Version2.1
2021-01-09T04:40:14Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
19-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc(c(c1)[C@@H](CNC(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3)[NH+]4CCCC4)Cl C12915219
RHF
6-31G(d)
(6D,7F)
c1ccc(c(c1)[C@@H](CNC(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3)[NH+]4CCCC4)Cl
C01[X(C24H31Cl1N3O3S1)]
183
C1
550
O=C(c1ccc(cc1)S(=O)(=O)N1CCCCC1)NC[C@H](c1ccccc1Cl)[NH+]1CCCC1
O=C(c1ccc(cc1)S(=O)(=O)N1CCCCC1)NC[C@H](c1ccccc1Cl)[NH+]1CCCC1
Clc1ccccc1[C@@H](CNC(=O)c2ccc(cc2)[S](=O)(=O)N3CCCCC3)[NH+]4CCCC4
InChIKey=LXSKLHDZRYSAGU-HSZRJFAPSA-O
InChI=1S/C24H30ClN3O3S/c25-22-9-3-2-8-21(22)23(27-14-6-7-15-27)18-26-24(29)19-10-12-20(13-11-19)32(30,31)28-16-4-1-5-17-28/h2-3,8-13,23H,1,4-7,14-18H2,(H,26,29)/p+1/t23-/m1/s1
InChI=1/C24H30ClN3O3S/c25-22-9-3-2-8-21(22)23(27-14-6-7-15-27)18-26-24(29)19-10-12-20(13-11-19)32(30,31)28-16-4-1-5-17-28/h2-3,8-13,23H,1,4-7,14-18H2,(H,26,29)/p+1/t23-/m1/s1/fC24H31ClN3O3S/h26-27H/q+1
c1ccc(c(c1)[C@@H](CNC(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3)[NH+]4CCCC4)Cl
C01[X(C24H31Cl1N3O3S1)]
183
C01
550
O=C(c1ccc(cc1)S(=O)(=O)N1CCCCC1)NC[C@H](c1ccccc1Cl)[NH+]1CCCC1
[O][C]([C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCCCC1)NC[C@H]([C]1[CH][CH][CH][CH][C]1Cl)[NH]1CCCC1
[O][C](NC[C@H]([C]1[CH][CH][CH][CH][C]1Cl)[NH]2CCCC2)[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N4CCCCC4
InChIKey=PJGKVFRIRQIYFY-HSZRJFAPSA-N
InChI=1S/C24H31ClN3O3S/c25-22-9-3-2-8-21(22)23(27-14-6-7-15-27)18-26-24(29)19-10-12-20(13-11-19)32(30,31)28-16-4-1-5-17-28/h2-3,8-13,23,27H,1,4-7,14-18H2,(H,26,29)/t23-/m1/s1
InChI=1/C24H31ClN3O3S/c25-22-9-3-2-8-21(22)23(27-14-6-7-15-27)18-26-24(29)19-10-12-20(13-11-19)32(30,31)28-16-4-1-5-17-28/h2-3,8-13,23,27H,1,4-7,14-18H2,(H,26,29)/t23-/m1/s1/f/h26H
3618.9213649753
-2171.5827175
1-A
24425.9872
126
424
550
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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11.42896
15.6140 -7.4907 2.1599
17.4520
|XX|YY|ZZ|XY|XZ|YZ|
-105.5759 -178.5990 -186.6315 4.5407 -19.7058 3.6684
|XX|YY|ZZ|XY|XZ|YZ|
51.3596 -21.6636 -29.6961 4.5407 -19.7058 3.6684
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
173.5956 -49.9074 15.9888 202.8273 -253.6301 39.0326 43.9766 -8.5805 -23.5463 -39.3421
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-23466.9067 -3554.4628 -1723.4505 204.5063 -546.8426 -49.4611 -58.2157 -24.5636 39.9823 -4490.5465 -4622.0492 -878.6061 89.2669 -113.7815 -12.3020
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476.17747
