Version2.4
2021-06-06T21:23:14Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
04-Feb-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc2c(c1)sc(n2)N3[C@H](C(=C(C3=O)[O-])C(=O)c4ccc5c(c4)C[C@@H](O5)C)c6ccc(cc6)Cl C09292527
RHF
6-31G(d)
(6D,7F)
Cc1ccc2c(c1)sc(n2)N3[C@H](C(=C(C3=O)[O-])C(=O)c4ccc5c(c4)C[C@@H](O5)C)c6ccc(cc6)Cl
C01[X(C28H20Cl1N2O4S1)]
162
C1
588
C[C@@H]1Oc2c(C1)cc(cc2)C(=O)C1=C([O-])C(=O)N([C@H]1c1ccc(cc1)Cl)c1nc2c(s1)cc(cc2)C
C[C@@H]1Oc2c(C1)cc(cc2)C(=O)C1=C([O-])C(=O)N([C@H]1c1ccc(cc1)Cl)c1nc2c(s1)cc(cc2)C
C[C@H]1Cc2cc(ccc2O1)C(=O)C3=C([O-])C(=O)N([C@H]3c4ccc(Cl)cc4)c5sc6cc(C)ccc6n5
InChIKey=ADUXSDFHCMJVAK-OWJWWREXSA-M
InChI=1S/C28H21ClN2O4S/c1-14-3-9-20-22(11-14)36-28(30-20)31-24(16-4-7-19(29)8-5-16)23(26(33)27(31)34)25(32)17-6-10-21-18(13-17)12-15(2)35-21/h3-11,13,15,24,33H,12H2,1-2H3/p-1/t15-,24-/m0/s1
InChI=1/C28H21ClN2O4S/c1-14-3-9-20-22(11-14)36-28(30-20)31-24(16-4-7-19(29)8-5-16)23(26(33)27(31)34)25(32)17-6-10-21-18(13-17)12-15(2)35-21/h3-11,13,15,24,33H,12H2,1-2H3/p-1/t15-,24-/m0/s1/fC28H20ClN2O4S/h33h/q-1
Cc1ccc2c(c1)sc(n2)N3[C@H](C(=C(C3=O)[O-])C(=O)c4ccc5c(c4)C[C@@H](O5)C)c6ccc(cc6)Cl
C01[X(C28H20Cl1N2O4S1)]
162
C01
588
C[C@@H]1Oc2c(C1)cc(cc2)C(=O)C1=C([O-])C(=O)N([C@H]1c1ccc(cc1)Cl)c1nc2c(s1)cc(cc2)C
C[C@@H]1O[C]2[C]([CH][C]([CH][CH]2)[C]([C]2[C](=O)C(=O)N([C@H]2[C]2[CH][CH][C]([CH][CH]2)Cl)C2=N[C]3[C]([CH][C]([CH][CH]3)C)S2)=O)C1
C[C]1[CH][CH][C]2N=C(S[C]2[CH]1)N3[C@@H]([C]4[CH][CH][C](Cl)[CH][CH]4)[C](C(=O)[C]5[CH][CH][C]6O[C@@H](C)C[C]6[CH]5)C(=O)C3=O
InChIKey=CBYJBZUMYIPYBH-OWJWWREXSA-N
InChI=1S/C28H20ClN2O4S/c1-14-3-9-20-22(11-14)36-28(30-20)31-24(16-4-7-19(29)8-5-16)23(26(33)27(31)34)25(32)17-6-10-21-18(13-17)12-15(2)35-21/h3-11,13,15,24H,12H2,1-2H3/t15-,24-/m0/s1
InChI=1/C28H20ClN2O4S/c1-14-3-9-20-22(11-14)36-28(30-20)31-24(16-4-7-19(29)8-5-16)23(26(33)27(31)34)25(32)17-6-10-21-18(13-17)12-15(2)35-21/h3-11,13,15,24H,12H2,1-2H3/t15-,24-/m0/s1
4056.9978010888
-2337.3748459
1-A
20941.7668
134
454
588
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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9.65779
0.6606 14.1771 3.2172
14.5525
|XX|YY|ZZ|XY|XZ|YZ|
-243.6209 -304.3293 -237.2228 -5.1930 5.4321 -3.9465
|XX|YY|ZZ|XY|XZ|YZ|
18.1034 -42.6050 24.5016 -5.1930 5.4321 -3.9465
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-40.4421 336.7816 -10.7013 22.3580 95.6909 -31.0418 23.5347 -41.8028 97.5177 0.8740
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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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|
12.8428 17.3083 22.5421 32.0027 41.1866 44.5070 48.3603 51.7708 59.4960 67.6286 89.6441 91.3223 107.2217 134.6629 148.2622 171.6633 185.9239 196.3779 204.2051 227.6712 238.2653 259.1507 262.1537 282.7224 296.7854 302.3527 334.3202 348.8062 353.4397 364.7385 382.1545 392.4553 420.8348 438.2346 451.9602 459.2127 467.4513 473.6507 487.9251 490.1985 501.6802 531.7180 552.3471 575.3303 578.1790 584.3732 611.0534 632.6073 662.1021 689.9771 692.0573 707.6166 713.7888 738.3882 754.4382 766.8551 769.3201 799.1842 807.6675 818.4938 820.6568 856.6470 869.4455 879.4225 887.7125 904.6356 908.4360 915.7339 926.5882 931.4114 934.5721 945.2143 953.7476 977.6446 989.3312 1005.7480 1017.0440 1040.3755 1049.5486 1077.1315 1079.7566 1091.4362 1097.0294 1097.8331 1108.8256 1126.1439 1152.7552 1170.3933 1175.5973 1187.0496 1193.5502 1199.4485 1199.5710 1216.0241 1229.9252 1234.1631 1238.0878 1272.8510 1288.8714 1290.0933 1303.3908 