Version2.1
2020-12-16T01:03:21Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
12-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE COc1ccc(cc1OC)c2csc3c2c(=O)[nH]c(n3)C[NH+](CC=C)C[C@@H](COCC#C)O C35747332
RHF
6-31G(d)
(6D,7F)
COc1ccc(cc1OC)c2csc3c2c(=O)[nH]c(n3)C[NH+](CC=C)C[C@@H](COCC#C)O
C01[X(C24H28N3O5S1)]
177
C1
555
C=CC[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccc(c(c1)OC)OC)C[C@@H](COCC#C)O
C=CC[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccc(c(c1)OC)OC)C[C@@H](COCC#C)O
COc1ccc(cc1OC)c2csc3N=C(C[NH+](CC=C)C[C@H](O)COCC#C)NC(=O)c23
InChIKey=GHKWIPNGIFPYGV-KRWDZBQOSA-O
InChI=1S/C24H27N3O5S/c1-5-9-27(12-17(28)14-32-10-6-2)13-21-25-23(29)22-18(15-33-24(22)26-21)16-7-8-19(30-3)20(11-16)31-4/h2,5,7-8,11,15,17,28H,1,9-10,12-14H2,3-4H3,(H,25,26,29)/p+1/t17-/m0/s1
InChI=1/C24H27N3O5S/c1-5-9-27(12-17(28)14-32-10-6-2)13-21-25-23(29)22-18(15-33-24(22)26-21)16-7-8-19(30-3)20(11-16)31-4/h2,5,7-8,11,15,17,28H,1,9-10,12-14H2,3-4H3,(H,25,26,29)/p+1/t17-/m0/s1/fC24H28N3O5S/h25,27H/q+1
COc1ccc(cc1OC)c2csc3c2c(=O)[nH]c(n3)C[NH+](CC=C)C[C@@H](COCC#C)O
C01[X(C24H28N3O5S1)]
177
C01
555
C=CC[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccc(c(c1)OC)OC)C[C@@H](COCC#C)O
C=CC[NH](CC1=N[C]2[C]([C](=CS2)[C]2[CH][CH][C]([C]([CH]2)OC)OC)C(=O)N1)C[C@@H](COCC#C)O
CO[C]1[CH][CH][C]([CH][C]1OC)C2=CS[C]3N=C(C[NH](CC=C)C[C@H](O)COCC#C)NC(=O)[C]23
InChIKey=ZCHQKRMCRFUXPB-KRWDZBQOSA-N
InChI=1S/C24H28N3O5S/c1-5-9-27(12-17(28)14-32-10-6-2)13-21-25-23(29)22-18(15-33-24(22)26-21)16-7-8-19(30-3)20(11-16)31-4/h2,5,7-8,11,15,17,27-28H,1,9-10,12-14H2,3-4H3,(H,25,26,29)/t17-/m0/s1
InChI=1/C24H28N3O5S/c1-5-9-27(12-17(28)14-32-10-6-2)13-21-25-23(29)22-18(15-33-24(22)26-21)16-7-8-19(30-3)20(11-16)31-4/h2,5,7-8,11,15,17,27-28H,1,9-10,12-14H2,3-4H3,(H,25,26,29)/t17-/m0/s1/f/h25H
3356.1685946486
-1859.9809083
1-A
29535.3313
124
431
555
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
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8.91737
18.0687 -6.1622 -0.4352
19.0956
|XX|YY|ZZ|XY|XZ|YZ|
-78.1112 -168.1475 -173.3990 -25.4027 0.6454 5.0862
|XX|YY|ZZ|XY|XZ|YZ|
61.7747 -28.2616 -33.5131 -25.4027 0.6454 5.0862
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
625.0365 -23.1151 10.4678 148.1031 11.4202 -100.0967 -17.4479 -16.6598 37.1632 -42.4996
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-27123.9937 -2638.6109 -1780.8700 1084.8419 573.9790 98.4213 42.9251 -57.4374 23.7609 -5146.1501 -4881.3933 -769.1902 291.5456 127.6769 -142.1568
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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|
10.2332 14.3599 21.1998 30.2582 34.8354 41.7384 48.2832 57.2820 65.1342 72.2238 77.3781 93.0089 102.4409 105.5623 112.9828 137.0320 143.2678 156.2299 166.9364 179.5656 183.5969 191.6762 207.4845 229.2714 254.4931 259.8427 271.6586 277.7786 284.7660 302.1513 312.4693 343.4132 351.2287 367.9700 384.6976 391.4385 404.7808 410.7182 435.8709 445.0862 473.7716 493.6596 506.0896 521.4934 533.9451 545.0191 549.4646 568.6818 594.5531 606.0590 637.3217 645.9798 650.8063 661.0747 675.9297 685.5824 722.9361 729.2007 749.4201 775.9859 785.4751 801.6963 813.7500 844.4408 860.6879 875.3451 880.6762 890.8830 912.3157 928.5214 951.3972 960.4802 992.7244 1003.0643 1010.6540 1024.3163 1038.6325 1047.4261 1054.6284 1078.0881 1081.4850 1114.9753 1120.5856 1135.1493 1138.9323 1147.5537 1157.2274 1160.8872 1162.6057 1170.0097 1191.1735 1205.4876 1250.7650 1252.2271 1275.9361 1286.2068 1288.5697 1293.9155 1294.1692 1300.1642 1312.8388 1323.9827 1329.0283 1336.6897 1346.1133 1357.4433 1388.2244 1389.8452 1402.6500 1403.9494 1416.3066 1437.1472 1440.9283 1450.7039 1454.8126 1466.5460 1470.3035 1500.0850 1515.5502 1524.8860 1550.8226 1554.1997 1584.1230 1592.6970 1595.7582 1605.5540 1615.1558 1622.8055 1630.9822 1632.9573 1637.4827 1648.1024 1650.2980 1651.5580 1651.7289 1655.7341 1657.5405 1658.4353 1659.0309 1673.9047 1678.0075 1708.7654 1738.4636 1788.5904 1809.0009 1847.9114 1872.2148 2009.1775 2431.3526 3184.9959 3203.1047 3209.3891 3210.5991 3223.8525 3249.0837 3250.0599 3263.4547 3271.2316 3272.7123 3281.8339 3293.2966 3331.6890 3335.4779 3337.8253 3342.1352 3346.2745 3352.6815 3363.0193 3390.8476 3406.6651 3414.1193 3434.2754 3447.3935 3568.6725 3658.8651 3827.6553 4057.7917