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
11.4243 14.7992 21.1827 28.3538 35.7910 45.7080 50.0894 65.5959 74.1408 78.7786 81.8916 104.8923 124.0867 134.1315 160.2061 176.9923 191.5927 198.2361 211.6679 217.0248 258.5379 269.1590 283.5466 290.5228 299.5618 318.7170 328.0675 358.6708 382.1303 391.0062 402.2920 416.8659 444.0887 454.8665 463.4566 485.2111 488.9528 497.0834 513.5656 528.4112 532.4622 548.4664 556.8955 575.1845 621.1950 636.2672 648.0510 656.2022 672.4195 690.9706 734.1398 761.4558 781.8051 784.7395 815.5702 827.4362 860.4790 862.8130 870.1759 874.3369 893.9596 901.2766 908.7176 929.6649 942.0213 944.4313 959.7658 975.6360 982.4907 984.0441 993.2214 1007.1588 1030.3499 1038.9964 1060.0204 1061.2715 1078.8545 1103.9330 1109.2606 1112.0454 1123.3523 1124.9253 1127.1196 1141.3195 1144.5015 1151.3624 1158.2692 1160.0033 1163.9682 1167.9553 1194.7375 1200.6778 1209.0203 1213.2380 1217.3560 1245.8426 1253.4597 1266.4750 1284.7516 1293.5906 1298.1504 1309.0845 1316.4258 1317.8722 1326.6496 1343.1199 1354.0238 1365.4432 1368.5079 1406.7472 1413.6046 1418.7221 1428.6343 1429.5842 1449.9500 1455.1938 1472.7203 1476.9040 1479.0632 1481.0627 1495.6686 1495.9196 1499.2231 1526.3142 1532.6274 1535.9344 1536.3685 1541.9841 1551.8646 1561.2615 1564.7557 1570.8097 1610.2554 1625.4611 1632.1785 1632.6069 1635.0770 1643.9035 1645.2440 1647.7129 1650.7323 1651.6813 1665.0279 1666.5992 1672.4402 1674.8456 1719.5681 1761.3923 1771.1828 1798.5755 1810.3910 1872.9325 3164.0708 3168.9212 3190.4346 3219.2138 3219.8064 3244.6629 3254.1427 3260.0706 3260.2565 3267.5637 3269.6868 3274.4772 3301.1832 3304.0530 3315.2586 3319.4445 3323.9770 3337.9988 3338.9756 3367.7075 3374.6685 3378.8397 3379.8734 3390.4750 3403.1830 3409.1685 3414.5705 3420.6008 3423.8973 3606.7709 3901.4994
5.4713 6.1228 4.5035 4.3009 4.0308 3.0431 3.7134 5.3583 3.6759 3.0660 4.0660 5.3071 4.3675 5.2978 6.1666 5.0402 5.1764 4.4642 4.0237 2.4928 3.7749 3.1227 2.8734 3.9935 6.8386 5.5232 6.2147 2.5622 3.2792 4.3419 4.8172 2.3775 6.4011 2.9574 4.9280 3.5131 3.2084 3.5759 3.3194 2.5852 2.4767 2.6592 2.6737 3.7404 4.3440 2.4026 3.3230 6.4561 3.7662 6.9257 5.0753 4.4984 4.5732 4.2829 4.6360 5.1545 1.4760 1.8722 2.4281 1.9655 1.4628 3.0835 2.5697 3.0710 1.3776 2.5129 1.3566 1.6533 2.7382 2.4407 2.8989 1.3798 3.0355 2.1331 1.5514 1.2652 3.5159 1.3724 1.4187 3.0468 2.0784 1.5308 2.5040 3.2018 1.4351 2.8383 2.5287 1.5984 2.3355 2.3664 1.7558 2.0308 2.9061 3.3456 3.0616 2.6891 1.7727 6.7974 2.9733 1.2338 2.3560 2.3215 1.5103 1.5282 1.5489 1.3923 1.2794 1.8723 1.3474 