Version2.0
2019-11-28T03:55:43Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
29-Sep-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1c(sc2c1c(=O)n(c(n2)N3CC[NH+](CC3)CC(=O)N)CC(=O)Nc4cccc5c4cccc5)C C34748625
RHF
6-31G(d)
(6D,7F)
Cc1c(sc2c1c(=O)n(c(n2)N3CC[NH+](CC3)CC(=O)N)CC(=O)Nc4cccc5c4cccc5)C
C01[X(C26H29N6O3S1)]
189
C1
602
O=C(Nc1cccc2c1cccc2)Cn1c(nc2c(c1=O)c(C)c(s2)C)N1CC[NH+](CC1)CC(=O)N
O=C(Nc1cccc2c1cccc2)Cn1c(nc2c(c1=O)c(C)c(s2)C)N1CC[NH+](CC1)CC(=O)N
Cc1sc2N=C(N3CC[NH+](CC3)CC(N)=O)N(CC(=O)Nc4cccc5ccccc45)C(=O)c2c1C
InChIKey=QDUXARCKCYAUSW-UHFFFAOYSA-O
InChI=1S/C26H28N6O3S/c1-16-17(2)36-24-23(16)25(35)32(26(29-24)31-12-10-30(11-13-31)14-21(27)33)15-22(34)28-20-9-5-7-18-6-3-4-8-19(18)20/h3-9H,10-15H2,1-2H3,(H2,27,33)(H,28,34)/p+1
InChI=1/C26H28N6O3S/c1-16-17(2)36-24-23(16)25(35)32(26(29-24)31-12-10-30(11-13-31)14-21(27)33)15-22(34)28-20-9-5-7-18-6-3-4-8-19(18)20/h3-9H,10-15H2,1-2H3,(H2,27,33)(H,28,34)/p+1/fC26H29N6O3S/h28,30H,27H2/q+1
Cc1c(sc2c1c(=O)n(c(n2)N3CC[NH+](CC3)CC(=O)N)CC(=O)Nc4cccc5c4cccc5)C
C01[X(C26H29N6O3S1)]
189
C01
602
O=C(Nc1cccc2c1cccc2)Cn1c(nc2c(c1=O)c(C)c(s2)C)N1CC[NH+](CC1)CC(=O)N
O=C(CN1[C@@H](N[C@@H]2[C@@H](C1=O)C(=C(S2)C)C)N1CC[NH](CC1)CC(=O)N)NC1=CC=C[C@@H]2[C@@H]1C=CC=C2
CC1=C(C)[C@H]2[C@@H](N[C@@H](N3CC[NH](CC3)CC(N)=O)N(CC(=O)NC4=CC=C[C@H]5C=CC=C[C@H]45)C2=O)S1
InChIKey=IJPNAYCVBYTCCN-DWJFTVPBSA-N
InChI=1S/C26H35N6O3S/c1-16-17(2)36-24-23(16)25(35)32(26(29-24)31-12-10-30(11-13-31)14-21(27)33)15-22(34)28-20-9-5-7-18-6-3-4-8-19(18)20/h3-9,18-19,23-24,26,29-30H,10-15H2,1-2H3,(H2,27,33)(H,28,34)/t18-,19+,23+,24+,26+/m1/s1
InChI=1/C26H35N6O3S/c1-16-17(2)36-24-23(16)25(35)32(26(29-24)31-12-10-30(11-13-31)14-21(27)33)15-22(34)28-20-9-5-7-18-6-3-4-8-19(18)20/h3-9,18-19,23-24,26,29-30H,10-15H2,1-2H3,(H2,27,33)(H,28,34)/t18-,19+,23+,24+,26+/m1/s1/f/h28H,27H2
4004.2732552927
-1950.1332788
1-A
23606.8768
133
469
602
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9.86024
-13.4258 11.5915 -0.2332
17.7389
|XX|YY|ZZ|XY|XZ|YZ|
-117.9570 -146.1983 -187.3746 -46.9727 15.6213 -9.6185
|XX|YY|ZZ|XY|XZ|YZ|
32.5530 4.3116 -36.8646 -46.9727 15.6213 -9.6185
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-115.1827 169.9268 -17.1231 -348.8008 290.8558 -110.1166 -43.0042 85.7966 -145.0500 95.7091
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189
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6.0879 14.5617 23.3530 26.8256 32.1592 51.3502 58.8062 59.0378 62.4245 68.3521 80.4516 98.7339 113.5734 119.6951 123.4898 144.5879 158.6211 175.4620 186.9106 195.5616 211.9658 229.7771 252.1103 268.1433 282.6032 304.3974 319.5147 326.9483 341.7092 347.5011 363.9489 374.0045 383.2599 384.4867 424.8222 432.3099 439.1233 463.5161 465.6835 475.6987 493.3075 506.1656 517.7819 525.2055 527.5377 541.2171 548.7995 556.4508 565.7381 577.9110 602.9883 612.4345 629.1852 644.3650 663.7503 674.2206 686.7585 692.3256 702.9921 711.9070 719.3295 767.9825 791.2542 817.8999 828.3289 835.9854 844.9975 856.2574 868.3801 875.8444 887.1912 898.4630 903.4759 913.9025 934.6882 953.8521 968.1645 977.9193 997.4964 1028.7350 1034.6559 1057.9782 1076.8549 1080.0114 1080.5259 1090.2055 1092.2498 1095.5811 1116.9761 1119.0809 1128.5785 1136.6852 1141.0241 1152.2030 1172.7891 1175.3295 1178.0942 1192.5331 1202.2859 1204.3611 1217.6699 1219.7267 1221.7948 1274.9590 1277.9222 1292.9408 1294.7101 1300.8390 1311.7777 1326.4724 1343.2596 1356.9082 1380.1489 1381.0595 1394.7450 1414.2605 1423.5341 1436.7455 1450.9825 1465.3958 1469.7821 1482.2259 1503.7079 1513.3178 1523.7267 1532.1683 1543.4317 1544.8626 1557.1715 1564.1467 1567.9596 1581.1419 1584.7615 1600.5241 1602.6331 1605.4863 1624.3477 1624.5405 1627.6145 1628.5997 1630.2421 1630.3757 1632.5723 1633.6833 1636.3575 1641.3642 1653.0021 1658.3527 1681.2687 1702.4699 1712.3313 1771.1541 1786.1296 1799.1621 1805.2076 1809.3027 1841.5833 1938.3570 1949.5767 1966.0730 3214.3023 3225.2756 3233.8032 3234.5807 3265.5116 3268.8004 3278.5472 3283.3272 3292.6616 3300.5523 3313.9968 3331.8622 3332.0901 3335.8944 3339.3648 3350.7124 3356.0661 3361.3540 3366.1413 3370.5898 3370.8190 3385.4756 3387.7512 3396.4562 3400.8554 3614.8189 3816.0609 3854.1635 3943.6156
