0910 1.0963 1.0958 1.0962 1.0939
0.0003 0.0011 0.0010 0.0021 0.0030 0.0079 0.0058 0.0077 0.0177 0.0152 0.0388 0.0323 0.0388 0.0647 0.0978 0.1065 0.1137 0.1321 0.1468 0.0342 0.1843 0.1310 0.1873 0.0669 0.1091 0.3638 0.1976 0.2645 0.2061 0.2712 0.3245 0.3252 0.4847 0.3750 0.4811 0.6072 0.3905 0.4199 0.4631 0.6060 0.4838 0.5131 0.7808 0.5640 0.5225 0.7300 0.8342 0.9439 0.6348 1.1365 1.7360 1.2185 1.7191 0.8683 1.9847 1.9231 1.3097 1.3294 1.4046 1.3304 1.4504 1.5924 1.6951 2.6113 0.7753 0.6395 1.1370 1.1370 0.8515 0.9680 0.9636 1.5195 1.4994 1.4845 0.7479 1.1703 1.1704 1.0086 1.2686 1.9768 0.9431 0.9383 2.1994 1.8006 0.9836 1.6898 1.8802 1.7453 2.9624 1.4699 1.4124 3.5586 2.1820 1.4435 2.1310 1.9579 2.7418 1.7588 3.3832 1.9974 1.7611 1.1541 1.7996 1.8063 2.4074 2.1383 1.8305 1.6972 1.1965 1.9533 2.0562 4.5938 1.8044 1.6950 3.3585 3.1265 3.2835 1.7118 2.1470 2.5339 2.0854 2.2563 1.8383 1.7532 1.7524 1.8378 1.6916 1.9911 2.1339 2.0198 3.4770 3.5312 2.1781 1.9948 2.4200 1.7196 1.7135 1.6421 1.6462 1.7193 1.6756 1.7566 1.7132 1.8102 1.8105 3.9988 4.6468 11.3180 12.8887 9.8543 11.4926 6.2131 6.2783 6.3084 6.3189 6.3079 6.3349 6.7199 6.8681 6.8773 6.7230 6.7185 6.9966 6.9282 7.0316 7.0452 6.9408 7.0691 6.9859 7.0514 7.2896 7.3180 7.3348 7.3697 7.4180 7.4264 7.4670 7.4806 7.5312 7.5527
0.3616 0.9035 0.2054 0.3638 0.1799 0.1236 1.1477 1.3905 1.4299 0.4351 4.7868 5.4713 1.1301 4.9451 2.0078 3.6666 0.6836 1.6254 5.0874 0.2993 2.9538 3.3766 4.0659 0.4331 0.2910 0.2512 2.1857 6.9109 6.7546 0.5073 1.9999 5.3761 0.1778 9.3347 9.6518 3.4913 0.3788 7.4529 21.0514 2.5650 6.7941 6.1887 50.6203 2.3467 5.6936 6.9348 18.1871 5.5907 46.5500 38.4437 109.6217 85.5734 3.7504 11.6224 0.0548 56.7877 8.2235 8.4794 4.4965 6.8787 37.0270 68.4949 39.9368 36.9332 6.2276 1.6713 7.3591 49.8427 38.8439 49.8305 31.9314 21.5094 10.4619 35.8617 0.2412 2.3651 2.1795 0.4906 1.2204 53.1034 0.0163 1.5992 2.6606 18.9779 0.3902 44.2771 14.5313 6.9110 44.8675 13.8471 0.3827 95.0350 103.5232 18.3244 33.1833 132.8385 285.2992 9.6207 41.7739 78.9029 38.6450 11.5449 70.2256 5.8891 34.4846 22.5496 17.6132 5.8718 26.0924 173.0441 8.1804 65.6845 61.7901 19.5533 123.4000 155.3548 349.6131 9.0807 167.4168 171.4305 23.5467 33.4184 1.7656 12.5498 0.6443 1.2819 23.5962 56.7641 70.3922 16.1685 4.0927 15.6327 5.0158 18.3097 0.7980 11.7172 7.3270 0.6641 0.9900 0.1638 6.0215 0.4374 15.6159 41.9649 1.1238 172.7566 282.7688 45.2786 2.1036 261.3625 3.9739 52.8621 14.4469 42.2718 94.3679 18.2586 24.3520 12.9694 27.0126 45.4051 1.8634 2.8252 2.7163 31.9578 63.7211 24.7965 9.1770 52.7503 18.8406 2.3711 0.6651 0.7047 11.3932 9.5246 3.2755 0.7029 9.2021 5.1851 1.5373 10.0434
1.6169 0.3479 6.0631 2.1855 1.3759 1.3884 0.9882 1.4719 1.0317 2.9350 0.6100 0.1400 0.2585 0.7188 1.7550 0.6139 0.8372 0.7749 1.5344 0.0937 1.3194 1.6407 1.2844 0.5566 0.2332 3.7008 1.4580 1.1685 0.9338 2.2524 1.8281 0.3849 1.5380 0.3295 2.8817 1.0846 0.0471 0.7026 1.0756 0.8654 0.9397 0.4354 0.6116 1.3256 1.6723 0.9516 2.5497 3.5220 0.8712 1.8505 4.1576 2.6192 7.7673 2.4169 7.0932 1.1653 5.6714 3.5550 9.6152 19.4251 1.2868 5.5584 28.3290 31.3290 3.8787 2.6011 4.2375 5.1400 2.1605 0.7751 0.9345 7.2619 10.6788 1.1469 2.5243 3.6243 2.6407 2.1674 1.4067 7.7422 0.0408 0.4205 3.6048 0.6289 0.2174 4.4782 5.2427 21.6864 1.5468 2.8568 0.1297 9.2215 6.0332 2.1537 3.5379 14.4449 29.2776 