1.2232 1.2150 1.4628 1.1707 1.8220 1.3588 1.3216 1.3087 1.3388 5.7795 1.3514 1.3902 1.4162 1.3083 1.3989 1.3662 1.4431 1.5088 1.3996 2.4845 1.3317 1.4240 1.2273 1.9752 1.0978 1.1024 1.0847 1.1060 1.1048 1.1155 1.1469 1.4938 1.0933 1.1011 1.3977 2.1041 1.1206 2.0845 5.8957 5.4303 5.2739 5.2966 7.3433 1.0738 1.0741 1.0715 1.0610 1.0640 1.0692 1.0933 1.1062 1.0650 1.1052 1.0653 1.0652 1.0641 1.1021 1.1046 1.1069 1.0871 1.0915 1.0929 1.1095 1.0896 1.1030 1.0912 1.0918 1.0959 1.0905 1.0978 1.0946 1.0961 1.0792 1.0795
0.0004 0.0008 0.0012 0.0020 0.0030 0.0037 0.0055 0.0136 0.0119 0.0112 0.0161 0.0344 0.0396 0.0562 0.0933 0.0930 0.1120 0.1034 0.1062 0.0692 0.1487 0.1333 0.1361 0.1986 0.3616 0.3306 0.3941 0.1942 0.2821 0.3911 0.4593 0.2434 0.7438 0.3605 0.6237 0.4873 0.4519 0.5206 0.5158 0.4253 0.4137 0.4713 0.4886 0.7291 0.9876 0.5731 0.8222 1.6379 1.0033 1.9482 1.6117 1.5367 1.6469 1.5540 1.8168 2.0793 0.6439 0.8212 1.0833 0.8853 0.6888 1.4757 1.2502 1.5638 0.7202 1.3206 0.7363 0.9272 1.5573 1.3925 1.6849 0.8247 1.8987 1.3567 1.0270 0.8396 2.4111 0.9854 1.0285 2.2199 1.5453 1.1413 1.8742 2.4573 1.1075 2.2168 1.9988 1.2672 1.8643 1.9019 1.4766 1.7249 2.5028 2.9015 2.6732 2.4591 1.6410 6.4237 2.8916 1.2165 2.3392 2.3440 1.5421 1.5638 1.6061 1.4798 1.3820 2.0567 1.4868 1.4262 1.4305 1.7348 1.4078 2.1939 1.6832 1.6489 1.6724 1.7205 7.4492 1.7465 1.8323 1.8672 1.7326 1.9201 1.8908 2.0058 2.0983 1.9607 3.5253 1.9125 2.0542 1.7843 3.0176 1.7089 1.7303 1.7034 1.7421 1.7592 1.7790 1.8346 2.3982 1.7572 1.7986 2.2873 3.4674 1.8521 3.6315 10.7769 10.0370 10.0517 10.2280 15.1769 6.3341 6.3551 6.4259 6.4782 6.4989 6.6318 6.8215 6.9271 6.6694 6.9528 6.7101 6.7290 6.8324 7.0887 7.1531 7.1861 7.0771 7.1653 7.1789 7.4139 7.3108 7.4194 7.3446 7.3946 7.4780 7.4673 7.5410 7.5457 7.5708 8.2714 9.6816
0.9150 0.2136 1.5922 0.1180 0.3566 0.2694 0.9893 0.7139 1.4222 0.2666 1.3679 5.7480 15.6812 1.3857 3.6931 2.4186 0.6869 3.4926 0.7061 2.2493 7.1970 2.6516 0.0945 5.1635 3.4650 8.2955 8.1234 7.9558 2.6204 0.5308 4.4480 0.7318 1.8022 1.9684 5.2686 12.8578 0.7061 95.7808 5.1191 15.2363 33.5155 21.4135 18.5453 14.4687 13.2874 6.5125 77.4541 106.7744 14.8577 0.8104 2.1933 2.9450 129.9053 44.9929 129.9015 81.1565 5.7780 51.5383 24.9383 10.3230 1.2283 21.1539 2.3683 0.9086 17.4564 12.0363 1.7219 8.7527 2.3159 0.8738 8.6500 0.1802 148.9982 3.2205 2.1682 2.7282 26.8623 2.1743 0.6972 10.2636 17.3399 5.2268 18.4164 17.2216 2.3017 15.8004 2.2294 0.5304 17.4415 76.8162 30.3434 8.3813 29.8364 93.3197 1.5483 29.7092 12.5699 187.4854 10.7547 1.7696 85.9246 