6.7349 5.7533 4.8338 4.6040 4.8863 6.0132 4.8561 4.0848 4.0301 3.2755 3.5058 3.8999 3.1504 3.2022 5.8179 5.5702 4.8140 5.4605 3.9228 3.9522 3.6728 3.6873 3.6363 3.4004 4.7206 2.1918 2.7149 2.3278 1.7050 2.2969 2.4647 4.4869 5.5951 3.8027 2.9432 4.0305 5.0129 3.9280 3.4485 4.9690 4.2355 1.3990 2.1341 3.2369 3.9448 3.1381 2.5846 4.4145 4.8062 4.6352 5.3860 2.7215 2.4293 4.9015 5.2633 4.2349 2.4172 3.6998 3.5275 2.7933 5.1270 4.4096 1.2798 4.8147 1.3084 9.1571 6.2448 3.3577 1.3881 1.6286 3.0091 2.7515 1.5561 2.2562 1.7348 2.7558 2.2722 3.3971 1.3716 2.2818 3.9735 3.1504 1.2066 1.7962 2.5598 1.3939 2.8509 5.6103 4.4446 2.6147 6.2125 3.2287 2.1779 2.1858 2.1204 3.4710 2.2696 1.2675 1.2678 4.8012 2.8792 1.6330 1.2983 1.4460 1.6181 1.9131 1.1022 1.1546 1.3584 2.2578 3.0603 1.1840 1.5298 1.3293 1.2585 1.2274 3.7674 1.2781 1.3741 4.2026 1.3382 1.3088 3.0447 1.3857 1.2530 1.5098 3.4691 1.5216 1.2297 1.1721 1.3077 1.2000 1.1599 1.0480 1.0479 1.0942 1.1163 1.0538 1.0600 1.1005 3.0042 3.1842 6.7473 6.2803 5.6420 8.5616 4.0313 10.0631 5.6245 1.0558 1.0353 1.0347 1.0566 1.1051 1.1072 1.0907 1.1072 1.0637 1.1076 1.0620 1.0648 1.1030 1.1007 1.1016 1.0695 1.1080 1.0935 1.1027 1.0906 1.0909 1.0942 1.1172 1.0954 1.0770 1.1745 1.0798 1.0664
0.0004 0.0007 0.0013 0.0025 0.0035 0.0062 0.0067 0.0079 0.0101 0.0101 0.0124 0.0199 0.0195 0.0210 0.0438 0.0616 0.0582 0.0785 0.0644 0.0751 0.0729 0.0798 0.0922 0.1053 0.1801 0.0872 0.1180 0.1058 0.0815 0.1236 0.1418 0.3118 0.4067 0.3034 0.2566 0.3639 0.4839 0.3904 0.3860 0.5800 0.5601 0.2009 0.3220 0.5187 0.6626 0.5492 0.4598 0.8411 1.0010 1.0031 1.2889 0.6691 0.6062 1.2621 1.4168 1.1728 0.7443 1.1591 1.1673 0.9910 1.8637 1.6698 0.4993 2.0228 0.5711 4.1340 2.8536 1.5701 0.6807 0.8272 1.6048 1.4955 0.9035 1.3375 1.0440 1.7036 1.4442 2.1958 0.8989 1.5625 2.7382 2.3075 0.8927 1.3637 1.9563 1.0815 2.2494 4.4547 3.5396 2.1089 5.1936 2.7644 2.0075 2.0194 2.0339 3.3832 2.2203 1.2503 1.2510 4.7819 2.9238 1.6865 1.3512 1.5222 1.7275 2.0770 1.2515 1.3140 1.5746 2.6221 3.6169 1.4408 1.8714 1.6483 1.5693 1.5553 4.7985 1.6945 1.8596 5.7576 1.8963 1.8627 4.5016 2.0710 1.8800 2.2931 5.3320 2.3609 1.9274 1.8414 2.0660 1.9204 1.8612 1.6841 1.6844 1.7673 1.8071 1.7077 1.7189 1.8168 4.9839 5.4779 12.0147 11.8374 10.8783 17.2253 8.3254 23.9341 19.5897 6.3106 6.2586 6.2795 6.4172 6.7673 6.8862 6.7882 6.9478 6.7067 6.9897 6.7393 6.8040 7.2137 7.2149 7.2308 7.0385 7.3102 7.2417 7.3481 7.3880 7.4594 7.5144 7.7637 7.6700 8.0809 9.2639 9.3209 10.3459
0.1732 0.2574 0.7735 0.2272 0.3509 1.5967 0.6320 0.3253 3.7732 8.7509 2.1865 0.7460 0.3902 0.6113 6.5045 4.4602 6.4249 1.8051 0.5378 5.9401 1.5939 5.2551 2.4540 4.0446 1.5929 0.3792 0.2096 1.0345 0.5647 3.4886 3.5679 1.5463 2.3782 2.4400 7.1436 3.8340 0.6859 6.6990 8.7329 4.4525 0.4457 82.3522 63.3401 0.8883 13.6554 14.0917 10.5216 7.2187 5.1213 9.5300 18.0562 19.2585 37.6444 22.9003 28.5325 5.8919 0.9610 5.2774 5.2213 45.1839 3.0048 0.9188 49.2905 35.9073 39.1668 31.3138 15.9144 32.6166 47.4778 28.9039 12.2910 32.3633 15.6433 20.7122 6.6920 12.7167 17.7306 9.3978 3.3904 1.8065 21.2513 38.5764 22.2912 19.0333 57.0982 32.9900 114.1577 31.8908 37.6906 10.5664 19.3786 139.3875 4.7191 36.5504 14.9542 123.6439 65.2977 1.0953 5.0444 270.6654 34.8110 66.0024 20.1098 10.6506 19.8117 31.2409 7.2205 26.2153 92.3339 182.4310 120.3644 62.2300 24.7689 4.4118 11.8206 17.8759 345.1913 168.5855 5.2560 29.4681 27.5300 57.8152 101.5128 6.0493 18.9352 150.0865 70.4814 3.0233 69.4317 5.4003 2.9570 46.0024 8.6493 0.1584 11.0937 5.2299 3.7317 31.5233 40.4509 1.1051 75.9576 427.5664 23.4598 37.4808 44.5637 322.5340 4.0354 721.8809 14.9899 24.0769 52.8603 46.4442 37.3325 16.9211 14.0263 64.8523 54.3658 2.0850 53.7513 8.9364 3.4766 1.4106 33.8142 43.0686 5.7688 8.5232 1.3781 4.4654 15.0852 8.6145 9.0341 3.3427 4.8785 185.4359 61.7643 105.2737 182.5661