5.4198 6.2116 5.1780 5.3616 6.5516 5.4469 1.5797 1.9444 4.5075 5.0111 4.2696 5.6804 6.2016 5.0864 4.5094 1.0463 4.3892 5.5150 4.7223 4.5047 5.0823 4.0797 3.8860 3.7921 4.5832 5.2405 3.3049 3.2279 2.9166 2.6802 3.5936 4.2727 1.5130 2.5903 4.5355 4.1660 3.2483 2.9399 3.4234 2.3966 4.0045 4.3244 3.0400 3.0367 2.1445 2.2050 2.5398 6.7093 3.2216 4.4760 5.6546 3.3760 3.7810 4.4674 3.1059 5.6009 3.1624 2.6992 3.2679 5.4231 2.5789 5.1026 6.2522 4.1879 1.3798 7.4913 4.2674 5.3705 3.3474 2.8327 4.5853 1.8904 1.8767 2.9245 2.6969 3.5461 3.0208 1.8429 2.3512 2.7669 1.8102 2.9392 2.4820 2.8448 3.4996 2.2225 2.3835 1.5182 1.3810 2.8573 1.3433 2.2121 1.5936 1.3757 3.0323 3.6800 1.5055 2.4862 2.5144 2.1026 2.2376 1.9076 2.4924 1.6144 2.7878 1.2410 2.4136 2.0959 1.3740 1.5251 1.6821 2.0052 1.6432 2.2477 2.1569 1.9362 1.4249 2.5193 1.2905 2.4130 1.2773 8.0746 1.8003 1.5054 3.2865 1.5939 1.8082 1.3519 1.5119 1.3866 1.3312 1.2494 1.3908 1.9621 1.7799 2.0331 1.0848 1.0422 1.0951 1.1011 2.1780 1.0710 1.1029 1.1581 1.1117 1.3295 1.1176 1.1350 3.0457 8.4334 2.3069 8.5796 6.6185 8.3725 1.2625 4.9857 5.9086 9.6229 11.8478 8.6284 1.0402 1.0727 1.0716 1.0382 1.1033 1.0627 1.0654 1.0611 1.1025 1.0618 1.1023 1.1077 1.0976 1.0964 1.1002 1.1123 1.1066 1.0876 1.0890 1.1057 1.0905 1.0948 1.0954 1.0973 1.0967 1.0773 1.0481 1.0780 1.1067
0.0001 0.0008 0.0017 0.0023 0.0040 0.0085 0.0032 0.0040 0.0103 0.0138 0.0163 0.0326 0.0471 0.0429 0.0405 0.0129 0.0651 0.1000 0.0972 0.1015 0.1345 0.1269 0.1455 0.1606 0.2157 0.2861 0.1988 0.2033 0.2006 0.1907 0.2805 0.3521 0.1309 0.2256 0.4823 0.4587 0.3691 0.3721 0.4374 0.3195 0.5742 0.6528 0.4802 0.4935 0.3516 0.3805 0.4507 1.2240 0.6075 0.8808 1.2113 0.7461 0.8819 1.0929 0.8062 1.5001 0.8788 0.7623 0.9515 1.6194 0.7862 1.7731 2.3063 1.6506 0.5578 3.0846 1.7952 2.3199 1.4872 1.2803 2.1264 0.8991 0.9025 1.4391 1.3882 1.9009 1.6683 1.0384 1.3784 1.7252 1.1417 1.9384 1.6958 1.9550 2.4073 1.5563 1.6753 1.0737 1.0152 2.1083 1.0081 1.6840 1.2224 1.0760 2.4573 2.9951 1.2311 2.0832 2.1414 1.7969 1.9547 1.6721 2.1921 1.5462 2.6824 1.2223 2.3838 2.0897 1.3930 1.5810 1.7882 2.1752 1.8442 2.5259 2.4721 2.2817 1.7012 3.0640 1.6007 3.0529 1.6257 10.4521 2.3984 2.0312 4.4957 2.2046 2.5379 1.9010 2.1599 1.9988 1.9282 1.8403 2.0581 2.9614 2.6935 3.0875 1.6863 1.6205 1.7092 1.7207 3.4105 1.6773 1.7320 1.8212 1.7538 2.1103 1.7992 1.8390 5.0725 14.4016 3.9852 15.8572 12.4404 15.9678 2.4241 9.6161 11.8064 21.3021 26.5318 19.6508 6.3317 6.5746 6.6026 6.4001 6.9315 6.6904 6.7470 6.7398 7.0426 6.8147 7.1330 7.2452 7.1798 7.1888 7.2283 7.3577 7.3434 7.2402 7.2701 7.4010 7.3001 7.3934 7.4068 7.4582 7.4734 8.2942 8.9924 9.4345 10.1403
0.2219 1.5919 3.0038 2.1988 0.9766 4.6050 3.7061 8.5022 2.0446 5.8634 2.4670 6.4552 0.6791 6.1030 3.2686 0.1823 2.6538 0.4210 6.1629 0.0812 11.0439 0.4646 14.6365 4.7090 4.6301 4.7131 0.5886 9.4852 5.7530 0.5525 5.8463 10.8961 184.1428 58.9404 4.5591 40.8800 9.7617 20.0797 2.4662 22.5027 12.2083 6.0915 8.6070 6.7227 55.5970 7.7437 38.6433 0.3055 17.0295 14.7396 30.9047 8.9688 12.2660 1.2881 16.5164 2.2361 13.7197 2.8948 3.9739 7.8646 15.5215 7.6605 15.0151 4.0591 1.8883 10.6705 11.0514 3.2660 21.2668 36.2703 9.2491 30.4493 29.6836 23.6716 16.6671 11.8965 21.9703 1.4066 8.1714 56.6983 1.3288 32.2030 30.2721 14.6101 7.0081 34.3480 29.0352 2.3972 1.8515 8.8816 0.2140 0.5469 15.9410 0.0125 13.2105 5.5023 0.2053 5.0951 17.1319 4.2325 13.5402 4.3262 22.4722 7.5538 60.3393 0.5397 7.6877 3.8988 2.8780 58.2342 171.8864 30.3243 48.5733 50.3214 74.2251 4.3693 26.9265 45.0525 29.0490 16.9251 21.4561 0.1632 61.6372 68.5889 40.1222 228.1110 25.6643 9.1173 21.2389 68.1599 2.6558 10.8413 12.5019 162.5636 5.9401 11.2954 8.9121 1.2128 14.6311 9.4856 0.4094 14.6276 9.2028 40.9756 9.6965 3.0631 16.3873 53.7791 38.7047 199.7609 559.2369 515.8031 5.6271 155.3459 140.9413 28.0820 2.0849 169.8460 936.7563 396.4716 36.4618 8.8515 56.4517 12.6987 16.9620 1.9164 17.4669 1.4423 13.3446 14.6051 12.0781 0.7487 29.7392 3.0267 68.6016 3.9119 2.8843 0.1430 2.0498 1.0574 6.6478 11.7808 49.7807 25.0350 7.4994 119.3044 153.9101 55.3015 98.8783