5.8115 1.9384 5.4224 6.3707 8.4904 4.6969 7.4499 0.9487 5.4603 3.1229 7.0798 10.4200 6.0931 7.2294 11.1068 1.1433 1.5684 5.3951 8.3098 15.2329 2.4720 3.9296 3.2779 3.3082 4.3114 32.7482 7.6320 6.3089 5.7607 12.5969 1.4197 1.8325 1.2800 0.5661 1.8820 2.5517 4.0216 7.1246 7.6239 4.7694 13.6270 13.6966 18.1993 33.1016 0.8584 2.7884 0.8341 16.0584 2.1055 2.7059 9.7760 7.1391 119.0582 40.2738 53.7808 81.7584 36.5074 23.7832 3.0922 216.7954 87.0784 49.6216 85.8956 15.4679 84.4042 10.5349 57.6466 121.4240 49.7451 73.6792 65.4269 86.5900 19.3898 46.7235 47.5830 35.7154 67.6624 2.1964 96.9699 112.1037 144.3655 88.4011 93.7347
0.7462 0.7415 0.7495 0.7259 0.7203 0.7375 0.6424 0.7459 0.7485 0.7390 0.7290 0.5332 0.4710 0.2761 0.0401 0.6265 0.0776 0.7485 0.1594 0.5374 0.6922 0.3986 0.5334 0.7359 0.6371 0.3951 0.7191 0.6311 0.5968 0.4312 0.6601 0.6599 0.3462 0.6443 0.6804 0.3480 0.7450 0.7490 0.7263 0.7489 0.0943 0.7125 0.7397 0.4572 0.6406 0.3719 0.7140 0.6705 0.6346 0.5675 0.2644 0.5467 0.7486 0.2692 0.7464 0.7452 0.0395 0.1051 0.0834 0.0568 0.7306 0.7464 0.0452 0.0954 0.7358 0.7421 0.6849 0.7190 0.5105 0.7066 0.7478 0.2958 0.4882 0.4731 0.7173 0.7056 0.6476 0.5112 0.2130 0.3275 0.5619 0.6916 0.3005 0.4990 0.6412 0.4829 0.7483 0.4409 0.6776 0.6411 0.0683 0.3236 0.3633 0.7428 0.1831 0.1415 0.2182 0.6747 0.5527 0.3921 0.3938 0.7042 0.3649 0.1367 0.5822 0.2962 0.4557 0.7453 0.6491 0.0948 0.7426 0.0537 0.6240 0.5681 0.3251 0.5380 0.2694 0.7250 0.4951 0.4005 0.1635 0.7468 0.5340 0.6902 0.6888 0.6258 0.7497 0.6318 0.6159 0.6671 0.6549 0.3234 0.6932 0.7097 0.3013 0.7277 0.7358 0.7187 0.7497 0.7467 0.6901 0.7260 0.7093 0.2734 0.7058 0.2758 0.6679 0.6718 0.7074 0.4981 0.5001 0.2416 0.2046 0.2245 0.1524 0.4080 0.0262 0.3327 0.5537 0.2936 0.7203 0.1027 0.7398 0.3241 0.7300 0.7345 0.1470 0.7057 0.2094 0.3056 0.7335 0.6121 0.7036 0.6527 0.6093 0.5414 0.2337 0.1378 0.1591 0.1625
0.8547 0.8516 0.8568 0.8412 0.8374 0.8489 0.7823 0.8544 0.8561 0.8499 0.8433 0.6955 0.6403 0.4327 0.0772 0.7703 0.1440 0.8562 0.2750 0.6991 0.8181 0.5700 0.6957 0.8478 0.7783 0.5664 0.8366 0.7738 0.7475 0.6026 0.7952 0.7951 0.5144 0.7837 0.8098 0.5163 0.8538 0.8565 0.8414 0.8564 0.1723 0.8321 0.8504 0.6275 0.7809 0.5421 0.8331 0.8028 0.7765 0.7241 0.4183 0.7069 0.8562 0.4243 0.8548 0.8540 0.0760 0.1903 0.1539 0.1075 0.8443 0.8548 0.0865 0.1742 0.8478 0.8520 0.8130 0.8365 0.6760 0.8281 0.8557 0.4566 0.6561 0.6423 0.8354 0.8274 0.7861 0.6765 0.3511 0.4934 0.7195 0.8177 0.4621 0.6657 0.7814 0.6513 0.8561 0.6120 0.8078 0.7813 0.1278 0.4889 0.5330 0.8524 0.3096 0.2478 0.3583 0.8058 0.7119 0.5633 0.5650 0.8265 0.5347 0.2405 0.7360 0.4571 0.6261 0.8540 0.7872 0.1732 0.8523 0.1018 0.7685 0.7245 0.4907 0.6996 0.4245 0.8406 0.6623 0.5720 0.2811 0.8551 0.6962 0.8167 0.8157 0.7698 0.8570 0.7744 0.7623 0.8003 0.7914 0.4888 0.8188 0.8302 0.4631 0.8424 0.8478 0.8364 0.8569 0.8550 0.8166 0.8412 0.8300 0.4294 0.8275 0.4323 0.8009 0.8037 0.8286 0.6649 0.6668 0.3892 0.3397 0.3666 0.2645 0.5795 0.0511 0.4993 0.7128 0.4540 0.8374 0.1863 0.8504 0.4895 0.8439 0.8470 0.2563 0.8274 0.3463 0.4681 0.8463 0.7594 0.8260 0.7898 0.7572 0.7025 0.3789 0.2422 0.2746 0.2796
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 60 61 62