0.7341 1.3846 2.8650 1.4913 1.6029 3.0966 1.3846 1.1372 1.9330 0.1590 1.0851 2.0244 0.5064 8.1701 0.8934 1.2307 3.1971 0.7231 3.1310 0.3971 0.3652 2.4722 1.3692 1.2744 0.5183 1.3165 1.9956 1.2791 1.7550 0.8474 1.6911 1.0956 1.7989 2.1069 11.9565 3.5429 3.3771 4.5901 2.7844 3.5172 3.2063 2.2785 2.9060 1.8567 1.7787 1.4146 3.1177 5.7779 1.8056 5.2454 3.3762 1.1632 2.8211 3.5967 4.8618 0.6370 1.3349 2.0473 3.5117 1.5725 5.0404 0.8282 2.6504 27.3331 4.1021 4.3980 7.1040 10.9984 2.9703 1.0932 1.1050 3.4658 3.0137 1.6535 2.3277 6.6271 2.3838 2.5293 3.2139 1.6314 0.5608 6.4134 4.1305 3.3139 10.1672 2.0351 16.9213 6.0046 3.7838 9.3189 5.5995 2.9276 6.5359 27.5414 6.9952 6.1887 4.0121 7.2255 1.2541 6.7792 10.0199 4.2212 3.6215 6.7712 32.9959 19.3380 24.4397 5.0789 1.2109 2.4212 7.7457 8.8221 5.6926 17.3292 30.6498 17.6092 65.1897 10.8154 4.1718 33.2022 13.2449 6.3655 29.0177 16.5300 44.2742 95.1682 367.9852 4.2567 7.4217 2.2765 4.0147 1.4544 20.7377 22.8384 26.2186 2.2428 7.8553 22.0743 9.2493 20.1665 177.0035 35.9783 31.7451 14.4039 303.3232 170.0384 43.4857 29.0017 126.6565 37.4965 72.1806 119.3497 121.5274 52.6151 57.8452 28.7902 37.1728 28.7372 45.1517 134.8424 130.4013 43.2923 134.8317 170.0156 22.3090 33.6100 136.6479 18.7179 45.4344 21.3796 121.7632 83.9193 80.1325 39.8371 30.1973 59.9270 61.7079
0.7497 0.7483 0.7287 0.7189 0.7447 0.7500 0.7181 0.7477 0.7467 0.5205 0.7491 0.7395 0.7212 0.7494 0.7106 0.7283 0.5979 0.4288 0.5568 0.5681 0.4917 0.4849 0.4024 0.3515 0.4654 0.7367 0.7480 0.6948 0.5715 0.7499 0.7161 0.7314 0.6515 0.4297 0.7438 0.6351 0.7293 0.0628 0.2597 0.2178 0.5040 0.5719 0.3562 0.5356 0.6940 0.3728 0.5242 0.4914 0.7135 0.5878 0.2303 0.6295 0.6810 0.7480 0.2715 0.3297 0.6746 0.4953 0.3558 0.7497 0.5565 0.7465 0.7488 0.0989 0.6649 0.5129 0.6489 0.2607 0.7223 0.7222 0.6774 0.0560 0.2325 0.7492 0.6274 0.5198 0.7394 0.2318 0.7500 0.4633 0.3740 0.6445 0.2702 0.4538 0.3335 0.7499 0.5707 0.4462 0.7239 0.4227 0.6606 0.2422 0.1758 0.1285 0.6287 0.4357 0.4098 0.7498 0.7498 0.4978 0.4446 0.1687 0.0287 0.2093 0.3491 0.2693 0.7496 0.5569 0.2352 0.2865 0.7250 0.7223 0.7411 0.6237 0.3854 0.6075 0.2420 0.3222 0.7380 0.7343 0.4156 0.3811 0.4879 0.6690 0.3103 0.3422 0.2370 0.2734 0.6610 0.3350 0.4221 0.2688 0.6371 0.7500 0.7496 0.6731 0.6393 0.6304 0.2843 0.7217 0.2361 0.7102 0.7308 0.5074 0.4331 0.2484 0.1909 0.3528 0.2956 0.0826 0.0358 0.0262 0.0380 0.7003 0.7433 0.1280 0.7460 0.2124 0.7494 0.0624 0.1289 0.7097 0.4696 0.4598 0.1964 0.7430 0.2411 0.3017 0.6287 0.2875 0.1948 0.5621 0.3511 0.1705 0.2217 0.2885 0.2719
0.8569 0.8560 0.8431 0.8365 0.8537 0.8571 0.8359 0.8556 0.8550 0.6846 0.8566 0.8502 0.8380 0.8568 0.8308 0.8428 0.7484 0.6002 0.7153 0.7246 0.6592 0.6531 0.5738 0.5202 0.6352 0.8484 0.8558 0.8199 0.7273 0.8571 0.8346 0.8449 0.7890 0.6011 0.8531 0.7768 0.8434 0.1182 0.4123 0.3577 0.6703 0.7276 0.5253 0.6976 0.8194 0.5431 0.6879 0.6590 0.8328 0.7404 0.3744 0.7726 0.8102 0.8559 0.4270 0.4959 0.8057 0.6625 0.5249 0.8569 0.7151 0.8548 0.8564 0.1801 0.7987 0.6781 0.7870 0.4136 0.8388 0.8387 0.8077 0.1060 0.3772 0.8566 0.7711 0.6841 0.8502 0.3763 0.8571 0.6332 0.5444 0.7838 0.4254 0.6243 0.5002 0.8571 0.7267 0.6171 0.8398 0.5943 0.7956 0.3899 0.2991 0.2278 0.7720 0.6070 0.5813 0.8570 0.8570 0.6647 0.6155 0.2887 0.0558 0.3462 0.5175 0.4243 0.8569 0.7154 0.3808 0.4454 0.8406 0.8388 0.8513 0.7683 0.5564 0.7558 0.3896 0.4874 0.8492 0.8468 0.5872 0.5519 0.6558 0.8017 0.4736 0.5099 0.3832 0.4294 0.7959 0.5019 0.5936 0.4237 0.7783 0.8571 0.8569 0.8046 0.7800 0.7733 0.4427 0.8383 0.3820 0.8305 0.8445 0.6732 0.6044 0.3980 0.3206 0.5216 0.4564 0.1527 0.0691 0.0510 0.0733 0.8237 0.8528 0.2269 0.8545 0.3504 0.8567 0.1175 0.2283 0.8302 0.6391 0.6300 0.3283 0.8525 0.3885 0.4635 0.7720 0.4466 0.3261 0.7197 0.5197 0.2914 0.3629 0.4478 0.4276