8.1816 1.2306 0.4174 3.0181 4.9119 4.4716 0.1357 0.5136 0.9516 2.2708 3.6931 0.5898 0.5023 2.9356 0.6342 0.3643 0.6749 0.5872 0.3642 0.0968 0.3433 0.2130 0.8345 0.4456 1.4054 1.3993 1.4479 0.4915 0.6146 0.7565 0.8238 1.5886 0.5733 2.6916 4.2382 0.2554 1.1384 2.1434 3.6253 1.2041 4.1519 1.3863 0.4121 2.5077 4.4867 5.6665 1.7343 6.1470 4.4076 4.0194 10.9620 3.7194 1.0289 2.5785 5.6147 8.2933 2.0345 1.5616 2.8947 2.2194 2.2212 9.9713 1.6422 4.6269 4.5016 1.4275 2.8635 1.1430 13.0036 4.0668 3.2814 2.8712 2.9109 4.0257 8.7720 1.5406 4.7011 3.3763 2.0570 11.7245 8.7313 3.6068 0.7048 20.7377 4.0105 4.0514 10.3673 2.5382 1.4845 2.5434 1.9127 6.9022 1.7321 1.9380 1.9196 5.0301 0.2353 1.8790 3.3169 2.5497 11.2280 5.9802 14.5713 12.5149 2.5535 8.6341 3.0199 6.9172 1.9212 3.8686 3.1984 2.8422 4.9521 13.3703 1.6622 11.9663 4.5815 2.8258 5.4820 2.4247 16.1965 310.7773 9.9324 3.6235 42.5138 6.0290 1.7817 1.2600 1.1913 14.4264 20.6643 17.6906 1.5396 19.6156 8.9415 26.1900 7.6587 3.2894 8.8803 12.3002 10.8880 30.2260 9.7709 4.8644 59.6190 6.4040 5.0754 6.8458 6.2092 618.9609 6.7702 36.0046 111.6205 106.3483 3.8716 6.1271 2.0013 31.2683 11.1401 5.7649 189.7553 30.9453 141.2713 154.2280 115.2732 15.4778 125.7291 90.4739 59.6891 64.1329 31.6743 27.1361 112.3476 63.7015 124.1356 39.2761 29.2572 32.3040 13.4982 23.3299 166.9652 127.2961 91.6537 197.9522 207.3827 25.6528 102.4831 68.1339 44.8836
0.7415 0.7500 0.6761 0.7396 0.7493 0.7207 0.6544 0.7345 0.7428 0.7494 0.7443 0.7459 0.4254 0.7481 0.7500 0.7312 0.7345 0.1233 0.6003 0.6070 0.1590 0.5544 0.1942 0.4526 0.7357 0.7133 0.4828 0.6513 0.3412 0.5948 0.4796 0.5773 0.1011 0.2739 0.4569 0.7406 0.6979 0.7455 0.6285 0.6232 0.3079 0.5856 0.2319 0.5835 0.2209 0.7456 0.7166 0.4959 0.7380 0.7115 0.0690 0.5341 0.7481 0.3607 0.1504 0.2026 0.1939 0.1084 0.5419 0.7445 0.7499 0.1302 0.3900 0.2025 0.6638 0.0795 0.1428 0.1402 0.2165 0.7446 0.3407 0.5591 0.4570 0.1773 0.1811 0.6196 0.4151 0.2407 0.7314 0.5823 0.2129 0.3916 0.6800 0.1013 0.4449 0.2118 0.3647 0.6056 0.5252 0.7498 0.7499 0.3360 0.4308 0.7450 0.5073 0.1914 0.7499 0.7150 0.5415 0.7421 0.2236 0.5071 0.5458 0.6298 0.4266 0.3411 0.1594 0.5547 0.4047 0.7387 0.5519 0.5833 0.4462 0.4136 0.7475 0.2181 0.0918 0.2343 0.6733 0.6909 0.6164 0.1549 0.5830 0.3616 0.6571 0.7315 0.3109 0.6608 0.3135 0.3585 0.6113 0.4219 0.7420 0.6535 0.3550 0.4004 0.7429 0.7451 0.5650 0.5871 0.4564 0.7364 0.6002 0.1574 0.5322 0.5613 0.7323 0.7275 0.3027 0.3022 0.7306 0.2326 0.4903 0.2155 0.7432 0.5047 0.4259 0.4043 0.6022 0.3793 0.0933 0.4134 0.1740 0.0056 0.7469 0.2067 0.2429 0.0424 0.7499 0.0530 0.7493 0.7269 0.6234 0.4097 0.3981 0.6465 0.7355 0.6871 0.3566 0.7247 0.7353 0.6841 0.1838 0.1099 0.1263 0.1546 0.1590 0.1515 0.7428
0.8516 0.8571 0.8068 0.8503 0.8567 0.8377 0.7911 0.8470 0.8524 0.8567 0.8534 0.8545 0.5969 0.8559 0.8571 0.8447 0.8469 0.2196 0.7502 0.7554 0.2744 0.7133 0.3253 0.6232 0.8477 0.8326 0.6512 0.7888 0.5088 0.7459 0.6483 0.7320 0.1836 0.4300 0.6273 0.8509 0.8221 0.8542 0.7718 0.7678 0.4708 0.7387 0.3765 0.7369 0.3618 0.8542 0.8349 0.6630 0.8492 0.8314 0.1291 0.6963 0.8559 0.5302 0.2615 0.3370 0.3248 0.1955 0.7029 0.8536 0.8571 0.2303 0.5612 0.3368 0.7979 0.1473 0.2499 0.2460 0.3560 0.8536 0.5083 0.7172 0.6273 0.3011 0.3067 0.7651 0.5867 0.3880 0.8449 0.7360 0.3511 0.5628 0.8096 0.1840 0.6159 0.3495 0.5344 0.7544 0.6887 0.8570 0.8571 0.5030 0.6022 0.8538 0.6731 0.3213 0.8571 0.8338 0.7026 0.8520 0.3655 0.6730 0.7061 0.7729 0.5980 0.5087 0.2749 0.7136 0.5762 0.8497 0.7113 0.7368 0.6170 0.5852 0.8555 0.3581 0.1682 0.3797 0.8048 0.8172 0.7627 0.2683 0.7365 0.5311 0.7930 0.8450 0.4744 0.7958 0.4774 0.5278 0.7588 0.5934 0.8519 0.7904 0.5240 0.5719 0.8525 0.8540 0.7220 0.7399 0.6267 0.8482 0.7501 0.2720 0.6947 0.7190 0.8455 0.8422 0.4647 0.4641 0.8443 0.3775 0.6580 0.3546 0.8527 0.6709 0.5974 0.5758 0.7517 0.5500 0.1707 0.5850 0.2965 0.0112 0.8551 0.3425 0.3908 0.0814 0.8571 0.1006 0.8567 0.8419 0.7680 0.5813 0.5695 0.7853 0.8476 0.8145 0.5257 0.8404 0.8474 0.8124 0.3105 0.1980 0.2243 0.2679 0.2744 0.2632 0.8524
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 63 64 65
6 6 6 16 6 6 6 8 7 6 7 7 6 6 7 1 6 6 6 6 8 7 6 6 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 14.00307 14.00307 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
16590.7830 28696.9898 40909.3888
0.99999 -0.00403 0.00241 0.00401 0.99997 0.00592 -0.00244 -0.00591 0.99998
1
0.00522 0.00302 0.00212
0.10878 0.06289 0.04412