6 6 6 8 6 6 6 6 6 6 16 8 8 6 1 6 16 8 8 6 6 1 7 6 6 7 6 6 6 6 6 6 6 6 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 12.00000 1.00783 12.00000 31.97207 15.99491 15.99491 12.00000 12.00000 1.00783 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
12662.8287 36028.7357 43421.1968
0.99959 -0.02780 0.00652 0.02789 0.99953 -0.01303 -0.00615 0.01320 0.99989
1
0.00684 0.00240 0.00199
0.14252 0.05009 0.04156
12.37 25.68 29.48 39.39 51.33 67.38 73.08 79.71 105.98 127.84 137.26 144.03 171.35 193.40 241.22 254.82 288.78 308.36 313.19 333.26 339.81 362.77 383.49 407.11 425.68 427.81 449.05 494.60 514.01 536.81 540.04 558.82 587.94 623.04 639.51 649.22 666.49 677.66 681.45 699.80 709.82 723.57 738.53 759.59 765.19 810.34 832.85 860.00 878.88 892.22 934.62 961.50 991.46 1000.81 1008.06 1090.80 1133.05 1142.59 1157.78 1163.93 1199.57 1231.49 1259.98 1300.30 1333.07 1335.69 1343.09 1356.44 1366.27 1370.38 1372.20 1407.74 1433.75 1468.20 1472.25 1485.95 1486.15 1530.54 1547.71 1550.62 1568.62 1574.10 1584.92 1598.83 1603.92 1605.97 1619.94 1658.16 1674.65 1705.88 1707.96 1717.77 1753.56 1754.19 1774.32 1792.86 1800.62 1804.25 1814.94 1821.79 1833.59 1840.83 1852.29 1869.95 1887.90 1889.78 1897.41 1929.28 1936.71 1960.27 1970.31 1998.68 2021.83 2031.11 2050.46 2060.71 2061.50 2080.12 2089.33 2092.72 2109.67 2120.91 2153.31 2168.28 2172.77 2174.80 2201.99 2216.59 2253.23 2255.75 2261.77 2263.98 2267.44 2270.46 2293.27 2308.69 2326.86 2341.04 2348.17 2359.19 2359.33 2369.25 2381.33 2382.74 2392.16 2415.98 2441.68 2534.62 2575.10 2581.88 2625.59 4509.96 4531.06 4547.05 4555.34 4624.32 4632.87 4661.66 4697.90 4702.95 4711.99 4715.27 4719.57 4720.27 4732.69 4735.94 4741.05 4743.96 4745.78 4772.69 4811.45 4815.31 4861.91 4873.94 4888.46 4890.42 4891.91 4897.53 4913.13 4925.24
0.542889
0.571805
0.572750
0.478445
-2264.810074
-2264.781158
-2264.780214
-2264.874518
3.162972D-04
MUNgauss
RevisionA2.0
retrievium
28-Dec-2020
DUDE CC(C)Oc1ccc(cc1)S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N3CCN(CC3)c4ccc(cc4)F C32536467
RHF
6-31G(d)
(6D,10F)
C1
496.150194
|X|Y|Z|
133.808135 74.445350 39.965006
73.564224
24
|36.858105|
|12.507015|36.858105|
|7.533282|12.538886|36.858105|
|7.870643|13.383430|8.121466|73.516695|
|6.032041|7.854071|5.287765|25.370400|36.858105|
|5.602698|6.535309|4.414948|13.987534|13.680232|36.858105|
|4.064371|4.434428|3.357397|9.264835|7.936441|13.766105|36.858105|
|3.430150|3.746977|3.004347|8.249290|6.866703|7.929072|13.760295|36.858105|
|3.521993|3.948123|3.236763|9.461505|7.917729|6.845177|7.917168|13.671273|36.858105|
|4.381949|5.210484|4.144490|14.675444|13.627093|7.897665|6.880726|7.958378|13.866322|36.858105|
|2.641391|2.794809|2.354909|5.774428|4.201564|4.740936|6.993377|10.825038|6.948191|4.741757|388.023441|
|2.396504|2.515097|2.173895|5.249903|3.677893|3.818900|4.944900|7.317853|6.456334|4.414663|94.025016|73.516695|
|2.574591|2.636589|2.209622|5.223774|3.686910|4.392734|6.399460|7.325808|4.978804|3.849667|94.394044|13.605457|73.516695|
|2.340824|2.551447|2.213605|5.157211|3.596099|4.004692|5.362109|6.733481|5.183343|3.937592|75.095862|12.994975|12.913450|36.858105|
|2.459538|2.706903|2.327815|5.372313|3.749706|4.376363|5.923177|6.522842|4.841692|3.888720|57.688582|9.728110|11.973624|17.644314|0.500000|
|2.264803|2.526738|2.246944|5.215177|3.565005|3.687953|4.511827|5.787754|5.324710|4.104484|49.126610|11.263772|8.571711|12.448683|0.245058|36.858105|