1309.1994 1311.5436 1331.1999 1336.4553 1338.7303 1354.4505 1384.6153 1392.0825 1406.8975 1422.5185 1432.9654 1441.9910 1445.3274 1489.1241 1495.9162 1517.4221 1520.7878 1551.2520 1564.8490 1567.2136 1571.2157 1579.1693 1586.3413 1631.0598 1632.1008 1640.4894 1643.6396 1646.6906 1648.9562 1667.6871 1670.2086 1719.9425 1758.6236 1775.8257 1792.5474 1801.7153 1813.9648 1815.3196 1821.4192 1942.5596 2000.9155 3193.6374 3202.4196 3207.8494 3240.4163 3245.2238 3255.7028 3269.0888 3270.2457 3276.8175 3284.4064 3342.3526 3358.8721 3371.4854 3379.8469 3381.6853 3386.3194 3388.3037 3389.8914 3397.3259 3399.0095
6.8320 5.9459 5.6758 6.6715 3.8721 3.8757 4.3317 1.1231 5.1847 9.0343 6.9869 7.8371 10.5021 7.8327 6.4893 6.3231 7.6842 3.1589 6.0590 6.2066 8.3463 5.4774 7.3131 1.1075 7.7524 7.3052 6.6524 4.9025 3.4803 6.0431 6.1866 7.7765 4.9262 4.3955 4.3606 2.9731 3.3470 3.3641 6.3999 3.4489 9.0392 6.3477 6.6770 9.1725 6.6856 3.7025 4.8645 3.4871 4.8354 6.2225 7.1150 8.8285 9.4639 6.6307 6.6886 5.4817 4.4016 4.6851 5.5646 4.4157 4.3911 5.0201 4.8756 5.5967 6.0673 4.4598 4.1805 4.2860 1.4386 3.2493 1.3452 1.6786 2.0904 4.4517 1.3326 1.5200 5.4915 1.9986 1.6364 1.4040 1.3233 1.3267 1.3914 1.5106 3.9759 3.5899 2.3744 1.4935 2.6747 3.4153 3.5541 1.8017 2.0899 1.8516 3.5508 1.6468 1.8094 3.3162 3.6087 2.6223 1.2194 2.6629 3.4800 1.3894 4.1286 2.4571 2.2870 3.0970 2.3655 2.0867 2.3831 1.5395 1.4950 3.3237 1.6551 1.5555 1.3339 1.9029 5.6916 1.3386 1.3573 2.9573 2.0179 4.6885 1.0538 1.0458 1.0514 1.3346 1.1189 2.1309 2.9601 2.2722 10.1310 6.2366 6.2401 7.3887 5.3894 7.3874 6.8312 8.8054 12.8252 13.0386 1.0381 1.0382 1.0651 1.1023 1.0963 1.0959 1.1004 1.1011 1.0856 1.1025 1.0899 1.0918 1.0890 1.0894 1.0896 1.0948 1.0928 1.0952 1.0957 1.0961
0.0007 0.0010 0.0017 0.0040 0.0039 0.0045 0.0060 0.0018 0.0108 0.0243 0.0331 0.0385 0.0711 0.0837 0.0840 0.1098 0.1565 0.0718 0.1489 0.1895 0.2792 0.2167 0.2961 0.0522 0.4023 0.3935 0.4381 0.3514 0.2562 0.4737 0.5323 0.7057 0.5140 0.4974 0.5248 0.3694 0.4309 0.4447 0.8977 0.4883 1.3404 1.0574 1.2002 1.7889 1.3168 0.7450 1.0702 0.8222 1.2489 1.7454 2.0077 2.6046 2.8409 2.1300 2.2430 1.8993 1.5349 1.7630 2.1387 1.7429 1.7424 2.1705 2.1715 2.5502 2.8170 2.1504 2.0327 2.1176 0.7277 1.6608 0.6922 0.8836 1.1203 2.5069 0.7685 0.9059 3.3467 1.2746 1.0620 0.9597 0.9090 0.9312 0.9866 1.0727 2.8801 2.6824 1.8590 1.2054 2.1779 2.8354 2.9830 1.5272 1.7718 1.6131 3.1647 1.4779 1.6341 3.1655 3.5320 2.5714 1.2205 2.6891 3.5269 1.4507 4.3447 2.5945 2.4720 3.4983 2.7009 2.4335 2.8412 1.8625 1.8315 4.0908 2.1623 2.0509 1.8096 2.5931 8.0696 1.9313 1.9642 4.3014 2.9649 6.9515 1.6517 1.6413 1.6671 2.1242 1.7876 3.4137 4.8505 3.7345 17.6576 11.3643 11.5942 13.9881 10.3077 14.3218 13.2633 17.2116 28.5144 30.7566 6.2380 6.2729 6.4574 6.8197 6.8026 6.8442 6.9286 6.9382 6.8676 7.0073 7.1734 7.2576 7.2936 7.3320 7.3414 7.3964 7.3917 7.4153 7.4510 7.4615
0.4299 0.3454 0.3887 0.1214 0.1118 0.0220 0.2039 0.0093 0.4516 2.2345 3.0570 7.4953 0.3285 0.2201 0.5542 3.3243 0.5576 0.4581 0.6223 1.8496 9.2581 0.5960 8.8015 0.3591 0.5796 3.0482 2.2292 1.1954 1.4735 3.2658 2.0011 8.7685 2.4730 3.5163 12.8790 0.2425 0.5234 4.7622 9.6136 1.0855 6.3111 2.6278 5.4128 28.7263 0.1395 24.5933 9.9993 9.5614 13.8846 21.9132 1.5587 13.7516 23.2938 7.0921 0.8589 2.5238 4.0846 7.8192 20.6822 3.2000 0.9593 38.0489 33.8321 8.2443 38.9942 16.6864 50.8675 14.9595 36.8708 7.9251 1.4569 9.3953 40.6099 1.6492 4.7511 3.4224 16.2060 19.3170 8.5525 1.2976 0.9031 