8.76 20.95 33.60 38.60 46.27 73.88 84.61 84.94 89.81 98.34 115.75 142.06 163.41 172.21 177.67 208.03 228.22 252.45 268.92 281.37 304.97 330.60 362.73 385.80 406.60 437.96 459.71 470.41 491.64 499.98 523.64 538.11 551.43 553.19 611.22 622.00 631.80 666.90 670.01 684.42 709.76 728.26 744.97 755.65 759.01 778.69 789.60 800.61 813.97 831.49 867.57 881.16 905.26 927.10 954.99 970.05 988.09 996.10 1011.45 1024.28 1034.95 1104.96 1138.44 1176.78 1191.78 1202.80 1215.76 1231.96 1249.41 1260.14 1276.47 1292.69 1299.90 1314.90 1344.81 1372.38 1392.97 1407.01 1435.17 1480.12 1488.64 1522.19 1549.35 1553.90 1554.64 1568.56 1571.50 1576.30 1607.08 1610.11 1623.77 1635.44 1641.68 1657.76 1687.38 1691.04 1695.01 1715.79 1729.82 1732.81 1751.96 1754.91 1757.89 1834.38 1838.65 1860.25 1862.80 1871.62 1887.36 1908.50 1932.65 1952.29 1985.73 1987.04 2006.73 2034.81 2048.15 2067.16 2087.64 2108.38 2114.69 2132.59 2163.50 2177.33 2192.30 2204.45 2220.65 2222.71 2240.42 2250.46 2255.94 2274.91 2280.12 2302.80 2305.83 2309.94 2337.07 2337.35 2341.77 2343.19 2345.55 2345.75 2348.91 2350.51 2354.35 2361.56 2378.30 2386.00 2418.97 2449.47 2463.66 2548.30 2569.84 2588.59 2597.29 2603.18 2649.63 2788.86 2805.01 2828.74 4624.66 4640.45 4652.72 4653.84 4698.34 4703.07 4717.10 4723.98 4737.41 4748.76 4768.10 4793.81 4794.13 4799.61 4804.60 4820.93 4828.63 4836.24 4843.13 4849.53 4849.86 4870.94 4874.22 4886.74 4893.07 5200.92 5490.46 5545.28 5673.98
0.574651
0.605239
0.606183
0.507961
-1949.558627
-1949.528040
-1949.527095
-1949.625318
3.294416D-04
MUNgauss
RevisionA1.9
retrievium
28-Nov-2019
DUDE Cc1c(sc2c1c(=O)n(c(n2)N3CC[NH+](CC3)CC(=O)N)CC(=O)Nc4cccc5c4cccc5)C C34748625
RHF
6-31G(d)
(6D,10F)
C1
505.202146
|X|Y|Z|
89.191746 119.391409 37.379159
73.560119
28
|36.858105|
|12.645005|36.858105|
|7.475505|14.143453|36.858105|
|4.686461|7.357309|10.828301|388.023441|
|5.055863|8.092838|7.661063|78.735978|36.858105|
|7.345651|13.111193|8.244190|53.063589|14.041854|36.858105|
|6.016252|7.293694|5.135539|34.568517|7.953391|13.189497|36.858105|
|6.245577|6.172699|4.358315|27.507394|5.392267|8.031708|15.891771|73.516695|
|4.180100|5.011556|4.078457|31.030837|7.194056|7.948163|13.480841|15.064377|53.358707|
|3.623031|4.572090|4.073785|35.073790|8.471802|6.973806|7.842457|9.689784|19.018221|36.858105|
|3.810956|5.194310|4.973250|49.970545|13.957183|7.860759|6.732971|8.418592|11.122341|14.895319|53.358707|
|2.866993|3.420240|3.162931|26.979286|5.368852|4.606355|5.169194|7.346677|10.968052|13.566376|11.220275|53.358707|
|2.589311|2.992825|2.775667|22.941514|4.269036|3.844537|4.345786|6.555617|8.357300|7.821083|7.872869|17.748975|36.858105|
|2.442492|2.854531|2.747309|23.419675|4.089384|3.535776|3.693765|5.593387|6.341097|6.014222|7.385672|10.486958|12.501892|36.858105|
|2.205573|2.586298|2.567475|22.555076|3.716827|3.118366|3.137036|4.779575|5.220309|5.031969|6.718803|8.923675|7.666982|12.648038|53.358707|
|2.024864|2.328960|2.293310|19.590579|3.206672|2.775925|2.853839|4.441198|4.755868|4.377032|5.609836|8.048925|7.156233|9.359428|25.570119|0.500000|
|2.368821|2.847728|2.866846|26.420045|4.384656|3.486289|3.406048|5.056245|5.705921|5.926348|8.500072|10.364949|6.581550|7.674183|17.258339|0.255247|36.858105|
|2.526847|3.018260|2.926459|25.982211|4.679918|3.836413|3.959488|5.810511|7.188716|7.858229|9.473656|17.850185|7.915341|6.643887|10.432741|0.194855|12.471791|36.858105|
|2.023015|2.353573|2.392486|20.951164|3.223522|2.728670|2.667757|4.139344|4.193763|3.821501|5.409059|6.017697|4.989055|7.673601|17.475310|0.265404|7.647531|4.976750|36.858105|
|1.787622|2.025642|2.034609|17.079180|2.620247|2.310657|2.312515|3.685229|3.604729|3.119076|4.235427|4.943463|4.304059|6.027442|10.653856|0.226393|5.102841|3.920427|12.454020|36.858105|
|1.733939|1.945343|1.926760|15.924258|2.492623|2.232960|2.285926|3.674648|3.619933|3.091009|4.047965|5.083842|4.572498|5.919044|9.982861|0.258952|4.839518|4.004283|8.095728|15.863490|73.516695|
|1.662896|1.867086|1.892049|15.674254|2.335623|2.083581|2.063162|3.326101|3.129221|2.640854|3.645483|4.008973|3.389110|4.481008|7.104688|0.144449|3.912618|3.120509|7.836213|14.309611|15.056149|53.358707|
|3.484700|3.808655|3.169886|23.292919|4.644234|5.144720|7.927333|13.085259|17.775109|7.632110|7.051273|9.151778|5.836547|4.157814|4.674397|0.091172|3.587452|4.579534|2.768515|2.484539|4.565976|2.938885|36.858105|