45.7828 5.9150 16.6601 1.8811 4.0504 3.7985 10.5766 6.4670 1.9061 12.5207 31.2957 28.2321 198.4248 51.6349 11.0054 3.1826 62.2475 150.6809 22.6757 23.6112 13.7383 10.6420 6.9821 3.3857 3.9963 6.4834 56.2435 33.8113 34.6831 13.7961 89.1175 15.2546 2.5952 28.2833 5.8183 2.0889 9.2459 8.4178 40.2792 37.1123 0.8785 17.3980 31.8993 23.9027 20.6725 396.2853 49.6229 4.2347 11.3369 23.1955 413.5458 7.9412 60.2341 40.8730 43.0108 14.8854 11.1934 56.8131 20.1705 17.1093 66.6520 2.2943 21.6271 10.6905 5.3077 11.2159 12.1130 3.6628 6.5132 3.3782 3.8617 7.4883 3.8967 10.3823 5.3836 4.2290 0.7844 1.4537 0.7897 0.5600 397.8773 52.5150
0.3569 0.9947 1.5383 1.3499 2.1972 1.8069 3.0420 1.2284 1.8203 1.3194 2.5510 0.4214 2.0222 0.7355 1.6861 1.9269 2.0189 0.4675 0.4013 0.7726 2.5790 1.2365 0.3343 2.3373 1.8866 1.6464 1.3263 0.9762 2.3882 2.4788 0.9471 0.4662 5.5511 0.1703 2.1395 1.2521 1.4090 1.1997 0.3309 0.8065 0.6366 2.2305 0.8900 0.9676 3.2402 1.7437 0.3910 1.7517 2.6891 7.3324 6.8286 22.3816 4.7381 1.4406 2.3367 5.4518 5.4161 1.1636 2.7680 3.3008 0.7942 10.7832 2.3747 6.9565 1.4525 5.9911 1.1974 7.3471 16.9627 1.2141 2.9425 2.2345 1.6763 5.1490 1.1514 0.5274 5.2118 0.0947 0.6338 2.0014 10.1756 1.2390 3.3710 17.3012 1.9185 9.1136 8.9622 5.9042 10.3316 17.4928 2.2892 0.9045 5.2062 15.7104 9.5908 0.9942 1.9507 18.4252 20.2515 1.8593 3.0927 3.1015 4.9510 10.4756 5.9977 4.9422 3.8481 2.5608 3.2836 9.4308 28.1102 4.2177 12.2774 29.2583 7.4672 0.8805 0.7633 10.7875 3.3802 14.5722 14.4539 1.2973 4.0946 1.9953 2.6995 1.1822 0.3003 12.8475 0.7372 3.3042 4.0416 2.8503 0.4257 22.0823 20.0314 15.9808 17.9860 4.1999 10.8678 3.1075 3.0737 5.3405 2.4608 4.7516 4.5042 3.2235 6.1141 6.1615 8.1444 27.0490 233.6042 108.2936 2.8793 58.6378 89.5271 46.7365 142.5180 82.6532 189.8561 53.1317 82.0938 82.9630 22.4173 86.1311 43.7743 93.4587 97.9443 67.0419 59.8933 27.1240 54.1482 31.5879 41.1926 56.0351 51.8517 64.9525 87.1260 34.5093 185.9120 49.4448 93.1257 102.2079 22.0630
0.7468 0.7282 0.7369 0.6350 0.7499 0.7491 0.7489 0.7256 0.7318 0.7494 0.7500 0.4500 0.6320 0.4315 0.7491 0.3852 0.6788 0.6673 0.3788 0.6164 0.7410 0.2912 0.7270 0.3885 0.2581 0.1397 0.5472 0.6853 0.5227 0.7152 0.4700 0.1340 0.2754 0.5249 0.2834 0.4704 0.3601 0.4379 0.6643 0.3200 0.7384 0.1669 0.3562 0.3966 0.3053 0.7343 0.7239 0.5457 0.5906 0.7489 0.2769 0.0789 0.0614 0.0934 0.3560 0.0934 0.1117 0.3835 0.6534 0.0733 0.7500 0.0588 0.3273 0.5329 0.3857 0.1604 0.7495 0.2600 0.0560 0.7248 0.7401 0.6358 0.7447 0.0404 0.7258 0.7500 0.4292 0.4580 0.6241 0.4065 0.6939 0.1477 0.1635 0.1582 