1.9274 2.2981 8.4345 30.7482 29.4953 43.0443 2.6179 3.5665 48.8543 26.1160 19.9000 10.8769 20.1597 47.1754 8.2250 25.8717 4.0337 157.1838 27.8069 15.3770 61.1290 12.4247 7.0695 132.9668 14.9491 27.7852 101.3566 63.2422 134.8105 207.5552 78.7024 24.7389 530.4331 110.9548 22.7021 55.1733 421.9986 466.5310 15.7127 13.7454 67.0659 9.2831 213.1737 0.8539 3.1143 1.7900 58.3337 0.2998 133.6643 57.7054 58.4033 585.4280 3.9849 5.1117 44.7382 8.5241 85.6621 8.1986 412.0704 860.0608 438.8466 74.8412 23.8976 37.3832 40.9444 20.3599 40.4123 64.6723 28.4693 24.1568 86.9912 32.2359 23.7907 11.3799 9.5395 1.5484 14.3384 11.8829 9.2313 19.2728 0.1577
0.3913 2.0719 5.0847 4.6174 1.7415 6.9529 2.7807 0.9232 1.9373 0.7290 0.8347 0.9498 0.6091 1.0372 2.5687 1.6974 1.3565 3.4030 1.1368 1.1739 2.0943 1.4647 0.8440 0.1927 4.0437 3.0465 4.3118 0.4374 0.1488 1.8406 2.4423 1.5236 3.7015 3.8079 2.6775 0.1478 1.4480 0.5196 2.8537 0.1634 4.0433 3.0129 5.5594 1.6159 6.9770 1.2459 6.4789 0.1080 3.1832 2.0217 3.9432 1.8400 7.3177 2.4001 17.3116 4.1585 2.5930 1.1327 3.7287 2.6707 1.9990 3.9571 6.3791 27.2084 10.6350 3.3599 5.3992 5.6617 1.1576 4.9334 1.4025 1.0462 0.7276 12.7745 2.3917 0.6144 3.1732 3.8084 2.0561 1.5021 1.1339 0.8252 3.2209 16.2062 0.7519 1.9267 3.9965 0.3942 0.6697 6.0660 4.1804 4.4880 5.1400 2.1409 9.9012 1.8416 2.0006 7.0592 7.6919 6.8801 3.7117 5.7769 5.5247 6.1170 15.7439 43.3535 17.3106 59.3792 36.1453 11.6665 106.3242 19.3575 7.0588 0.4178 6.2329 5.8669 6.3579 10.3220 52.3543 47.1339 2.5816 6.4346 3.7806 5.3678 19.7201 24.1937 14.5209 25.2611 18.0889 135.4699 0.4453 0.0642 465.2174 37.0192 3.1749 17.8309 36.7934 123.8976 32.6188 56.7082 63.5035 98.5363 241.1755 76.7002 155.1176 128.1090 77.3865 214.1799 83.3239 69.5460 28.0283 49.6099 111.3243 86.3680 49.8159 13.2887 55.6346 87.7011 8.6386 161.3178 6.2322 156.8989
0.4780 0.7424 0.7362 0.7439 0.7384 0.7493 0.7497 0.7499 0.7474 0.7392 0.7475 0.6844 0.7459 0.7002 0.7499 0.5270 0.3245 0.7437 0.7491 0.7286 0.5693 0.2521 0.0760 0.1552 0.2501 0.3587 0.6913 0.7389 0.5599 0.6557 0.1470 0.3368 0.4649 0.4069 0.3173 0.0867 0.4099 0.7326 0.7481 0.7493 0.7202 0.5660 0.3717 0.7414 0.3558 0.5433 0.3951 0.3768 0.7209 0.4664 0.7315 0.6120 0.1911 0.6845 0.0117 0.3873 0.3037 0.1105 0.3697 0.5398 0.7381 0.5173 0.2521 0.0529 0.0495 0.6144 0.7460 0.6485 0.7485 0.1893 0.6876 0.3168 0.4755 0.0881 0.7500 0.7216 0.2681 0.7203 0.2722 0.7383 0.7500 0.5514 0.3200 0.3524 0.0484 0.7497 0.7006 0.6727 0.7094 0.3996 0.2066 0.2007 0.2595 0.3656 0.1548 0.1350 0.7427 0.2981 0.1262 0.1199 0.2283 0.1918 0.1557 0.7366 0.4013 0.1813 0.1796 0.0808 0.4347 0.1883 0.3200 0.4057 0.3346 0.4124 0.5083 0.6748 0.5178 0.7500 0.3875 0.4393 0.4509 0.4111 0.5282 0.6177 0.7180 0.7499 0.6478 0.4352 0.5741 0.3757 0.7331 0.1773 0.3167 0.5339 0.7460 0.7384 0.5493 0.3744 0.7182 0.7426 0.2766 0.1449 0.0714 0.1109 0.1473 0.7487 0.2031 0.4914 0.6359 0.7492 0.1495 0.3058 0.3903 0.2866 0.7423 0.6386 0.7491 0.2096 0.6779 0.1637 0.3260 0.1477