|3.282968|3.436135|2.872110|20.551992|3.871885|4.352738|6.269669|11.757448|10.534618|5.489209|5.653850|6.937744|5.321929|4.012360|4.326103|0.084861|3.119884|3.682188|2.643232|2.441054|4.496226|2.927098|12.463597|36.858105|
|3.153794|3.366671|2.873650|20.934214|3.902496|4.235102|5.624684|9.829612|9.268682|5.461538|5.786960|7.023774|6.026172|4.709133|4.768658|0.092244|3.292767|3.717487|2.928949|2.712455|4.962498|3.248075|8.038367|15.837082|73.516695|
|3.018000|3.006211|2.527125|17.594021|3.148811|3.578386|4.873843|10.074753|7.243325|4.042688|4.447843|5.233938|3.968034|3.165363|3.571709|0.071297|2.581733|2.998506|2.243533|2.115837|3.916709|2.578782|7.866956|14.194579|14.991234|53.358707|
|2.688980|2.622941|2.246457|15.498152|2.663969|2.988692|3.790222|7.743004|5.370423|3.222704|3.715199|4.237579|3.334292|2.810494|3.189814|0.063997|2.256669|2.527090|2.058618|1.981183|3.664610|2.453476|5.024382|7.778021|11.911072|18.133650|36.858105|
|2.841176|2.709796|2.311871|15.618594|2.639132|3.004102|3.706000|7.679875|4.954184|3.011178|3.583597|3.850475|3.026503|2.665416|3.022060|0.059847|2.132316|2.327580|1.990468|1.910516|3.480385|2.398140|4.227560|6.150579|10.702861|10.741714|14.032567|36.858105|
|2.439609|2.314790|2.022882|13.676642|2.238153|2.495469|2.932001|5.889620|3.919912|2.487387|3.035926|3.236100|2.562770|2.329210|2.687614|0.053567|1.880442|2.014752|1.805987|1.760832|3.206200|2.241803|3.233618|4.287823|7.770234|6.978195|7.922608|13.478373|36.858105|
|2.107899|2.021762|1.793239|12.288981|1.994386|2.182274|2.537818|4.998600|3.479091|2.250000|2.743418|3.001177|2.389698|2.167445|2.535353|0.051209|1.766162|1.894914|1.706537|1.687458|3.105442|2.151414|2.914372|3.737023|6.663709|6.157941|6.849806|7.934515|14.037088|36.858105|
|2.034857|1.977349|1.756020|12.193535|1.999089|2.168715|2.555573|4.996358|3.606060|2.329716|2.794584|3.171280|2.530518|2.239632|2.629210|0.053716|1.833069|1.997040|1.746492|1.733870|3.233103|2.188440|3.137442|4.016740|6.900142|6.938969|7.831774|6.821389|7.891143|13.421379|36.858105|
|2.247333|2.204260|1.933449|13.502243|2.267890|2.475364|3.016134|5.943151|4.357628|2.742190|3.202941|3.743495|2.976226|2.535752|2.942106|0.060115|2.064944|2.301151|1.913192|1.878231|3.519314|2.335567|4.014107|5.412455|8.711388|10.544911|13.366209|7.860616|6.782421|7.793366|13.504861|36.858105|
|2.076444|2.065583|1.830749|12.981132|2.179320|2.336653|2.828681|5.440297|4.219234|2.703792|3.132115|3.808905|3.005075|2.509645|2.965808|0.061590|2.091814|2.369462|1.908907|1.884828|3.582155|2.325091|3.987032|4.917349|7.677695|8.956339|7.609609|5.097783|4.504527|5.100026|7.820381|13.406312|36.858105|
|1.810966|1.800550|1.619926|11.523057|1.894712|2.005328|2.356952|4.470118|3.482762|2.300427|2.720630|3.274081|2.583245|2.216389|2.675766|0.056096|1.880415|2.100025|1.747127|1.749998|3.341904|2.177639|3.144006|3.661697|5.978950|6.096143|5.099231|3.936095|3.782130|4.521720|6.818916|7.883441|14.020100|36.858105|
|1.693670|1.669791|1.510713|10.672695|1.728526|1.830741|2.115517|4.020930|3.059510|2.038857|2.455369|2.868166|2.273319|2.008706|2.432053|0.050750|1.699137|1.859935|1.616302|1.630261|3.091405|2.055521|2.663746|3.121346|5.279506|5.078761|4.504283|3.780655|3.943465|5.126246|7.882223|6.791638|7.906949|13.462778|36.858105|
|1.774588|1.733526|1.561246|10.923215|1.766043|1.887915|2.181509|4.191157|3.100806|2.049841|2.482401|2.835268|2.257039|2.018229|2.416015|0.049885|1.682562|1.824457|1.616788|1.624596|3.049759|2.060751|2.663854|3.222096|5.553452|5.292756|5.104090|4.522015|5.128176|7.692988|13.414319|7.805755|6.842851|7.935301|14.032416|36.858105|
|5.928283|7.365163|12.672672|48.514327|4.835159|5.029925|3.704982|5.976864|4.204984|3.091670|4.942441|3.462713|2.290529|2.300258|2.980493|0.054998|2.409778|2.416067|2.093919|1.810585|3.040688|2.331401|2.546071|2.363705|4.214506|2.911491|1.947863|2.020267|1.809045|1.616235|1.573003|1.704501|1.615416|1.448601|1.364883|1.412400|36.858105|
|17.587801|8.887473|5.859617|29.245924|4.610097|6.588082|6.055608|12.047058|5.723905|3.558615|4.942823|3.874309|2.643081|2.492617|3.002676|0.056361|2.317580|2.462898|2.026171|1.806775|3.122188|2.292593|3.591312|3.558654|6.155956|4.479697|2.982117|3.251077|2.768216|2.337697|2.220314|2.443024|2.209829|1.913489|1.800164|1.909700|4.810656|0.500000|