|1.906904|2.109734|1.927094|4.200017|2.732215|2.834946|3.297949|3.810801|3.562847|3.002876|31.918008|7.610262|6.530334|7.309891|0.176013|10.702637|388.023441|
|1.920078|2.142745|1.963098|4.178867|2.688507|2.847797|3.257721|3.536709|3.236270|2.836872|27.917965|6.259761|6.044544|6.187865|0.178870|7.302515|94.109451|73.516695|
|1.757999|1.942758|1.809344|3.875388|2.463183|2.474757|2.780344|3.211844|3.179879|2.748236|25.784867|6.600859|5.343165|4.972559|0.121412|7.156425|94.503130|13.625155|73.516695|
|1.790581|1.927880|1.744997|3.790436|2.470238|2.622821|3.131026|3.604540|3.231528|2.685191|33.953982|8.229196|7.386014|7.521922|0.168606|7.316282|76.055347|12.880024|12.691341|36.858105|
|1.989067|2.121402|1.876249|4.177597|2.793996|3.073702|3.879349|4.512980|3.738894|3.007509|49.138856|10.554584|10.980624|12.146537|0.242839|7.513179|50.299761|10.359388|8.751608|12.206416|36.858105|
|1.944775|2.044656|1.807864|4.042187|2.697845|2.932680|3.689444|4.400789|3.705241|2.945909|51.284030|12.456483|11.753802|8.845674|0.178579|6.228443|39.418733|7.971616|7.719097|8.947488|17.642479|0.500000|
|1.936831|2.042541|1.802269|3.921399|2.589823|2.933275|3.669383|3.927017|3.195840|2.677251|39.002918|7.969468|10.522452|7.676011|0.210444|5.116186|36.433008|8.885910|6.762694|7.438417|13.222114|0.260229|53.358707|
|1.748813|1.811697|1.611835|3.445028|2.234728|2.496970|3.033142|3.219736|2.707301|2.308068|31.051148|6.896986|8.858611|5.096283|0.135187|3.847658|27.953895|6.685247|5.661943|5.717213|7.821440|0.215413|17.858274|36.858105|
|1.717525|1.759373|1.563776|3.281534|2.104531|2.385881|2.846969|2.878683|2.418989|2.118459|25.847759|5.637791|7.757427|3.987171|0.113235|3.107975|22.266181|5.605337|4.630519|4.034429|5.094734|0.137621|10.656549|12.522497|36.858105|
|1.669332|1.726420|1.546520|3.186719|2.022562|2.293438|2.679771|2.652847|2.254892|2.011251|22.624654|4.907843|6.455582|3.675429|0.109224|2.964345|22.110675|5.878727|4.581753|3.822139|4.488027|0.113324|9.166659|7.834390|13.128420|53.358707|
|1.831424|1.923598|1.713114|3.554059|2.275572|2.619117|3.090462|3.009816|2.515399|2.242494|25.210842|5.253026|7.022725|4.364098|0.139117|3.440664|25.645057|7.208999|5.107233|4.224259|5.057978|0.118523|10.658861|6.710419|7.947792|17.800076|36.858105|
|1.870768|1.994095|1.778114|3.767361|2.444870|2.770929|3.336505|3.409542|2.846623|2.473024|29.985283|6.227628|7.813056|5.971250|0.188028|4.544457|35.744868|10.115648|6.609772|6.295890|7.688864|0.158164|17.847108|7.930474|6.700406|10.631635|12.525893|36.858105|
|1.573554|1.612879|1.453652|2.934306|1.834922|2.075092|2.363879|2.296026|1.981383|1.802771|18.796473|4.138806|5.354272|2.928315|0.087189|2.449461|18.103899|4.839178|3.868971|2.980172|3.371688|0.087527|6.143566|5.091895|7.785861|18.245835|7.863742|5.109516|36.858105|
|1.455722|1.499910|1.368166|2.715453|1.678042|1.874050|2.093171|2.035861|1.790147|1.647915|16.292566|3.645093|4.485920|2.572894|0.076517|2.230708|16.920551|4.601530|3.677216|2.713030|2.918694|0.075240|5.036019|4.000114|5.192676|10.733951|6.114708|4.375674|13.665832|36.858105|
|1.368907|1.401066|1.285641|2.513552|1.536615|1.707572|1.876230|1.811520|1.610225|1.500260|14.201648|3.208867|3.898926|2.188129|0.064782|1.930163|14.470678|3.910472|3.204368|2.267228|2.418746|0.063321|4.002705|3.151844|3.948907|7.015363|4.354980|3.345579|7.876356|13.795257|36.858105|