0.6469 0.8522 0.8481 0.8532 0.8495 0.8567 0.8570 0.8571 0.8554 0.8500 0.8555 0.8127 0.8544 0.8236 0.8571 0.6902 0.4900 0.8530 0.8565 0.8430 0.7256 0.4027 0.1412 0.2687 0.4002 0.5280 0.8174 0.8498 0.7179 0.7921 0.2563 0.5038 0.6347 0.5784 0.4818 0.1596 0.5814 0.8457 0.8559 0.8567 0.8373 0.7228 0.5420 0.8515 0.5248 0.7041 0.5664 0.5474 0.8379 0.6361 0.8449 0.7593 0.3209 0.8127 0.0231 0.5584 0.4659 0.1991 0.5398 0.7011 0.8493 0.6819 0.4026 0.1004 0.0943 0.7611 0.8545 0.7868 0.8562 0.3183 0.8149 0.4812 0.6446 0.1619 0.8571 0.8383 0.4229 0.8374 0.4279 0.8495 0.8571 0.7109 0.4848 0.5212 0.0923 0.8569 0.8240 0.8043 0.8300 0.5710 0.3425 0.3343 0.4121 0.5354 0.2681 0.2379 0.8523 0.4593 0.2241 0.2142 0.3717 0.3219 0.2694 0.8483 0.5728 0.3069 0.3045 0.1495 0.6059 0.3169 0.4849 0.5772 0.5014 0.5840 0.6740 0.8058 0.6823 0.8571 0.5586 0.6104 0.6215 0.5826 0.6913 0.7637 0.8359 0.8571 0.7863 0.6064 0.7294 0.5462 0.8460 0.3011 0.4811 0.6961 0.8545 0.8495 0.7091 0.5448 0.8360 0.8523 0.4333 0.2531 0.1333 0.1996 0.2568 0.8563 0.3376 0.6590 0.7775 0.8566 0.2601 0.4684 0.5615 0.4455 0.8521 0.7795 0.8566 0.3466 0.8080 0.2814 0.4917 0.2574
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
6 6 6 6 6 6 6 16 6 7 7 6 1 6 6 6 8 8 6 8 6 6 6 6 6 6 6 6 1 8 6 6 6 6 6 6 6 17 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 31.97207 12.00000 14.00307 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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
13576.8101 29739.5784 33245.2708
0.99999 0.00484 0.00168 -0.00492 0.99882 0.04833 -0.00145 -0.04834 0.99883
1
0.00638 0.00291 0.00261
0.13293 0.06068 0.05429
18.48 24.90 32.43 46.04 59.26 64.04 69.58 74.49 85.60 97.30 128.98 131.39 154.27 193.75 213.32 246.99 267.50 282.54 293.81 327.57 342.81 372.86 377.18 406.77 427.01 435.02 481.01 501.85 508.52 524.78 549.84 564.66 605.49 630.52 650.27 660.70 672.56 681.48 702.02 705.29 721.81 765.02 794.70 827.77 831.87 840.78 879.17 910.18 952.62 992.72 995.72 1018.10 1026.98 1062.38 1085.47 1103.33 1106.88 1149.85 1162.05 1177.63 1180.74 1232.52 1250.94 1265.29 1277.22 1301.57 1307.04 1317.54 1333.15 1340.09 1344.64 1359.95 1372.23 1406.61 1423.43 1447.05 1463.30 1496.87 1510.07 1549.75 1553.53 1570.33 1578.38 1579.54 1595.35 1620.27 1658.56 1683.93 1691.42 1707.90 1717.25 1725.74 1725.92 1749.59 1769.59 1775.69 1781.33 1831.35 1854.40 1856.16 1875.29 1883.65 1887.02 1915.30 1922.86 1926.13 1948.75 1992.15 2002.90 2024.21 2046.69 2061.72 2074.70 2079.50 2142.52 2152.29 2183.23 2188.07 2231.91 2251.47 2254.87 2260.63 2272.07 2282.39 2346.73 2348.23 2360.30 2364.83 2369.22 2372.48 2399.43 2403.06 2474.61 2530.27 2555.02 2579.08 2592.27 2609.89 2611.84 2620.62 2794.91 2878.87 4594.93 4607.57 4615.38 4662.24 4669.15 4684.23 4703.49 4705.15 4714.61 4725.53 4808.90 4832.67 4850.82 4862.85 4865.49 4872.16 4875.01 4877.30 4887.99 4890.42
0.450640
0.479378
0.480322
0.386288
-2336.924205
-2336.895468
-2336.894523
-2336.988557
3.153916D-04
MUNgauss
RevisionA2.1
retrievium
06-Jun-2021
DUDE Cc1ccc2c(c1)sc(n2)N3[C@H](C(=C(C3=O)[O-])C(=O)c4ccc5c(c4)C[C@@H](O5)C)c6ccc(cc6)Cl C09292527
RHF
6-31G(d)
(6D,10F)
C1
515.083232
|X|Y|Z|
116.086923 52.935157 68.288629
74.867264
30
|36.858105|
|12.599308|36.858105|
|7.544461|13.588470|36.858105|
|5.008042|7.844470|13.835570|36.858105|
|4.423059|6.815211|7.975164|13.674671|36.858105|
|5.025246|7.960206|6.949882|7.940530|13.717764|36.858105|
|7.556108|13.778986|7.946608|6.814786|7.857387|13.714137|36.858105|
|3.555365|4.673379|4.257893|4.881161|7.414238|10.890385|6.714384|388.023441|
|3.080384|4.040743|4.168749|5.405183|8.686007|7.800496|4.975915|76.511886|36.858105|
|3.351637|4.566305|5.162821|7.733186|13.794249|8.129256|5.232138|52.154867|14.921451|53.358707|
|2.524472|3.133827|3.236025|4.006398|5.445666|5.033330|3.691144|49.392452|13.962253|11.197240|53.358707|
|2.246582|2.731999|2.926088|3.648585|4.527201|3.913800|3.046346|32.813679|7.672278|9.142850|17.583342|36.858105|