|17.586576|8.886607|5.868065|29.264883|4.608344|6.578002|6.053096|12.029553|5.747469|3.555378|4.929241|3.870971|2.536391|2.339889|2.893949|0.054793|2.297741|2.505938|1.930310|1.716703|2.988723|2.163569|3.639475|3.346324|5.514495|4.283611|2.759334|2.860838|2.439084|2.124862|2.074539|2.311667|2.154003|1.873492|1.740015|1.812162|4.824099|0.303811|0.500000|
|17.633490|8.851387|7.044371|30.628646|4.228243|5.460446|4.509372|8.217318|4.631465|3.067630|4.459713|3.407401|2.285618|2.194450|2.738399|0.051464|2.155093|2.260615|1.875798|1.666089|2.861320|2.130595|2.911057|2.774880|4.796432|3.528056|2.363613|2.509272|2.211413|1.929014|1.852788|2.014710|1.868209|1.651420|1.558316|1.633188|6.764525|0.301542|0.301627|0.500000|
|2.294102|2.591353|2.418533|19.656296|3.500190|3.218830|3.636988|5.712112|6.681224|5.760142|6.136053|12.495001|17.547356|8.853523|9.424116|0.211119|5.808935|7.114918|4.637659|4.305406|8.727577|4.563497|5.132602|4.753562|9.134666|5.121388|3.211354|2.851068|2.453691|2.343268|2.532246|2.979965|3.113600|2.716701|2.362176|2.300827|2.039529|0.064901|0.063167|0.056867|0.500000|
|2.749402|3.120112|2.816428|22.380205|4.217885|4.024638|4.801617|7.405712|9.243256|7.334585|7.243623|12.344045|17.659280|8.976695|7.612321|0.145739|4.918049|5.692640|4.145969|3.720852|6.949249|4.172665|6.868276|7.078394|16.015995|6.621572|4.033690|3.634784|2.994151|2.748797|2.905269|3.481900|3.422596|2.859198|2.510622|2.527521|2.316351|0.079677|0.074674|0.066716|0.302276|0.500000|
|2.229654|2.541134|2.444125|20.182074|3.396409|3.050675|3.213426|5.040795|5.304436|4.612471|5.718005|7.612344|8.821711|17.640605|12.348968|0.227870|5.608996|4.966433|7.164990|6.784517|12.290567|6.855770|3.663763|3.743394|7.997009|4.133622|2.786923|2.657879|2.364687|2.221072|2.291085|2.557738|2.521567|2.251034|2.060941|2.076905|2.089788|0.063916|0.059335|0.056146|0.214404|0.213665|0.500000|
|2.698532|3.228303|3.133104|27.300378|4.800244|4.031780|4.050141|5.991814|6.695621|6.449125|8.626752|9.405180|8.798770|17.627296|12.384610|0.182109|6.995898|5.867795|7.044684|5.214895|8.466134|5.706349|4.101965|3.981618|8.433152|4.248927|2.781172|2.706696|2.358029|2.156087|2.187656|2.458846|2.383206|2.096423|1.919177|1.953020|2.583293|0.076670|0.070459|0.067151|0.173146|0.213900|0.299118|0.500000|
|2.133787|2.527327|2.579949|23.459530|3.674310|2.992356|2.904577|4.413549|4.702288|4.551881|6.571995|7.580208|4.968173|5.611394|12.376704|0.224540|17.608482|8.813348|7.065699|4.986321|8.423210|5.297291|3.054250|2.681924|4.963305|3.106542|2.019715|1.909939|1.705359|1.616066|1.679807|1.875168|1.914256|1.744623|1.582994|1.559326|2.223987|0.057675|0.057805|0.054625|0.131723|0.108812|0.126758|0.142754|0.500000|
|2.584266|3.197416|3.299548|32.340342|5.249111|3.922130|3.640132|5.295261|5.882881|6.235306|10.416798|9.170859|5.718706|6.918061|12.374696|0.180375|17.684769|8.812517|7.065193|4.587528|7.363889|5.066956|3.512728|3.071421|5.803270|3.450098|2.222731|2.135444|1.881446|1.747958|1.792014|2.007857|2.003121|1.794722|1.634549|1.634300|2.734484|0.069729|0.068575|0.065370|0.133098|0.127815|0.142331|0.207341|0.299034|0.500000|
|2.628220|3.176831|3.114504|28.115780|5.000418|4.018418|4.020081|5.858127|7.014294|7.417117|9.846193|12.434741|5.698778|4.970195|7.613446|0.142984|8.955657|17.657071|4.135322|3.307208|5.903517|3.725742|4.351664|3.402547|5.933820|3.854252|2.379137|2.203251|1.909756|1.792782|1.882797|2.162294|2.224958|1.978368|1.756470|1.723270|2.560915|0.069733|0.073064|0.065433|0.144330|0.127067|0.109132|0.131466|0.211072|0.216365|0.500000|
|2.253704|2.613578|2.523031|21.551924|3.731124|3.222370|3.407081|5.203086|6.050085|5.802369|6.848497|12.619348|7.118746|5.787117|9.319037|0.203649|8.863576|17.539637|4.589621|3.882447|7.423977|4.174185|4.217932|3.464206|6.142248|3.945023|2.462457|2.235634|1.952027|1.863407|1.989387|2.293477|2.412999|2.162426|1.900552|1.839861|2.131666|0.061380|0.062701|0.056450|0.212733|0.144602|0.129767|0.134411|0.217393|0.173666|0.302804|0.500000|
|2.144106|2.514223|2.578390|22.746946|3.443622|2.896319|2.778472|4.291460|4.272769|3.865396|5.649305|5.721804|4.717138|7.411950|12.315570|0.184982|6.446795|4.454994|17.630947|8.690682|10.723968|9.639244|2.760722|2.673928|5.350403|3.075215|2.085524|2.048204|1.859334|1.738639|1.757800|1.916125|1.883174|1.715376|1.597918|1.614960|2.253465|0.059920|0.056084|0.055317|0.116182|0.114153|0.193303|0.223752|0.157402|0.190711|0.106111|0.110164|0.500000|