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
6 8 6 6 6 6 6 6 8 6 6 6 16 6 6 6 8 7 1 6 7 6 7 1 6 6 6 6 6 1 6 8 6 6 6 8 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 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 14.00307 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
6262.4771 49971.4088 51721.6296
0.99999 -0.00363 0.00025 0.00363 0.99999 0.00227 -0.00026 -0.00227 1.00000
1
0.01383 0.00173 0.00167
0.28818 0.03612 0.03489
14.72 20.66 30.50 43.53 50.12 60.05 69.47 82.42 93.71 103.91 111.33 133.82 147.39 151.88 162.56 197.16 206.13 224.78 240.18 258.35 264.15 275.78 298.52 329.87 366.16 373.86 390.86 399.66 409.71 434.73 449.57 494.09 505.34 529.43 553.49 563.19 582.39 590.93 627.12 640.38 681.65 710.27 728.15 750.31 768.23 784.16 790.56 818.21 855.43 871.98 916.96 929.42 936.37 951.14 972.51 986.40 1040.14 1049.16 1078.25 1116.47 1130.12 1153.46 1170.80 1214.96 1238.34 1259.43 1267.10 1281.78 1312.62 1335.94 1368.85 1381.92 1428.31 1443.19 1454.11 1473.76 1494.36 1507.01 1517.38 1551.13 1556.02 1604.20 1612.27 1633.23 1638.67 1651.07 1664.99 1670.26 1672.73 1683.38 1713.83 1734.43 1799.57 1801.68 1835.79 1850.56 1853.96 1861.66 1862.02 1870.65 1888.88 1904.92 1912.18 1923.20 1936.76 1953.06 1997.35 1999.68 2018.10 2019.97 2037.75 2067.73 2073.17 2087.24 2093.15 2110.03 2115.44 2158.29 2180.54 2193.97 2231.29 2236.15 2279.20 2291.54 2295.94 2310.03 2323.85 2334.86 2346.62 2349.46 2355.97 2371.25 2374.41 2376.22 2376.47 2382.23 2384.83 2386.12 2386.98 2408.38 2414.28 2458.53 2501.26 2573.38 2602.75 2658.73 2693.70 2890.76 3498.17 4582.50 4608.55 4617.60 4619.34 4638.40 4674.71 4676.11 4695.38 4706.57 4708.70 4721.83 4738.32 4793.56 4799.01 4802.39 4808.59 4814.54 4823.76 4838.63 4878.67 4901.43 4912.16 4941.16 4960.03 5134.52 5264.29 5507.14 5838.26
0.536053
0.567220
0.568164
0.468369
-1859.444856
-1859.413689
-1859.412745
-1859.512540
3.347141D-04
MUNgauss
RevisionA2.0
retrievium
16-Dec-2020
DUDE COc1ccc(cc1OC)c2csc3c2c(=O)[nH]c(n3)C[NH+](CC=C)C[C@@H](COCC#C)O C35747332
RHF
6-31G(d)
(6D,10F)
C1
470.174968
|X|Y|Z|
38.095156 48.205930 160.499347
66.549965
15
|36.858105|
|13.604891|73.516695|
|8.036843|25.279684|36.858105|
|6.734983|14.045483|13.831493|36.858105|
|4.513044|9.234964|7.904515|13.671207|36.858105|
|3.788102|8.194643|6.814155|7.931668|13.862049|36.858105|
|3.990080|9.428068|7.916522|6.905946|7.962227|13.573649|36.858105|
|5.245193|14.538787|13.503275|7.923234|6.852616|7.870638|13.852348|36.858105|
|4.796973|13.160061|8.171822|5.300199|4.622858|5.177125|7.903243|14.180387|73.516695|
|3.551398|8.533133|5.245196|3.990165|3.797519|4.503382|6.737880|8.030104|24.229387|36.858105|
|2.932667|6.028430|4.448972|5.039971|7.609552|12.805953|7.645599|5.058635|6.909176|3.702503|36.858105|
|2.586718|5.296523|3.734253|3.995965|5.312204|7.658300|6.210122|4.348213|6.346094|3.579071|14.129806|36.858105|
|2.116900|4.195308|2.818659|3.023226|3.807560|4.733048|4.049208|3.146187|4.848665|2.784781|7.342312|11.000269|388.023441|
|2.194443|4.293583|2.907826|3.234219|4.214985|5.043221|4.015841|3.146750|4.749994|2.651209|8.118421|7.790685|78.982684|36.858105|
|2.576120|5.095972|3.580886|4.125058|5.826626|7.233766|5.108339|3.850580|5.550343|3.003328|13.120097|8.290665|52.717662|13.940474|36.858105|
|2.589321|4.994210|3.440661|4.054854|5.463099|5.809179|4.328433|3.523082|5.138913|2.725716|7.236675|5.124896|34.315870|7.866134|13.048714|36.858105|
|2.903248|5.543632|3.833836|4.651384|6.103451|5.858859|4.426787|3.768810|5.429282|2.795980|6.050601|4.309132|27.262442|5.351463|7.936263|16.036963|73.516695|
|2.187463|4.142081|2.742998|3.135346|3.916375|4.096254|3.315190|2.802841|4.261008|2.306265|5.027227|4.117023|31.240800|7.262831|8.012538|13.476960|15.123701|53.358707|