0.1026 0.6842 0.7500 0.7481 0.1758 0.3054 0.7201 0.3671 0.3646 0.2701 0.7318 0.7491 0.1644 0.0594 0.3025 0.7500 0.2583 0.1161 0.7116 0.0890 0.1459 0.7124 0.6276 0.7488 0.5894 0.7315 0.5849 0.0520 0.7188 0.2573 0.4856 0.7477 0.5406 0.1905 0.6761 0.6702 0.3751 0.4166 0.3981 0.7444 0.7425 0.7499 0.7067 0.2764 0.3770 0.7177 0.2816 0.6572 0.4839 0.7500 0.7086 0.7454 0.7251 0.4907 0.6315 0.6011 0.7378 0.7500 0.6349 0.5951 0.2666 0.5059 0.5100 0.2958 0.6699 0.6461 0.4172 0.2624 0.6752 0.2725 0.2645 0.7490 0.0940 0.1537 0.2557 0.7500 0.1962 0.7341 0.7149 0.0527 0.0866 0.2542 0.5276 0.6604 0.1334 0.7221 0.1669 0.7343 0.4580 0.3714 0.3806 0.7062 0.3169 0.7133 0.1484 0.2175 0.1329 0.2698 0.1626
0.8550 0.8427 0.8485 0.7767 0.8571 0.8565 0.8564 0.8410 0.8451 0.8567 0.8571 0.6207 0.7745 0.6029 0.8566 0.5561 0.8087 0.8005 0.5494 0.7627 0.8512 0.4510 0.8419 0.5596 0.4103 0.2452 0.7073 0.8133 0.6865 0.8340 0.6395 0.2363 0.4318 0.6884 0.4416 0.6398 0.5295 0.6091 0.7983 0.4848 0.8495 0.2861 0.5253 0.5679 0.4678 0.8468 0.8398 0.7061 0.7426 0.8565 0.4337 0.1463 0.1157 0.1708 0.5251 0.1709 0.2009 0.5544 0.7904 0.1365 0.8571 0.1111 0.4932 0.6953 0.5566 0.2765 0.8568 0.4127 0.1061 0.8404 0.8506 0.7773 0.8537 0.0776 0.8411 0.8571 0.6006 0.6283 0.7686 0.5780 0.8193 0.2574 0.2811 0.2731 0.1861 0.8125 0.8571 0.8559 0.2990 0.4679 0.8373 0.5370 0.5344 0.4253 0.8451 0.8566 0.2824 0.1122 0.4645 0.8571 0.4106 0.2080 0.8315 0.1634 0.2547 0.8320 0.7712 0.8563 0.7417 0.8449 0.7381 0.0988 0.8364 0.4092 0.6538 0.8556 0.7018 0.3200 0.8068 0.8026 0.5455 0.5882 0.5694 0.8534 0.8522 0.8571 0.8281 0.4331 0.5476 0.8357 0.4394 0.7931 0.6522 0.8571 0.8295 0.8541 0.8406 0.6584 0.7741 0.7509 0.8491 0.8571 0.7767 0.7462 0.4210 0.6719 0.6755 0.4565 0.8023 0.7850 0.5887 0.4158 0.8061 0.4282 0.4183 0.8565 0.1719 0.2665 0.4073 0.8571 0.3280 0.8466 0.8337 0.1002 0.1594 0.4053 0.6908 0.7955 0.2354 0.8386 0.2860 0.8468 0.6282 0.5416 0.5513 0.8278 0.4813 0.8327 0.2585 0.3572 0.2347 0.4249 0.2797
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
6 6 6 6 6 6 6 1 6 7 6 8 6 6 6 6 6 6 16 8 8 7 6 6 6 6 6 7 1 6 6 6 6 17 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 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
7335.4588 39288.2064 42300.0502
0.99997 -0.00166 -0.00793 0.00169 0.99999 0.00298 0.00792 -0.00299 0.99996
1
0.01181 0.00220 0.00205
0.24603 0.04594 0.04267