|1.938912|2.259876|2.334275|20.699913|3.079770|2.584051|2.486306|3.864674|3.853497|3.501916|5.096538|5.415074|4.170826|5.637598|12.345858|0.211212|7.528448|4.755602|17.600058|8.891091|11.474005|9.209000|2.537882|2.382949|4.589959|2.790895|1.878797|1.816633|1.654512|1.568129|1.605652|1.753750|1.759021|1.619985|1.500136|1.495179|2.066339|0.053356|0.051548|0.050321|0.109783|0.097324|0.143101|0.149469|0.227827|0.196330|0.114886|0.122805|0.301140|0.500000|
|1.681622|1.895492|1.943170|16.186844|2.360764|2.094306|2.041499|3.283828|3.051244|2.575198|3.634427|3.807162|3.138992|4.135049|6.457558|0.124731|3.748706|2.960127|7.295298|9.272900|10.765634|26.060417|2.076577|2.064465|4.068318|2.477899|1.733704|1.710523|1.601262|1.527404|1.541445|1.639648|1.620619|1.514955|1.435577|1.446929|1.771147|0.047221|0.044371|0.044200|0.084260|0.079756|0.124522|0.113132|0.103596|0.103114|0.073425|0.079191|0.207539|0.186250|0.500000|
|1.545405|1.715094|1.729298|14.088625|2.098977|1.900765|1.898248|3.095426|2.865508|2.373937|3.237164|3.600217|3.046407|3.835760|5.845684|0.123588|3.334607|2.774266|5.686973|9.481227|13.529145|25.985046|2.009681|2.019588|3.966510|2.452520|1.731116|1.690506|1.594985|1.543579|1.572791|1.666032|1.663891|1.572960|1.492756|1.493267|1.576575|0.043596|0.041199|0.040518|0.085499|0.077769|0.121536|0.098843|0.092806|0.087524|0.068177|0.077100|0.144524|0.142336|0.309690|0.500000|
|2.961364|3.266801|2.835066|21.563125|4.159256|4.276891|5.760601|9.296959|12.483621|7.359153|6.726424|10.954216|6.882218|4.494007|5.130622|0.102758|3.930004|5.320671|2.943718|2.660514|4.991616|3.093148|17.670899|8.927766|12.105238|8.744298|4.450668|3.682476|2.932103|2.728333|3.001921|3.822058|4.015442|3.222665|2.681537|2.617284|2.319509|0.083626|0.085353|0.070547|0.179234|0.210410|0.109306|0.116576|0.092952|0.102442|0.135580|0.142320|0.079532|0.074861|0.059980|0.058834|0.500000|
|3.587454|3.777562|3.104527|22.053869|4.240806|4.886909|7.431901|13.933290|12.559854|5.932548|6.068883|7.079758|4.450785|3.392743|3.993192|0.078566|3.120540|3.930572|2.426998|2.194712|4.024377|2.631324|17.661580|8.771834|10.472109|10.222027|4.815330|4.042823|3.121180|2.832446|3.061756|3.908268|3.935151|3.119815|2.633850|2.618413|2.522364|0.101204|0.108622|0.083044|0.113693|0.137548|0.084447|0.093612|0.075895|0.085427|0.108686|0.102459|0.067149|0.062909|0.051896|0.050299|0.302249|0.500000|
|3.063215|3.001803|2.509807|17.270445|3.068941|3.529432|4.814330|10.345203|6.934044|3.839972|4.274342|4.920951|3.557727|2.859996|3.323207|0.066505|2.456081|2.885431|2.093878|1.966663|3.634991|2.403656|7.576304|9.486205|10.884196|26.026777|9.163892|6.282507|4.440432|4.025666|4.555486|6.584185|6.148586|4.326489|3.565142|3.627984|2.132803|0.091323|0.091321|0.073025|0.094695|0.115497|0.075404|0.078456|0.060933|0.067044|0.077379|0.077812|0.058309|0.053833|0.047272|0.046690|0.171562|0.241122|0.500000|
|3.332371|3.136016|2.618375|17.358172|2.959800|3.467307|4.326316|9.248547|5.498648|3.270932|3.926702|4.034138|3.118779|2.773600|3.125695|0.061012|2.225769|2.419248|2.061615|1.948641|3.507386|2.447552|4.475319|6.416506|11.417119|9.900445|9.047788|17.741525|8.813615|5.653879|4.927058|5.611967|4.136056|3.286910|3.129199|3.603573|2.262747|0.109463|0.091990|0.080437|0.079500|0.104317|0.075733|0.080058|0.054998|0.062800|0.063991|0.063462|0.059568|0.052281|0.048848|0.047564|0.104255|0.118271|0.166084|0.500000|
|2.445547|2.294904|2.016261|13.485194|2.170821|2.423626|2.778019|5.549410|3.634974|2.335454|2.905556|3.007537|2.368603|2.202129|2.556443|0.050639|1.790569|1.893049|1.740574|1.694479|3.056300|2.178057|2.893301|3.694759|6.839567|5.678804|5.657331|8.845535|17.730386|9.000326|5.613619|4.905972|3.591979|3.129222|3.290212|4.150249|1.822328|0.077921|0.067079|0.062262|0.062498|0.075977|0.062155|0.062714|0.045231|0.050195|0.050063|0.050643|0.050182|0.044408|0.043507|0.043042|0.072795|0.077689|0.103171|0.213610|0.500000|