|1.376561|1.393737|1.274583|2.487497|1.517788|1.692947|1.854704|1.777105|1.576976|1.474309|13.854870|3.130850|3.864319|2.075101|0.061241|1.820375|13.337291|3.554302|2.964568|2.085422|2.265024|0.060227|3.717483|2.955356|3.777117|6.189236|3.834327|2.981533|6.878872|8.017537|13.805396|36.858105|
|1.470683|1.478463|1.339125|2.643905|1.625091|1.829587|2.026249|1.933885|1.696443|1.576421|15.225587|3.412784|4.355996|2.237131|0.065959|1.924999|13.834649|3.644277|3.050817|2.189499|2.445109|0.065669|4.076238|3.302103|4.459205|6.934615|4.138687|3.164450|7.881877|6.889794|7.925501|13.870568|36.858105|
|1.581590|1.597997|1.434865|2.885398|1.797447|2.041865|2.311203|2.217060|1.912966|1.752405|17.912523|3.955153|5.230091|2.657643|0.078634|2.225935|15.951948|4.192102|3.454670|2.585897|2.969084|0.079326|5.193178|4.322685|6.552390|10.476255|5.579241|4.003062|13.714957|7.972100|6.875442|8.004026|13.719129|36.858105|
|1.288244|1.298856|1.195860|2.304487|1.393160|1.542620|1.667536|1.595431|1.431242|1.350184|12.260089|2.797367|3.386720|1.816852|0.053361|1.618278|11.821283|3.139452|2.661781|1.821400|1.955758|0.052339|3.122590|2.453877|3.002328|4.696071|3.042491|2.475040|4.644561|5.307024|8.149293|14.299379|8.157582|5.297499|97.533100|
|17.566727|8.857899|6.916797|12.631902|5.372977|4.674448|3.590715|3.186457|3.384607|4.239548|17.727226|4.125137|4.284375|2.193341|0.062969|2.147290|12.886238|3.206807|3.005646|1.705728|1.880121|0.051526|2.470666|1.652922|1.614464|2.124202|1.695786|1.741577|1.470974|1.363532|1.284312|1.291754|1.378231|1.478867|2.727466|0.500000|
|17.556704|8.845931|6.815762|10.090402|4.624793|4.561449|3.493926|2.954451|2.971221|3.543848|16.790691|3.808330|4.156286|2.133572|0.062660|2.056689|12.564811|3.193469|2.900355|1.666767|1.841865|0.049891|2.471459|1.650832|1.638979|2.184918|1.756548|1.772335|1.528887|1.421770|1.346734|1.358894|1.447624|1.543654|2.877255|0.300600|0.500000|
|17.581117|8.763472|5.478811|12.521819|6.412093|6.595736|4.742550|3.852585|3.816415|4.598872|20.832539|4.651296|5.173273|2.523253|0.073757|2.385478|14.123274|3.540366|3.220658|1.890218|2.136176|0.058286|2.845765|1.888061|1.860607|2.439578|1.964014|1.997767|1.685121|1.543584|1.447039|1.461602|1.575261|1.703886|3.064353|0.301512|0.301423|0.500000|
|8.838062|17.576871|8.936261|16.519567|7.286539|7.189289|4.778549|3.841883|3.850849|4.815949|20.475561|4.490852|4.878641|2.688307|0.081124|2.628361|15.697619|4.060421|3.564733|2.010123|2.223214|0.058782|2.948811|1.903247|1.860625|2.509571|2.081137|2.143105|1.723804|1.603508|1.495322|1.484617|1.573536|1.703490|3.104424|0.173507|0.212558|0.209836|0.500000|
|6.858463|8.852374|17.570236|13.031499|4.843291|3.919980|3.078753|2.842237|3.139193|4.041385|16.010172|3.769702|3.741304|2.091934|0.060184|2.138178|13.043776|3.278332|3.095516|1.669511|1.786945|0.048267|2.320782|1.537209|1.485548|1.986862|1.601801|1.668163|1.372033|1.291272|1.215028|1.206304|1.267977|1.356810|2.551710|0.206663|0.167755|0.140620|0.174322|0.500000|
|5.494537|8.848029|17.582565|13.088105|5.111327|4.238342|3.298355|3.001926|3.263917|4.160185|16.805345|3.881916|3.885717|2.275750|0.066652|2.353869|14.426831|3.698488|3.400908|1.804498|1.918912|0.050955|2.493801|1.626677|1.568593|2.124705|1.740617|1.822323|1.461468|1.382166|1.294868|1.275184|1.332891|1.430512|2.687697|0.141201|0.139966|0.122971|0.215601|0.300940|0.500000|