16.44 21.29 30.48 40.79 51.50 65.76 72.07 94.38 106.67 113.34 117.82 150.92 178.53 192.99 230.50 254.65 275.66 285.22 304.54 312.25 371.98 387.26 407.96 418.00 431.00 458.56 472.02 516.05 549.80 562.57 578.81 599.78 638.94 654.45 666.81 698.11 703.49 715.19 738.91 760.27 766.09 789.12 801.25 827.56 893.76 915.45 932.40 944.13 967.46 994.15 1056.26 1095.57 1124.84 1129.07 1173.42 1190.50 1238.04 1241.40 1251.99 1257.98 1286.21 1296.74 1307.44 1337.58 1355.36 1358.83 1380.89 1403.72 1413.58 1415.82 1429.02 1449.08 1482.44 1494.88 1525.13 1526.93 1552.23 1588.31 1595.98 1599.99 1616.25 1618.52 1621.67 1642.10 1646.68 1656.55 1666.49 1668.99 1674.69 1680.43 1718.96 1727.51 1739.51 1745.58 1751.50 1792.49 1803.45 1822.17 1848.47 1861.19 1867.75 1883.48 1894.04 1896.12 1908.75 1932.45 1948.14 1964.57 1968.98 2024.00 2033.86 2041.22 2055.49 2056.85 2086.15 2093.70 2118.92 2124.94 2128.04 2130.92 2151.93 2152.29 2157.05 2196.03 2205.11 2209.87 2210.49 2218.57 2232.79 2246.31 2251.33 2260.04 2316.80 2338.68 2348.34 2348.96 2352.51 2365.21 2367.14 2370.69 2375.04 2376.40 2395.60 2397.86 2406.27 2409.73 2474.07 2534.25 2548.34 2587.75 2604.75 2694.73 4552.39 4559.37 4590.32 4631.73 4632.58 4668.35 4681.99 4690.51 4690.78 4701.30 4704.35 4711.24 4749.67 4753.80 4769.92 4775.94 4782.46 4802.64 4804.04 4845.38 4855.40 4861.40 4862.88 4878.14 4896.42 4905.03 4912.81 4921.48 4926.22 5189.34 5613.39
0.573389
0.601195
0.602139
0.509905
-2171.009328
-2170.981523
-2170.980579
-2171.072813
3.093544D-04
MUNgauss
RevisionA2.0
retrievium
09-Jan-2021
DUDE c1ccc(c(c1)[C@@H](CNC(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3)[NH+]4CCCC4)Cl C12915219
RHF
6-31G(d)
(6D,10F)
C1
476.177467
|X|Y|Z|
141.622833 54.787031 36.975335
65.953987
28
|36.858105|
|13.747629|36.858105|
|7.955113|13.791804|36.858105|
|6.901099|7.957065|13.746763|36.858105|
|7.863242|6.804401|7.860558|13.684881|36.858105|
|13.793441|7.959604|6.903736|7.998819|13.662236|36.858105|
|4.988694|4.410714|4.988980|7.510099|12.535548|7.495010|36.858105|
|4.194013|3.981694|4.759264|7.255209|8.939778|5.615097|17.668887|0.500000|
|4.193175|3.738281|4.100328|5.524757|7.472172|5.753366|12.327322|0.250367|36.858105|
|4.451530|3.773297|3.853078|4.726391|6.325588|5.979845|7.438075|0.155149|13.160936|53.358707|
|4.167229|3.393313|3.303366|3.857387|5.132414|5.475702|5.857522|0.125363|7.736178|19.268408|36.858105|
|3.951324|3.201244|3.121220|3.671569|4.964963|5.281232|6.023546|0.128940|6.847021|11.636427|15.649407|73.516695|
|3.702659|3.055406|2.884533|3.176121|3.918502|4.380327|4.087424|0.093732|5.016852|10.665354|12.766681|14.305149|36.858105|
|3.471926|2.832141|2.606008|2.793626|3.396558|3.947454|3.456650|0.080786|3.879435|7.130572|7.727976|12.035614|13.705057|36.858105|