|2.134438|3.984739|2.595357|2.960812|3.566738|3.596777|2.988558|2.606011|4.006196|2.155194|4.122574|3.426460|25.390122|5.258882|5.819525|9.356979|14.164460|25.941640|0.500000|
|1.951099|3.702327|2.422950|2.707959|3.326717|3.580763|2.985544|2.517061|3.898895|2.153805|4.582693|4.114723|35.287758|8.512679|6.983477|7.795604|9.708203|19.256753|0.257699|36.858105|
|1.940336|3.725401|2.453487|2.711666|3.367952|3.777228|3.156584|2.601334|4.031872|2.257455|5.183526|5.016729|50.151187|13.837896|7.790424|6.646510|8.372141|11.211098|0.164993|15.011808|53.358707|
|1.712808|3.205342|2.047889|2.258916|2.663335|2.794135|2.418782|2.105972|3.335351|1.850484|3.360471|3.132248|26.591605|5.226171|4.493256|5.026500|7.243398|10.616386|0.202968|12.589618|10.831059|36.858105|
|1.561019|2.932537|1.858965|2.015439|2.347429|2.503818|2.219239|1.934771|3.108233|1.750451|3.024647|2.971574|26.599737|4.735440|3.826853|3.893371|5.731829|7.028472|0.131280|7.762883|9.783925|12.806704|53.358707|
|1.602994|3.026122|1.930615|2.096381|2.469016|2.664585|2.344693|2.021154|3.232504|1.824834|3.305872|3.334102|31.648781|5.564198|4.188583|4.017314|5.787386|6.942916|0.123299|7.958508|12.293513|9.449341|25.490700|0.500000|
|1.505991|2.851935|1.798509|1.912503|2.200087|2.389905|2.176940|1.899757|3.093704|1.769234|2.855743|2.837688|25.134124|4.248274|3.502489|3.515801|5.284696|6.006729|0.113680|5.963969|7.949066|7.621833|17.071001|0.261092|36.858105|
|1.412089|2.654668|1.653776|1.748958|1.973964|2.110054|1.947969|1.732846|2.849972|1.626299|2.432446|2.377400|19.920860|3.305887|2.910787|3.041730|4.771075|5.131343|0.103389|4.574736|5.700010|6.026731|10.251112|0.158247|12.698178|36.858105|
|1.291482|2.422390|1.494758|1.566681|1.745238|1.860692|1.742902|1.566794|2.606002|1.495248|2.113332|2.093749|17.367461|2.753023|2.450504|2.519999|4.031650|4.071246|0.082292|3.499176|4.536080|4.314744|7.249690|0.122864|7.685944|14.438420|36.858105|
|1.421537|2.641020|1.653040|1.790142|2.047764|2.140164|1.914706|1.700840|2.755201|1.546103|2.508792|2.482756|21.542205|3.586771|3.036726|3.107722|4.774464|5.329898|0.104655|5.128340|6.565225|7.670565|17.299945|0.260353|7.499879|6.274577|5.114591|36.858105|
|1.322388|2.462887|1.533025|1.641787|1.862275|1.962484|1.782678|1.588100|2.597616|1.470934|2.293480|2.338093|20.590225|3.193686|2.678144|2.636925|4.092080|4.269500|0.082633|3.966410|5.539254|4.999810|10.448115|0.205313|6.280509|5.239018|4.876571|12.504367|36.858105|
|1.274087|2.379094|1.474985|1.565441|1.763250|1.869172|1.719450|1.536218|2.531656|1.443226|2.168158|2.214009|19.305464|2.955683|2.505751|2.470857|3.867852|3.960765|0.077209|3.605942|5.019550|4.467031|9.068751|0.170842|6.690071|5.964816|6.067416|8.832074|17.565906|0.500000|
|1.229671|2.271205|1.401744|1.501468|1.683235|1.748508|1.594841|1.438982|2.363936|1.332575|2.003442|2.039924|17.429226|2.645110|2.288014|2.267195|3.595583|3.583847|0.070604|3.162792|4.358741|3.840876|6.780206|0.135351|4.219836|3.875796|3.800257|7.546149|12.518677|0.249620|36.858105|
|1.167254|2.161046|1.328730|1.411549|1.573276|1.644025|1.515913|1.370938|2.267971|1.286657|1.876917|1.942539|16.619706|2.426325|2.098628|2.041472|3.253877|3.142780|0.061447|2.733075|3.877455|3.146836|5.439269|0.113205|3.649560|3.339264|3.401010|5.169351|8.250270|0.207918|13.700739|73.516695|
|1.093037|2.012606|1.229278|1.304040|1.440195|1.492053|1.381816|1.261258|2.094842|1.185322|1.679611|1.734969|14.508596|2.097801|1.851177|1.807971|2.921168|2.741772|0.054078|2.320501|3.263298|2.621027|4.273987|0.088562|2.886583|2.719157|2.787637|3.911681|5.245800|0.136145|8.064581|24.065028|36.858105|
|1.043525|1.925715|1.172278|1.234615|1.356685|1.412216|1.320141|1.207905|2.018742|1.148419|1.583247|1.652967|13.772765|1.942078|1.718265|1.659439|2.691357|2.474697|0.048589|2.074544|2.959024|2.278648|3.673387|0.077200|2.567742|2.412702|2.504579|3.163179|4.116276|0.112324|5.257041|14.463863|13.004414|36.858105|