|6.852569|8.855631|17.561567|10.258299|4.246785|3.822296|2.995411|2.657332|2.785974|3.408426|15.225138|3.506146|3.634150|2.029377|0.059588|2.039392|12.660491|3.251152|2.970831|1.626144|1.745717|0.046698|2.310219|1.528520|1.497677|2.027225|1.644986|1.687249|1.412641|1.335153|1.262793|1.255721|1.316102|1.400297|2.663778|0.170787|0.202946|0.139815|0.213213|0.300475|0.300508|0.500000|
|6.370117|7.171928|4.649751|12.427343|8.843431|17.784946|8.983501|5.662350|4.943138|5.614570|27.963390|5.715844|6.863998|3.467624|0.107263|3.168849|18.158888|4.661608|3.979847|2.386797|2.773316|0.073241|3.716700|2.355527|2.306314|3.057443|2.566086|2.636960|2.067049|1.874099|1.722854|1.718357|1.856376|2.052792|3.539044|0.136576|0.149473|0.214334|0.248259|0.110631|0.120646|0.116168|0.500000|
|3.650249|3.841961|2.986544|7.457123|5.648505|8.942718|17.740162|8.928020|5.638049|4.958176|47.480790|8.109093|12.925287|5.358095|0.173710|4.193875|22.891479|5.778513|4.748571|3.169969|4.052001|0.106000|5.531747|3.342559|3.223526|4.122206|3.536640|3.700030|2.666163|2.320046|2.068160|2.055415|2.273580|2.626162|4.121310|0.089100|0.090570|0.118969|0.117784|0.075843|0.081248|0.076198|0.217479|0.500000|
|3.005577|3.308389|2.838486|7.637075|5.635204|4.940432|5.641219|8.895785|17.750296|8.953753|47.050405|13.233847|8.194223|5.059352|0.123529|5.571190|26.310010|5.715693|6.060382|3.365074|3.785015|0.106955|4.255428|2.686907|2.355107|2.965845|2.395031|2.748216|1.907762|1.730064|1.554856|1.518067|1.627769|1.833915|3.103407|0.082082|0.071793|0.088984|0.088940|0.077917|0.080056|0.068639|0.107410|0.124128|0.500000|
|4.101762|4.868120|4.184880|13.596428|8.947444|5.645819|4.958929|5.642808|8.916435|17.749461|27.771015|6.854876|5.741804|3.371667|0.091308|3.642471|19.682553|4.619617|4.652177|2.459740|2.674492|0.073303|3.236247|2.082725|1.912382|2.480398|2.010837|2.213194|1.644895|1.516900|1.388855|1.363864|1.449805|1.598950|2.826667|0.115604|0.092999|0.114278|0.119884|0.118730|0.118050|0.094291|0.123926|0.107664|0.214205|0.500000|
|2.457525|2.820891|2.510430|5.915140|4.069983|4.116047|4.851599|6.054560|5.879410|4.702735|42.224737|9.383234|7.647349|8.648627|0.218556|17.629633|57.293579|12.180959|10.946835|5.340228|5.486421|0.130305|5.777902|3.276309|2.773885|3.678603|3.174677|4.006503|2.285100|2.103383|1.840921|1.740953|1.832047|2.093437|3.506966|0.064343|0.061632|0.071143|0.081981|0.065796|0.074193|0.062622|0.096950|0.120432|0.162821|0.115137|0.500000|
|2.195586|2.421999|2.168913|5.059627|3.429899|3.426458|4.111019|5.499814|5.498079|4.126355|47.658961|13.295625|8.127436|8.735367|0.173545|17.611725|57.747003|9.694132|12.337960|6.527470|6.461818|0.169825|6.018054|3.561350|2.869117|3.646507|2.992596|3.807838|2.243017|2.045154|1.787086|1.697704|1.798420|2.064506|3.417996|0.058686|0.055125|0.064151|0.068600|0.058196|0.062757|0.054485|0.081368|0.104294|0.177010|0.104491|0.298486|0.500000|
|1.666349|1.787288|1.629669|3.460388|2.221296|2.369915|2.777335|3.077782|2.767845|2.366957|27.689780|6.605796|6.391806|5.654606|0.141329|5.380298|57.348095|12.256022|10.738065|17.640426|8.563885|0.186103|9.721734|5.897678|4.230137|5.706902|4.570522|6.934767|3.229825|2.995053|2.462956|2.221744|2.302047|2.721950|4.338511|0.044028|0.043476|0.048704|0.051997|0.043227|0.046814|0.042535|0.060999|0.079354|0.078898|0.060632|0.120141|0.133599|0.500000|