|2.305365|2.819224|3.094972|3.946524|4.780686|3.938565|3.079960|30.876697|7.139789|9.821654|12.530243|17.633867|0.500000|
|1.944342|2.293339|2.398492|2.850821|3.403394|3.132277|2.551620|26.930829|5.229571|6.093106|11.113391|12.527975|0.240620|36.858105|
|1.946428|2.280598|2.316530|2.688629|3.263267|3.175001|2.598655|29.264434|5.179730|5.596690|11.008357|7.878872|0.165797|13.546142|36.858105|
|2.279526|2.736717|2.731649|3.200447|4.125530|4.162240|3.246501|43.548253|7.827479|7.216776|18.764385|8.002992|0.170437|8.113688|12.387158|36.858105|
|2.347220|2.790215|2.691005|3.053167|3.926731|4.273243|3.403805|48.942105|6.714045|6.314403|11.389426|5.412194|0.126786|5.430272|7.733257|15.969024|73.516695|
|1.777344|2.042708|2.049284|2.321208|2.752487|2.742836|2.316421|24.926922|4.019660|4.490111|7.456580|5.268659|0.121482|7.881038|15.764437|8.021544|11.793247|73.516695|
|1.721431|1.992353|2.099118|2.455225|2.802402|2.569247|2.164137|20.998531|3.821068|4.781263|6.955318|7.291351|0.175901|13.248581|7.573700|5.081962|6.952887|10.956286|36.858105|
|1.569023|1.789588|1.864171|2.135960|2.409085|2.259063|1.940509|18.485821|3.179524|3.962926|5.553847|5.124268|0.125968|8.093573|6.468972|4.328764|6.265813|11.086438|15.728283|73.516695|
|1.695590|1.958533|2.108151|2.483311|2.745318|2.443586|2.079355|18.980531|3.472768|4.646796|5.836405|6.242423|0.175994|7.490162|4.936035|3.931789|5.624397|7.417113|12.538530|14.571434|36.858105|
|1.773429|2.057488|2.245368|2.670183|2.911431|2.540298|2.161962|19.210984|3.544627|4.924639|5.688517|5.880000|0.194660|6.086400|4.307453|3.699241|5.381293|6.470254|7.465117|9.752516|13.717188|36.858105|
|1.695506|1.945560|2.149902|2.530332|2.654513|2.301553|2.000658|16.795347|2.998798|4.318397|4.538415|4.348387|0.142428|4.252608|3.284220|2.954606|4.463904|5.112991|4.965114|7.281794|7.834490|13.685971|36.858105|
|1.566541|1.777923|1.958035|2.272079|2.356718|2.065002|1.817917|15.024862|2.623409|3.759912|3.949503|3.711745|0.113835|3.693960|2.918269|2.612769|3.998679|4.638985|4.453785|6.906909|6.904268|8.057284|13.843364|36.858105|
|1.509124|1.709057|1.860952|2.148229|2.259266|2.006249|1.763528|14.865779|2.584115|3.619035|3.980763|3.778493|0.109200|3.928755|3.078992|2.680013|4.080728|4.934587|5.047733|8.089898|7.948105|6.927866|7.892962|13.776264|36.858105|
|1.561002|1.780271|1.918244|2.226622|2.404613|2.153129|1.867283|16.415142|2.897622|3.938990|4.664989|4.617997|0.127189|5.182404|3.849138|3.183305|4.728820|6.089907|7.610213|11.836732|13.652805|7.944219|6.801500|7.973351|13.842030|36.858105|
|1.383709|1.546923|1.680349|1.907372|1.972938|1.769296|1.581469|12.956683|2.187255|3.074267|3.287241|2.969014|0.084574|3.047542|2.518210|2.240985|3.495269|4.133376|3.707514|6.292920|4.932809|4.499826|5.203310|8.147070|12.630702|7.224513|36.858105|
|1.389580|1.547826|1.698787|1.922768|1.949083|1.733185|1.561804|12.427507|2.086469|2.993948|3.056517|2.711769|0.079608|2.686232|2.249559|2.058286|3.242082|3.679289|3.114910|5.175655|4.077459|4.146147|5.303428|8.411145|8.045669|5.105828|12.303230|36.858105|
|1.296079|1.431669|1.562035|1.747759|1.765828|1.586213|1.441869|11.372141|1.878245|2.678834|2.737311|2.377879|0.069514|2.384187|2.038310|1.867796|2.973333|3.380174|2.747751|4.667363|3.462683|3.533461|4.402993|6.239867|5.963303|4.196199|8.687098|17.601017|0.500000|
|1.478528|1.658481|1.831916|2.094028|2.123642|1.869336|1.673499|13.362968|2.273830|3.291637|3.329115|2.990340|0.090884|2.932598|2.419247|2.217933|3.468763|3.912515|3.386928|5.460939|4.636679|5.222534|7.863628|14.052614|8.342017|5.342468|7.993732|13.328818|0.261564|73.516695|