|1.002799|1.852543|1.124171|1.177585|1.288037|1.343864|1.265337|1.161157|1.950353|1.113503|1.499332|1.574748|13.033366|1.809188|1.608631|1.544508|2.515385|2.276415|0.044630|1.890999|2.713487|2.040996|3.247250|0.068591|2.313561|2.177554|2.271532|2.700892|3.400569|0.094642|4.019532|9.973843|7.189368|16.075310|36.858105|
|1.385096|2.596284|1.627257|1.742991|1.997259|2.131301|1.927939|1.698270|2.767220|1.572886|2.544200|2.662376|24.580490|3.676705|2.957195|2.794409|4.261755|4.422502|0.082767|4.204231|6.391559|4.811666|9.865099|0.244445|5.922347|4.451657|4.054997|8.187607|13.632205|0.258695|7.922831|12.545375|4.755918|4.024887|3.428221|73.516695|
|17.560964|16.439121|7.057106|6.736633|4.581362|3.742120|3.800596|4.755538|7.532272|3.244131|2.924410|2.529242|14.915260|2.225388|2.636471|2.730296|5.586744|3.136322|0.063201|2.024751|2.701044|1.780989|2.185833|0.045523|1.545407|1.456646|1.327488|1.461717|1.349098|0.036087|1.253649|2.104130|1.107165|1.052418|1.008311|2.496929|0.500000|
|17.656697|17.019377|5.899895|4.911302|3.618090|3.182384|3.417915|4.413488|7.787029|3.350621|2.551128|2.298407|13.611637|1.966900|2.266926|2.275734|4.481952|2.666814|0.053334|1.766041|2.392783|1.568427|1.960507|0.040982|1.397992|1.318625|1.213760|1.319024|1.233408|0.033132|1.151157|1.949800|1.030452|0.986977|0.951039|2.290170|0.299902|0.500000|
|17.560187|16.437312|7.045716|6.728165|4.574097|3.735905|3.793627|4.745725|7.514133|3.237171|2.928501|2.608402|15.186084|2.197589|2.563872|2.550268|5.019102|2.942852|0.058356|1.941370|2.641366|1.705023|2.119841|0.044627|1.489984|1.390913|1.272490|1.425180|1.328479|0.035398|1.240569|2.094926|1.106302|1.056180|1.014892|2.482143|0.298720|0.299968|0.500000|
|7.498689|12.571463|8.944601|17.769290|8.948599|5.665982|4.973313|5.631246|7.595915|3.329005|4.114457|3.372708|19.067396|2.892988|3.588650|3.660381|7.556245|3.984514|0.078357|2.528131|3.396948|2.150323|2.603006|0.054925|1.801396|1.661987|1.493680|1.720981|1.575005|0.041620|1.453621|2.424070|1.266988|1.197053|1.140737|2.951338|0.225079|0.146413|0.225303|0.500000|
|3.923561|7.466654|5.651984|8.941294|17.750841|8.935044|5.644033|4.944235|6.521440|3.136564|6.973934|4.967144|27.146377|4.429951|6.136383|6.083710|12.104159|5.911875|0.109944|3.621515|4.900036|2.882155|3.396317|0.072928|2.283971|2.043401|1.795192|2.185505|1.964802|0.051163|1.780997|2.933690|1.510509|1.412345|1.333780|3.739250|0.113511|0.089231|0.113372|0.217828|0.500000|
|3.331220|7.607947|5.633308|4.973191|5.673215|8.907020|17.767594|8.968719|12.617151|7.529397|7.136704|6.605392|30.795162|4.084009|4.914396|4.035882|7.037796|4.356853|0.079579|2.967436|4.361632|2.412506|3.067399|0.066423|2.251059|2.002726|1.798576|1.931521|1.815651|0.048982|1.613579|2.743863|1.401315|1.345448|1.293498|3.511002|0.088317|0.082171|0.088097|0.107940|0.124322|0.500000|
|3.240684|7.523713|4.747839|3.796635|3.747378|4.568937|6.730210|7.040439|16.442261|17.551897|3.868107|3.683594|20.679408|2.814149|3.196909|2.918295|5.308493|3.359162|0.063988|2.297379|3.266143|1.965577|2.525140|0.053508|1.896121|1.744834|1.598821|1.623275|1.538472|0.042109|1.383252|2.368352|1.221000|1.180587|1.142610|2.916999|0.085134|0.084455|0.081715|0.088155|0.086761|0.226433|0.500000|
|3.238514|7.524347|4.748014|3.795100|3.745159|4.567340|6.733298|7.044995|16.442058|17.550125|3.885778|3.953476|21.463763|2.762256|3.073781|2.703234|4.816239|3.126240|0.058993|2.179162|3.165313|1.865791|2.426481|0.052108|1.797986|1.636223|1.506405|1.574412|1.508949|0.041051|1.366319|2.356408|1.220336|1.186454|1.152788|2.895494|0.081814|0.084399|0.084887|0.088121|0.086703|0.225588|0.298734|0.500000|
|3.349774|7.788588|4.412837|3.417237|3.188847|3.611177|4.912287|5.894143|17.028323|17.654537|3.060855|2.988331|17.201601|2.308359|2.569356|2.374566|4.344920|2.791165|0.053785|1.925896|2.730752|1.681591|2.176681|0.046094|1.621909|1.505049|1.394991|1.425816|1.362651|0.037263|1.242002|2.139222|1.113804|1.082651|1.052884|2.577241|0.084517|0.091068|0.084349|0.082092|0.075138|0.146833|0.299986|0.300028|0.500000|