|1.709277|1.828425|1.665092|3.612693|2.337603|2.435634|2.870082|3.360596|3.112730|2.582907|31.571730|8.376231|6.808910|6.048743|0.133595|6.337073|58.066553|9.719100|12.581560|17.611874|8.658697|0.233775|7.768016|4.992058|3.589731|4.509129|3.495918|4.745401|2.661453|2.436147|2.071502|1.923897|2.020716|2.356690|3.818181|0.045657|0.044122|0.050017|0.052352|0.044652|0.047704|0.043044|0.061385|0.079526|0.092780|0.066703|0.131224|0.180931|0.300805|0.500000|
|1.606287|1.669613|1.503810|3.170821|2.031240|2.229036|2.643145|2.820564|2.447257|2.109917|26.224766|6.107575|7.050993|4.400090|0.115486|3.584020|27.848555|6.620585|5.793788|5.920480|6.705850|0.183788|12.226894|17.426308|8.881023|9.537507|5.811140|7.012694|4.794328|4.005447|3.145961|2.880593|3.118881|3.950372|5.415928|0.042388|0.042257|0.047728|0.048552|0.039965|0.042341|0.039687|0.058551|0.079181|0.068356|0.053599|0.084861|0.093357|0.186524|0.147455|0.500000|
|1.770394|1.818078|1.611858|3.482154|2.268549|2.518073|3.079976|3.344276|2.816791|2.370925|33.623918|7.758586|9.886063|4.997301|0.126164|3.784985|26.130127|6.000439|5.436766|5.262991|7.372864|0.247022|12.511263|17.587753|8.940224|7.721604|5.013911|5.718791|4.183913|3.356313|2.763030|2.662786|3.006660|3.821754|5.076283|0.046773|0.046187|0.053368|0.052554|0.042972|0.044944|0.042321|0.065390|0.093322|0.078566|0.059471|0.088918|0.101050|0.140696|0.137160|0.300072|0.500000|
|1.587798|1.614317|1.445479|3.001084|1.903947|2.129803|2.494341|2.533111|2.175397|1.922278|22.333347|5.062719|6.590558|3.336911|0.092862|2.710685|19.571471|4.866101|4.197413|3.513283|4.185741|0.117959|7.702778|8.898406|17.583824|12.507238|5.720356|4.996058|7.264058|5.054535|3.989399|3.901581|4.657806|6.653916|7.002975|0.041729|0.042242|0.047634|0.047099|0.038350|0.040176|0.038578|0.057386|0.077206|0.059368|0.048698|0.067614|0.071030|0.103032|0.090167|0.218217|0.213516|0.500000|
|1.853684|1.882000|1.653261|3.499634|2.260873|2.610193|3.158560|3.130028|2.573567|2.251871|28.024247|5.923917|9.039916|4.066110|0.117377|3.095858|21.149931|5.316733|4.399468|3.678798|4.837392|0.132862|9.611512|8.954615|17.467818|12.219661|7.063308|5.845025|6.674380|4.523449|3.636534|3.640949|4.479986|6.575770|6.606034|0.048179|0.049083|0.056392|0.055404|0.043540|0.045751|0.043989|0.070410|0.102145|0.068644|0.055928|0.077698|0.079461|0.102740|0.091623|0.174721|0.221242|0.300215|0.500000|
|1.751198|1.849000|1.664798|3.383380|2.135046|2.434058|2.790468|2.692012|2.300232|2.089150|21.641474|4.601878|5.840124|3.733176|0.119165|3.114996|23.900936|6.990193|4.858215|3.738123|4.154277|0.098310|7.712010|5.005846|5.720659|12.462458|17.604314|8.920910|7.364715|6.844557|4.808780|4.008612|4.076535|5.135809|7.174016|0.044999|0.047003|0.051679|0.055812|0.043113|0.047217|0.044668|0.067000|0.087277|0.060837|0.052484|0.081713|0.075373|0.114624|0.086961|0.130406|0.109856|0.127892|0.143422|0.500000|
|2.005075|2.096568|1.841357|3.848028|2.483331|2.936477|3.508958|3.295131|2.686497|2.403565|27.015704|5.434009|7.836762|4.460878|0.148128|3.425862|24.046066|6.693523|4.807700|3.808118|4.769041|0.113977|9.526003|5.827510|7.074932|12.271174|17.445844|8.868748|6.790663|5.171136|3.991625|3.718991|4.168236|5.598583|6.730889|0.051099|0.053444|0.060312|0.063572|0.047545|0.051659|0.049168|0.080831|0.116080|0.069718|0.059156|0.089478|0.082639|0.108726|0.089059|0.133293|0.131068|0.143796|0.208894|0.301130|0.500000|