|1.923932|1.842399|1.652532|11.321765|1.808690|1.963346|2.236682|4.356763|3.052034|2.007319|2.481060|2.685898|2.134297|1.969721|2.331624|0.047178|1.621926|1.722291|1.588163|1.581103|2.903221|2.034445|2.504755|3.095562|5.578443|4.905199|4.939697|5.632587|9.003999|17.714010|8.841957|5.584612|4.152239|3.944006|4.711619|7.079212|1.506620|0.058980|0.053671|0.049492|0.058365|0.067126|0.056369|0.054493|0.041516|0.044645|0.045385|0.047152|0.044978|0.040694|0.040205|0.040755|0.065803|0.067852|0.091396|0.124057|0.216134|0.500000|
|2.177724|2.191050|1.934927|13.835909|2.358273|2.520982|3.103098|5.915198|4.767676|3.024448|3.431400|4.314487|3.349469|2.704584|3.201198|0.066679|2.283102|2.650361|2.024233|1.979742|3.778165|2.414388|4.746929|5.615780|8.261922|10.128103|6.953160|4.658186|3.914883|4.141230|5.590531|8.816799|17.744734|9.028343|5.630169|4.938530|1.691141|0.063738|0.063204|0.054017|0.097358|0.105479|0.074276|0.070712|0.057809|0.060271|0.069121|0.075491|0.055090|0.051884|0.046646|0.047731|0.136978|0.131192|0.201814|0.110685|0.089336|0.095715|0.500000|
|1.711386|1.712799|1.552045|11.123012|1.820991|1.908221|2.223037|4.164131|3.314480|2.220731|2.632224|3.204734|2.505674|2.146440|2.633513|0.055718|1.859724|2.087307|1.716364|1.725077|3.316542|2.141437|2.976464|3.311116|5.393489|5.299928|4.130227|3.283534|3.128382|3.602375|4.923933|5.614592|9.016812|17.717344|8.831483|5.658767|1.391177|0.049714|0.049318|0.043496|0.074391|0.075431|0.060361|0.055939|0.048307|0.048939|0.054758|0.060489|0.046423|0.044456|0.041257|0.043072|0.086765|0.082589|0.107159|0.078874|0.074038|0.089886|0.217646|0.500000|
|1.547252|1.527562|1.393649|9.870753|1.581769|1.663330|1.895805|3.573952|2.735314|1.847479|2.246652|2.609827|2.060083|1.842683|2.260942|0.047379|1.580481|1.718701|1.514422|1.537382|2.919129|1.949034|2.341529|2.670234|4.555284|4.213704|3.591602|3.128565|3.291138|4.151075|5.611339|4.910333|5.645965|8.822950|17.725115|9.005369|1.268027|0.045416|0.044116|0.039821|0.059777|0.062245|0.052642|0.048838|0.041224|0.042175|0.045218|0.049021|0.041470|0.039236|0.037801|0.039520|0.065969|0.064496|0.083260|0.074057|0.078998|0.111729|0.124225|0.213826|0.500000|
|1.662548|1.618067|1.467054|10.234455|1.634378|1.742321|1.983091|3.795060|2.788803|1.862184|2.284197|2.565465|2.038330|1.855967|2.237848|0.046129|1.556621|1.668984|1.515149|1.528874|2.856769|1.957126|2.341494|2.785461|4.880897|4.436808|4.156035|3.945383|4.714604|7.084295|8.844759|5.590294|4.935978|5.631844|9.002424|17.712648|1.338701|0.049715|0.046947|0.042852|0.057498|0.062848|0.053268|0.050158|0.040261|0.042164|0.043914|0.046651|0.042172|0.039029|0.038289|0.039543|0.063764|0.063963|0.085131|0.089908|0.111717|0.215536|0.107273|0.124163|0.216347|0.500000|
|4.836502|5.818945|8.872391|44.541436|4.380665|4.374076|3.329801|5.378361|3.893204|2.902983|4.643268|3.307522|2.165654|2.169158|2.866561|0.053194|2.350185|2.359380|2.016661|1.744569|2.935064|2.246405|2.386618|2.185563|3.862997|2.709183|1.808268|1.853871|1.667139|1.505260|1.476072|1.599675|1.531763|1.381536|1.299209|1.335686|17.554519|0.109819|0.118261|0.149944|0.054103|0.060079|0.054676|0.066784|0.061113|0.073762|0.070521|0.058112|0.059656|0.055978|0.047380|0.042257|0.061220|0.066225|0.055536|0.056956|0.046414|0.039075|0.044686|0.037077|0.033662|0.035178|0.500000|
|4.806478|5.795308|8.871097|44.776762|4.382492|4.365171|3.319400|5.358656|3.877308|2.901958|4.655802|3.307582|2.229766|2.289991|2.974990|0.054660|2.374179|2.323678|2.130341|1.841706|3.063600|2.395627|2.367165|2.236095|4.056781|2.749342|1.861994|1.943184|1.757327|1.571949|1.522566|1.637512|1.548110|1.394583|1.321131|1.370566|17.554334|0.117113|0.109565|0.148947|0.055148|0.062532|0.058215|0.072056|0.061045|0.075346|0.067524|0.057052|0.064475|0.058438|0.051002|0.044917|0.060456|0.064249|0.055375|0.060282|0.049466|0.040899|0.044777|0.037175|0.034167|0.036228|0.301766|0.500000|
|6.718100|6.896918|8.887126|36.323654|4.127902|4.579144|3.549869|5.973292|3.959688|2.823014|4.344088|3.192526|2.135627|2.121513|2.724818|0.050776|2.172387|2.203395|1.910688|1.677161|2.837118|2.166228|2.454986|2.311672|4.091753|2.895392|1.953798|2.045740|1.839993|1.637353|1.583291|1.706993|1.607864|1.442701|1.365354|1.419206|17.634474|0.148516|0.148629|0.249370|0.053222|0.060693|0.054111|0.065522|0.055815|0.067274|0.064420|0.054675|0.056828|0.052103|0.045524|0.040974|0.061655|0.068422|0.059242|0.063916|0.051810|0.042481|0.046519|0.038369|0.035225|0.037457|0.302349|0.302411|0.500000|
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