|1.431182|1.591636|1.763555|1.993347|1.987284|1.753603|1.589019|12.357723|2.067888|3.017032|2.969127|2.599700|0.076140|2.486438|2.103620|1.972650|3.127518|3.419137|2.769665|4.553714|3.479912|3.542715|4.340953|5.920705|5.699682|4.158385|7.428980|12.530303|0.246743|14.113486|36.858105|
|2.212234|2.673387|2.910694|3.628835|4.304555|3.648858|2.910850|28.642095|6.104608|8.206178|10.475851|12.440560|0.249382|7.425267|5.447910|5.523873|7.543791|7.339452|5.888403|7.982957|5.623117|5.002220|4.067479|3.744403|3.963974|4.759278|3.193814|2.884312|0.069128|5.458720|2.863156|36.858105|
|2.243219|2.706765|3.063494|3.888926|4.299107|3.466051|2.834536|24.936188|5.038711|7.805306|7.374755|7.507211|0.205918|5.151237|3.983004|4.069961|5.947830|5.718749|4.639282|6.556808|5.095359|4.917012|4.376639|4.113478|4.197815|4.620165|3.436345|3.218162|0.075635|6.113847|3.328592|13.747441|36.858105|
|2.122800|2.505757|2.829807|3.452265|3.630546|3.023341|2.571845|21.260512|3.913243|5.958693|5.519661|4.983604|0.133792|3.924346|3.232338|3.281757|5.011806|4.858024|3.728521|5.614072|4.078009|3.848088|3.650126|3.679960|3.866963|4.067312|3.400264|3.195678|0.075204|5.766256|3.482531|7.878892|13.735127|36.858105|
|1.999244|2.324959|2.545178|2.998293|3.209075|2.807310|2.419098|20.352712|3.576655|5.119474|5.149211|4.421903|0.111555|3.720708|3.186395|3.208851|4.973563|4.882349|3.546917|5.545597|3.657483|3.290736|3.066240|3.145589|3.450185|3.745316|3.133475|2.847662|0.068368|4.979104|3.060458|6.860131|7.995051|13.818133|36.858105|
|1.975431|2.300931|2.452169|2.868883|3.204101|2.896458|2.462652|22.175858|3.891167|5.211206|5.906282|4.983803|0.116598|4.338027|3.789975|3.780364|5.785171|5.764340|4.005667|6.313924|3.824686|3.303347|2.944553|2.963553|3.309929|3.808823|2.943211|2.605315|0.063378|4.596639|2.685297|7.881700|6.891722|7.922967|13.770570|36.858105|
|2.069674|2.451319|2.598488|3.104287|3.631623|3.272121|2.686099|26.362480|4.975123|6.306528|8.341999|7.490019|0.155735|6.199661|5.180994|5.137463|7.350518|7.366152|5.209457|7.754766|4.635774|3.917644|3.297338|3.185958|3.521237|4.263196|2.974913|2.624810|0.063794|4.780505|2.620392|13.697186|7.994546|6.886087|7.989739|13.777833|36.858105|
|1.821902|2.060426|2.239498|2.535350|2.613834|2.346476|2.101992|16.657334|2.746474|3.930118|3.845394|3.142131|0.081818|2.791827|2.489763|2.502413|4.022424|3.963813|2.738511|4.469719|2.841389|2.605380|2.521731|2.656395|2.902336|3.011337|2.816313|2.607100|0.063864|4.405059|2.898770|4.203806|4.761404|7.020280|10.856583|7.012922|4.762186|448.794386|
|17.530773|8.821640|6.722457|4.596930|3.964770|4.299499|5.864939|22.496647|2.822004|4.204184|3.198393|2.121822|0.061209|1.850112|1.842833|2.129880|3.875339|3.002610|1.652494|2.681369|1.640361|1.731558|1.669123|1.538177|1.470503|1.510842|1.350779|1.366118|0.035519|2.595368|1.405197|2.072043|2.115780|1.997239|1.866217|1.834052|1.923511|13.697285|0.500000|
|17.568939|8.833289|5.558766|4.156436|3.952042|4.750777|7.257309|25.315178|2.952676|4.213860|3.330425|2.150942|0.060639|1.888259|1.918896|2.256658|4.207310|3.143398|1.668517|2.722244|1.625936|1.688420|1.603959|1.484314|1.438439|1.496282|1.319864|1.317593|0.034232|2.484851|1.349276|2.101710|2.095292|1.981209|1.890758|1.893878|1.990701|13.858948|0.301888|0.500000|