|2.983681|2.510345|2.298422|2.400113|2.798900|3.210953|2.792130|0.067293|3.094934|5.403913|5.083876|8.085733|7.926034|13.779528|36.858105|
|2.750754|2.385577|2.209819|2.291897|2.605662|2.910515|2.590340|0.063367|2.942172|5.137253|4.476619|6.800466|6.891237|7.963736|13.735396|36.858105|
|2.851262|2.506587|2.365337|2.482371|2.811530|3.060740|2.818901|0.068914|3.346567|6.060417|5.025207|7.122976|7.922096|6.857852|7.898863|13.740622|36.858105|
|3.273744|2.830945|2.708038|2.928825|3.423171|3.683896|3.510071|0.083673|4.414315|8.895134|7.530055|9.402842|13.694704|7.916492|6.858562|7.964140|13.773386|36.858105|
|2.280897|2.034095|1.885980|1.920120|2.120359|2.339922|2.090031|0.052322|2.313254|3.813471|3.152564|5.027770|4.185031|4.716597|6.923092|10.656255|6.927955|4.717751|388.023441|
|2.211538|2.012606|1.876944|1.894659|2.054485|2.239363|2.007119|0.050676|2.234013|3.654671|2.894129|4.543721|3.717517|3.860167|4.993503|7.399207|6.535738|4.453221|94.900447|73.516695|
|2.277708|2.018017|1.844250|1.857806|2.050974|2.300922|1.997545|0.050007|2.151700|3.489874|2.904931|4.771874|3.717001|4.445168|6.516490|7.398744|5.001116|3.864066|94.908711|13.587216|73.516695|
|1.974131|1.778427|1.676556|1.725418|1.900554|2.053530|1.916177|0.048509|2.128207|3.424323|2.830587|4.630677|3.606062|3.998458|5.369040|6.922404|5.352504|3.988155|83.311224|13.722099|13.722021|53.358707|
|1.856426|1.693914|1.621238|1.680195|1.837165|1.945209|1.874609|0.047871|2.116304|3.374935|2.725570|4.419735|3.392681|3.514507|4.308933|5.571693|5.149317|3.921973|50.759546|11.647741|8.851566|17.655503|36.858105|
|1.619691|1.492455|1.435568|1.484221|1.608377|1.689565|1.645839|0.042501|1.832957|2.845240|2.271820|3.771209|2.702992|2.809702|3.309624|3.906922|3.648945|3.004860|34.578127|8.203702|7.015623|10.596665|12.482595|36.858105|
|1.565508|1.435054|1.379105|1.430652|1.559246|1.640987|1.606127|0.041494|1.770389|2.722574|2.207230|3.749222|2.589611|2.766676|3.233043|3.569096|3.222373|2.756960|30.077849|6.621605|6.621129|9.009225|7.547744|12.462272|36.858105|
|1.645097|1.494482|1.420490|1.465959|1.606403|1.715432|1.640194|0.042094|1.785980|2.764222|2.276484|3.898534|2.702043|3.013473|3.659632|3.905892|3.299866|2.800763|34.576925|7.016511|8.202861|10.596897|6.511985|7.589779|12.462254|36.858105|
|1.894515|1.696843|1.599852|1.654130|1.834261|1.984525|1.866383|0.047298|2.045681|3.243434|2.733564|4.626225|3.390846|3.934634|5.169559|5.568653|4.293124|3.501718|50.752718|8.851273|11.648474|17.654411|7.676098|6.511796|7.547768|12.482690|36.858105|