|2.001231|2.170020|1.931018|4.113003|2.684749|3.058470|3.678972|3.719409|3.093424|2.699170|31.206064|6.322291|7.730229|6.682881|0.237091|5.190639|40.587601|12.878783|7.168238|6.110545|7.151616|0.143674|12.414158|5.702616|4.994232|7.693887|8.906925|17.619007|4.198577|3.754555|2.997033|2.695522|2.829446|3.449703|5.139944|0.051410|0.052514|0.059095|0.065435|0.049931|0.055441|0.050698|0.080548|0.112302|0.081803|0.066625|0.131304|0.114513|0.175546|0.126417|0.142762|0.127660|0.109514|0.130802|0.214131|0.216981|0.500000|
|1.705830|1.819400|1.645927|3.434120|2.195882|2.431270|2.850467|2.952647|2.553987|2.241398|25.509611|5.593725|6.453330|4.963172|0.146133|4.165598|36.219214|10.317547|6.899297|6.604331|6.605310|0.142269|12.236132|7.035134|5.823921|9.564486|8.935026|17.457452|4.827888|4.428091|3.361697|2.912815|3.000994|3.696156|5.473757|0.044431|0.045043|0.050149|0.053947|0.043109|0.047045|0.043481|0.064369|0.085519|0.069681|0.056612|0.101833|0.099303|0.236775|0.138475|0.206249|0.142994|0.130516|0.133898|0.219857|0.174385|0.302758|0.500000|
|1.431407|1.487539|1.363638|2.705512|1.671062|1.852587|2.066493|2.029232|1.795928|1.650882|16.260812|3.658042|4.379078|2.638658|0.078342|2.320398|18.117996|5.000315|3.936107|2.900820|3.024580|0.076771|5.165240|4.006854|4.813979|9.960587|6.206700|4.704991|8.936352|17.727071|8.942134|5.681845|4.961816|5.668166|9.604386|0.037295|0.038741|0.041947|0.044165|0.035750|0.038491|0.036876|0.051161|0.062959|0.048435|0.042332|0.060648|0.058786|0.091243|0.071741|0.115699|0.091910|0.127462|0.113610|0.207929|0.136901|0.111953|0.140583|0.500000|
|1.293410|1.327503|1.227430|2.376920|1.443333|1.590903|1.731031|1.675610|1.504866|1.410442|13.006797|2.963999|3.516255|2.011725|0.059373|1.806071|13.674299|3.711506|3.062513|2.112086|2.207125|0.057730|3.565269|2.765801|3.304300|5.683866|3.713903|2.991706|5.606046|8.872259|17.738300|8.954013|5.655073|4.955111|16.680328|0.033778|0.035433|0.037755|0.039311|0.032249|0.034434|0.033563|0.044616|0.052476|0.040471|0.036466|0.048107|0.046561|0.063966|0.053879|0.077893|0.067975|0.092610|0.084695|0.116230|0.094454|0.075896|0.085162|0.213642|0.500000|
|1.456698|1.450764|1.313721|2.582491|1.580482|1.777274|1.954252|1.857246|1.635724|1.528077|14.480998|3.263581|4.162087|2.081106|0.061033|1.799384|12.765411|3.333441|2.836438|2.004547|2.243514|0.060970|3.659502|2.950191|3.859135|5.610242|3.484599|2.771781|5.611338|4.962496|5.652962|8.977454|17.737930|8.854640|16.685778|0.037985|0.039970|0.043431|0.042752|0.034630|0.036138|0.035971|0.050326|0.060811|0.043552|0.039110|0.047769|0.047038|0.057846|0.051882|0.076952|0.076739|0.112965|0.111573|0.094252|0.100020|0.069944|0.072675|0.107705|0.124714|0.500000|
|1.667919|1.672154|1.488684|3.027913|1.899293|2.173679|2.488702|2.382719|2.033752|1.851582|19.462138|4.267809|5.874612|2.799783|0.082322|2.304796|16.125523|4.171091|3.482107|2.631917|3.112255|0.084654|5.447398|4.605614|7.221108|9.504547|5.281728|3.957317|8.891686|5.651641|4.955814|5.693655|8.970460|17.746976|9.621424|0.043323|0.045057|0.050348|0.049377|0.039166|0.041012|0.040252|0.060568|0.079438|0.054016|0.046691|0.059980|0.059696|0.075426|0.067003|0.111793|0.117218|0.203237|0.231378|0.127418|0.156353|0.095075|0.098675|0.124268|0.107606|0.215067|0.500000|
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