|17.529255|8.821640|6.684335|4.585604|3.966432|4.312503|5.892627|22.558513|2.826248|4.205316|3.203750|2.126732|0.060302|1.844476|1.835749|2.124922|3.862000|2.986629|1.646904|2.677445|1.629771|1.694553|1.630641|1.521626|1.471421|1.515547|1.359427|1.367107|0.035436|2.567690|1.418982|2.137709|2.190516|2.113038|2.002343|1.960654|2.020546|14.885332|0.302242|0.301912|0.500000|
|7.039737|8.893435|17.685191|8.976892|5.663408|4.989239|5.654994|24.410755|3.428287|5.665976|3.790814|2.595112|0.076587|2.163943|2.075969|2.387724|4.164689|3.296113|1.931286|3.069899|1.964379|2.099196|2.046580|1.880585|1.778426|1.809679|1.623475|1.658653|0.042541|3.171416|1.736320|2.613999|2.804171|2.649852|2.379520|2.257361|2.350303|17.201128|0.192426|0.140815|0.190319|0.500000|
|4.082074|5.592455|8.892908|17.727242|8.910438|5.649483|4.922485|28.805842|4.811060|9.510417|5.169197|3.679674|0.113719|2.856757|2.618823|3.015803|4.996390|4.010617|2.509575|3.856379|2.609924|2.849223|2.758073|2.476059|2.308773|2.355787|2.049632|2.093753|0.052538|4.081483|2.195536|3.751597|4.263520|3.796868|3.168475|2.934982|3.136556|21.480116|0.108201|0.095628|0.107856|0.215010|0.500000|
|6.977236|8.911762|5.636928|4.920670|5.609547|8.885686|17.703266|44.211653|4.302003|5.778472|4.566018|2.757808|0.076318|2.380793|2.477779|3.086812|5.946433|3.998836|2.029160|3.276710|1.928287|1.986490|1.834907|1.676945|1.637471|1.739243|1.476073|1.451332|0.037414|2.750215|1.469974|2.622421|2.514470|2.304177|2.208232|2.277600|2.475660|15.599608|0.151289|0.222134|0.152331|0.124054|0.106989|0.500000|
|1.880053|2.198444|2.389263|2.858041|3.171385|2.769872|2.331710|21.165931|3.957356|5.433716|6.382084|6.407102|0.230221|6.515109|4.712923|4.129203|5.957301|6.949621|6.924283|9.064947|8.946641|17.723279|8.938178|5.704549|4.981087|5.653806|3.590435|3.404399|0.083093|7.460823|3.010029|4.860457|4.609263|3.544193|3.051087|3.108340|3.760435|19.445036|0.051104|0.049788|0.049395|0.061454|0.083735|0.059395|0.500000|
|1.723724|1.972442|2.195067|2.573132|2.651177|2.289296|2.007444|16.386959|2.883340|4.225204|4.225001|3.861821|0.129281|3.676812|2.959301|2.746152|4.222229|4.647367|4.045566|6.085803|5.588266|8.823323|17.729277|8.908963|5.623781|4.915871|4.260611|4.672731|0.112661|12.482272|3.994351|3.566595|3.887097|3.285751|2.754238|2.624846|2.909731|18.547274|0.047551|0.045108|0.045909|0.058472|0.078568|0.050997|0.213666|0.500000|
|1.496456|1.696909|1.810198|2.079639|2.254609|2.050557|1.787806|15.804456|2.734507|3.652595|4.421813|4.222013|0.110741|4.903406|3.807783|3.102924|4.654081|6.189450|7.148480|12.746155|8.930684|5.658037|4.916135|5.648670|8.892280|17.728897|6.447888|4.417132|0.104567|7.652809|3.733288|4.487678|4.198366|3.863031|3.778590|3.979225|4.358322|24.804757|0.040068|0.040053|0.040497|0.047416|0.060471|0.046603|0.124533|0.106919|0.500000|
|1.382541|1.543807|1.675457|1.897772|1.961000|1.761737|1.577440|12.884598|2.166468|3.044268|3.243691|2.907702|0.081214|2.948851|2.459464|2.207718|3.455095|4.036379|3.510158|5.989579|4.433223|3.927158|4.309758|6.030715|8.745523|6.364109|17.560040|8.688194|0.185129|10.500119|7.323612|3.248922|3.523844|3.650529|3.453137|3.192634|3.115773|25.537841|0.037324|0.036638|0.037923|0.044990|0.056570|0.040923|0.089431|0.100484|0.174413|0.500000|
|1.294423|1.437768|1.547947|1.740246|1.805380|1.639597|1.473962|12.093902|2.010337|2.790585|3.028982|2.683460|0.075759|2.831625|2.390616|2.106899|3.314185|4.002170|3.479139|6.160182|4.417249|3.992912|4.465199|6.333882|8.827817|6.230661|17.535696|8.685934|0.224575|11.246543|5.611610|2.819203|2.940774|2.893262|2.734856|2.633675|2.675764|20.039530|0.035155|0.034463|0.035289|0.041557|0.051461|0.038472|0.090874|0.104442|0.166048|0.302191|0.500000|