|2.619474|5.432045|3.788007|3.890676|4.865706|6.778281|6.313215|4.531402|6.769079|3.890900|8.810789|17.795210|55.461642|5.464024|5.712148|4.039734|6.377368|4.559342|0.080090|3.346715|5.387955|2.671391|3.508164|0.079600|2.490915|2.123551|1.902765|2.207422|2.114744|0.055981|1.872662|3.210209|1.629401|1.568614|1.506704|4.266927|0.069705|0.065099|0.073778|0.091051|0.122323|0.193871|0.107671|0.125353|0.089764|0.500000|
|1.680842|3.140115|1.991157|2.177543|2.525984|2.639464|2.323618|2.045838|3.265560|1.814058|3.082196|2.838822|23.189291|4.398081|4.014488|4.684333|7.082898|9.661890|0.209034|8.824758|8.139630|17.643428|12.285918|0.183977|7.360431|6.933183|4.728665|6.377348|4.373388|0.114762|3.459314|5.104338|2.425141|2.123468|1.913500|7.168969|0.048831|0.042926|0.046120|0.057738|0.075046|0.064448|0.053885|0.050331|0.046007|0.068111|0.500000|
|1.689891|3.125873|1.986800|2.215244|2.595935|2.651729|2.280475|2.010934|3.179694|1.746874|3.124608|2.903357|24.067094|4.562173|4.073045|4.614582|6.891964|9.245660|0.188810|8.954009|8.622996|17.610143|12.327638|0.208307|5.614331|4.845595|3.733940|7.631482|4.849610|0.115760|3.969653|5.635297|2.685959|2.298011|2.042567|8.118237|0.048941|0.042962|0.047045|0.059393|0.079469|0.062358|0.051035|0.048910|0.044269|0.069588|0.302676|0.500000|
|1.434809|2.721073|1.709243|1.804576|2.064482|2.253792|2.075159|1.814186|2.975898|1.714860|2.691506|2.754123|24.925342|3.930003|3.195604|3.092465|4.692261|5.024719|0.094408|4.832389|7.012093|5.648794|12.396285|0.237166|17.674263|8.874370|7.276009|6.824467|7.056650|0.227192|4.542999|7.311839|3.156240|2.846700|2.568731|12.565178|0.040632|0.037129|0.039544|0.047179|0.059177|0.060084|0.050825|0.048790|0.043816|0.068101|0.146060|0.126822|0.500000|
|1.615199|3.088159|1.964590|2.082609|2.419242|2.679696|2.440868|2.099488|3.404087|1.956513|3.257796|3.216054|28.632113|5.005064|4.073743|4.040663|5.944916|6.861868|0.125463|6.848960|9.354178|7.357303|12.453510|0.227265|17.629149|8.858891|5.971914|5.575386|4.786498|0.137073|3.474670|5.507399|2.526084|2.293939|2.100324|8.691481|0.046031|0.041510|0.044181|0.053903|0.069124|0.070757|0.058840|0.055175|0.049445|0.077214|0.200617|0.145576|0.303489|0.500000|
|1.454631|2.725186|1.696334|1.800665|2.026982|2.146465|1.974896|1.765768|2.896242|1.641132|2.443931|2.336246|19.039541|3.241014|2.949876|3.204003|5.098330|5.520492|0.115784|4.696842|5.503008|6.310325|8.912039|0.138388|8.596447|17.687318|9.197965|5.498441|4.345529|0.129435|3.414846|5.196211|2.450663|2.173859|1.970018|6.681520|0.041962|0.037690|0.039665|0.047698|0.058461|0.055942|0.049029|0.045497|0.042190|0.057812|0.232950|0.141622|0.171013|0.205683|0.500000|
|1.248199|2.345347|1.445458|1.509200|1.679467|1.798893|1.693275|1.521015|2.539337|1.464655|2.049929|2.065738|17.354706|2.668649|2.344597|2.355076|3.757083|3.728138|0.074125|3.227561|4.351122|3.840486|6.716664|0.120227|6.970133|9.064039|17.701966|4.870425|5.193057|0.194615|4.021338|6.680365|3.023765|2.757823|2.508806|7.774624|0.035455|0.032642|0.034249|0.039908|0.047840|0.048796|0.043360|0.041241|0.038017|0.052518|0.110974|0.093745|0.218504|0.151715|0.173714|0.500000|
|1.239004|2.314566|1.418620|1.482333|1.635324|1.730243|1.630694|1.480459|2.475083|1.417732|1.934172|1.902739|15.428426|2.434827|2.218446|2.309850|3.764427|3.687163|0.075953|3.057181|3.910700|3.707629|5.790380|0.100100|5.503185|9.118668|17.734213|4.218965|3.990844|0.132410|3.331750|5.347726|2.550354|2.305442|2.105804|5.953566|0.035459|0.032460|0.033837|0.039434|0.046643|0.046584|0.042089|0.039475|0.036934|0.048373|0.115471|0.091872|0.143417|0.129353|0.220234|0.289496|0.500000|
|1.371512|2.538132|1.578225|1.702914|1.926809|1.999861|1.804058|1.617852|2.634518|1.477024|2.300210|2.248909|18.920013|3.145183|2.759085|2.898399|4.554315|4.969133|0.101372|4.514810|5.536911|6.841576|12.289389|0.181231|6.844976|7.047085|5.816370|17.646999|8.754203|0.216621|6.542000|8.186933|3.642428|2.955507|2.537841|10.336213|0.039336|0.035467|0.038052|0.045683|0.056924|0.050457|0.043173|0.041509|0.038009|0.055938|0.182015|0.191060|0.165697|0.142210|0.178532|0.144731|0.136830|0.500000|