|1.352880|1.494157|1.643493|1.838789|1.834686|1.636281|1.492359|11.564594|1.909143|2.760704|2.739068|2.363049|0.067973|2.283331|1.961414|1.839606|2.938675|3.219557|2.536978|4.252402|3.082230|3.043859|3.554401|4.630134|4.809692|3.713133|6.653550|8.833195|0.212830|10.121468|17.534583|2.622768|2.994940|3.217055|2.935884|2.582641|2.470040|23.240517|0.036826|0.035547|0.037419|0.045029|0.055767|0.038552|0.072994|0.091035|0.096896|0.204862|0.150051|0.500000|
|1.428413|1.581377|1.761395|1.979453|1.945985|1.714017|1.564726|11.932391|1.980763|2.916228|2.802910|2.415815|0.071654|2.288349|1.957889|1.859209|2.969675|3.187809|2.501884|4.105963|3.092122|3.260046|4.054692|5.165051|4.600839|3.517136|5.445086|8.846198|0.212948|12.895680|17.565653|2.617506|3.050468|3.160195|2.754451|2.421216|2.377239|21.101220|0.039185|0.037281|0.039370|0.048589|0.060962|0.040151|0.078870|0.109308|0.087548|0.144268|0.124333|0.300194|0.500000|
|1.542486|1.730829|1.932693|2.212202|2.206742|1.923498|1.728748|13.505035|2.295316|3.384863|3.291907|2.925568|0.085760|2.729405|2.277652|2.150642|3.383036|3.650761|3.003971|4.834861|3.803527|3.847386|4.622134|6.118955|5.993750|4.510257|6.875076|8.842716|0.173726|12.599237|17.554153|3.326378|4.031550|4.325219|3.663725|3.108795|3.003924|27.320057|0.041869|0.040246|0.042527|0.052657|0.068269|0.044144|0.090250|0.115886|0.111382|0.201481|0.139873|0.300442|0.300686|0.500000|
|2.310265|2.803841|3.254416|4.234883|4.540582|3.524957|2.888071|24.495737|4.976414|8.280492|6.973658|6.991075|0.229310|4.808808|3.725347|3.831146|5.654810|5.387854|4.388434|6.171937|5.094527|5.470681|5.047376|4.498932|4.266400|4.477244|3.443199|3.363259|0.078799|6.678465|3.472710|8.943837|17.738254|8.951754|5.681288|4.963412|5.671751|31.586880|0.061253|0.059365|0.062233|0.083239|0.134830|0.070364|0.144950|0.128042|0.108226|0.095122|0.081479|0.084513|0.090412|0.116694|0.500000|
|2.089724|2.439593|2.801881|3.377030|3.383192|2.804834|2.442699|19.105356|3.401638|5.305853|4.654643|4.069561|0.114447|3.307132|2.775558|2.821486|4.397878|4.253498|3.212134|4.927813|3.609044|3.539016|3.538383|3.636513|3.704840|3.678841|3.380538|3.316755|0.077917|5.938721|3.800329|5.618441|8.884198|17.738485|8.932166|5.642066|4.960449|53.675389|0.055044|0.053730|0.058254|0.074519|0.106277|0.060665|0.090374|0.090536|0.095899|0.101115|0.079236|0.097126|0.097220|0.134727|0.215230|0.500000|
|1.856575|2.128487|2.230668|2.544530|2.820755|2.629262|2.281562|20.302049|3.373685|4.431319|5.074121|4.068260|0.096336|3.764599|3.457949|3.426384|5.411685|5.460548|3.538314|5.832466|3.309321|2.856755|2.571825|2.613284|2.936341|3.355183|2.685716|2.368360|0.058492|4.120975|2.434631|5.618448|4.963585|5.644422|8.918059|17.741155|8.901942|53.648351|0.047814|0.049877|0.051429|0.057360|0.071431|0.059527|0.075100|0.064211|0.100126|0.081497|0.068076|0.066204|0.061156|0.076747|0.107733|0.124223|0.500000|
|1.997333|2.345926|2.428989|2.843801|3.372927|3.171557|2.615790|26.940424|4.844801|5.736394|8.602509|6.966110|0.140735|6.703748|6.203053|5.954298|8.461353|8.862432|5.394915|8.378306|4.371801|3.641578|3.019841|2.898430|3.213719|3.958955|2.732582|2.396127|0.059115|4.364215|2.350946|8.917614|5.671314|4.960277|5.677636|8.967001|17.732043|31.592902|0.051521|0.054040|0.053875|0.060840|0.078179|0.068194|0.099095|0.074452|0.115469|0.078729|0.069879|0.062009|0.059549|0.073204|0.124493|0.107677|0.215637|0.500000|
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