|1.454135|2.685494|1.682760|1.841469|2.112953|2.177672|1.925360|1.714728|2.760731|1.535915|2.546042|2.503284|21.490542|3.604820|3.086915|3.178929|4.895517|5.440481|0.107184|5.132033|6.493313|7.361518|12.490224|0.224741|5.554778|4.757373|3.990999|17.623713|8.889271|0.174243|7.132253|8.626465|3.860001|3.083967|2.626480|12.674411|0.041585|0.037371|0.040725|0.049495|0.063502|0.053402|0.044507|0.043473|0.039307|0.061776|0.161695|0.243837|0.141939|0.127403|0.123840|0.106023|0.095925|0.299780|0.500000|
|1.184263|2.179445|1.338567|1.431330|1.592985|1.645249|1.507180|1.369240|2.256765|1.270286|1.862460|1.875983|15.697005|2.405210|2.122783|2.140257|3.436727|3.391933|0.068064|2.928125|3.923765|3.616532|6.109994|0.116105|3.939030|3.881823|3.917554|6.767691|8.807073|0.216334|17.504350|16.475795|7.119936|4.748186|3.698679|10.126418|0.033643|0.030871|0.033110|0.038642|0.046766|0.042262|0.036672|0.035997|0.032999|0.047968|0.093883|0.104620|0.114253|0.090107|0.096586|0.113038|0.098179|0.189892|0.174838|0.500000|
|1.260045|2.318038|1.432425|1.545514|1.736707|1.788581|1.617736|1.461032|2.388424|1.337949|2.048237|2.079411|17.681566|2.694418|2.340573|2.321300|3.683045|3.658957|0.072032|3.208338|4.411729|3.842642|6.430659|0.131998|3.795922|3.434182|3.263869|6.943220|8.837457|0.174639|17.505547|16.536830|7.224165|4.805727|3.736736|12.612627|0.035696|0.032691|0.035473|0.041737|0.051485|0.045152|0.038404|0.038139|0.034591|0.052977|0.094068|0.115144|0.109878|0.089671|0.086785|0.093432|0.080735|0.162246|0.216766|0.299397|0.500000|
|1.054985|1.937095|1.178975|1.249414|1.373107|1.416635|1.315290|1.206317|2.008012|1.134716|1.582285|1.619899|13.367254|1.954502|1.745404|1.725581|2.809250|2.625000|0.052342|2.197565|3.036318|2.511977|4.030463|0.081378|2.754569|2.683951|2.796529|3.722813|4.747689|0.127822|7.197727|16.527240|17.548063|9.076833|5.985888|7.226919|0.029760|0.027678|0.029604|0.033817|0.039986|0.036983|0.032507|0.032316|0.029692|0.042270|0.065699|0.071789|0.082325|0.066787|0.067785|0.083560|0.072394|0.100640|0.101305|0.211849|0.175062|0.500000|
|1.110783|2.038557|1.245594|1.327787|1.467478|1.510706|1.391559|1.271713|2.105216|1.185486|1.698361|1.751823|14.586701|2.110980|1.869464|1.825788|2.953522|2.759432|0.054411|2.323885|3.265590|2.603789|4.151738|0.086965|2.722745|2.538661|2.542194|3.787965|4.796607|0.118216|7.270645|16.515462|17.543175|9.079393|5.989727|8.041320|0.031251|0.029048|0.031347|0.035956|0.042988|0.039002|0.033796|0.033929|0.030916|0.045719|0.066240|0.075530|0.081147|0.067020|0.064549|0.075035|0.064842|0.096688|0.108928|0.174561|0.218235|0.301067|0.500000|
|0.967172|1.787752|1.081641|1.128030|1.228612|1.283474|1.215754|1.119011|1.887693|1.080648|1.425012|1.502190|12.340107|1.694736|1.515010|1.449654|2.370300|2.117454|0.041499|1.744841|2.510522|1.860145|2.924953|0.061894|2.109191|1.990602|2.080363|2.378257|2.916734|0.081910|3.307833|7.708133|5.138177|8.493394|18.007830|5.300139|0.026951|0.025541|0.027186|0.030341|0.035192|0.034594|0.030752|0.031120|0.028463|0.040196|0.048686|0.051477|0.064888|0.053860|0.050269|0.063745|0.053918|0.062391|0.064224|0.085604|0.086366|0.126111|0.126176|0.500000|
|1.318672|2.469964|1.539792|1.639254|1.862567|1.986537|1.815367|1.608601|2.638634|1.505226|2.346004|2.486785|22.697258|3.247270|2.656700|2.489570|3.849081|3.835844|0.072261|3.511015|5.351430|3.879601|7.269820|0.172210|4.762782|3.802910|3.630192|6.012363|9.855854|0.222768|7.673660|14.978660|5.461855|4.775959|4.038169|35.566276|0.036997|0.034193|0.036985|0.043429|0.054179|0.051808|0.043440|0.043452|0.038702|0.063300|0.093377|0.103729|0.160092|0.113345|0.090117|0.111684|0.085044|0.130888|0.152419|0.151442|0.187966|0.123094|0.141004|0.096130|0.500000|
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