|4.395922|3.736549|3.936796|5.163819|7.580510|6.335986|12.620031|0.257438|7.495438|7.906687|5.625083|12.341667|3.952831|3.549415|2.826619|2.535472|2.665047|3.245989|14.604508|3.433458|3.541931|2.593801|1.844533|1.631373|1.618610|1.667569|1.896740|53.358707|
|4.557225|3.684841|3.696041|4.602103|6.808151|6.681893|9.303224|0.183930|7.154452|8.829915|7.111818|18.034789|4.735165|4.300670|3.283671|2.863841|2.974842|3.670520|16.133011|3.736985|3.922737|2.848243|2.004256|1.756646|1.748809|1.816303|2.093200|25.593849|0.500000|
|4.376435|3.801090|3.962816|4.935539|6.474377|5.794273|7.488189|0.190400|4.866949|5.603647|4.066893|8.529771|3.165658|2.992961|2.474400|2.217849|2.280817|2.669308|13.149729|3.097423|3.248924|2.334838|1.647590|1.474753|1.470497|1.525457|1.718372|17.131923|0.252574|36.858105|
|3.271128|2.919309|3.015411|3.566651|4.289727|4.004020|5.066645|0.138131|3.864828|4.560939|3.430868|7.357362|2.769807|2.684398|2.258972|2.021328|2.053853|2.358879|12.175875|2.850145|3.019545|2.202781|1.558334|1.411928|1.424311|1.475918|1.644629|10.629501|0.182825|12.370859|36.858105|
|2.956304|2.622358|2.709893|3.230227|3.942720|3.666135|5.067546|0.135787|4.234754|4.967337|3.837741|8.635221|3.029871|2.905794|2.411080|2.152008|2.198072|2.553720|12.819855|2.980591|3.143199|2.350451|1.675113|1.515876|1.536926|1.582636|1.765459|10.968024|0.201077|7.797271|12.416347|36.858105|
|3.267230|2.904720|3.085857|3.874288|4.919724|4.244621|7.504560|0.200060|6.179928|6.495617|4.740907|10.526300|3.489255|3.162210|2.574056|2.332631|2.451200|2.942510|13.633892|3.200258|3.285476|2.482167|1.787630|1.599536|1.600609|1.632772|1.833861|17.243634|0.263303|7.939933|7.936116|12.534243|36.858105|
|4.227445|4.790212|7.107832|10.904049|6.946649|4.745520|6.160076|0.207968|4.972139|5.378436|3.217779|5.505632|2.682947|2.355946|2.059573|1.998709|2.182041|2.546151|12.119743|3.013648|2.906513|2.126403|1.545822|1.381316|1.331240|1.347699|1.499639|5.976804|0.104910|4.178957|3.277070|3.036846|3.689726|448.794386|
|17.737512|8.902926|5.652133|4.968196|5.619173|8.942823|4.078129|0.096531|3.594221|5.387993|3.924269|6.663057|3.680506|3.616975|3.169758|2.880335|2.901731|3.239096|17.122942|4.114903|4.362776|2.797968|1.903093|1.658237|1.606575|1.707441|1.977642|5.201726|0.113719|3.840909|3.009388|2.744563|2.944744|27.405656|0.500000|
|8.900295|17.737807|8.949409|5.659151|4.917882|5.653181|3.532378|0.090651|3.106434|4.323002|2.921239|4.911175|2.723055|2.574087|2.342031|2.245335|2.335227|2.568757|13.922743|3.470006|3.484011|2.323753|1.621437|1.436291|1.378862|1.439284|1.625694|4.222475|0.085664|3.193187|2.556829|2.306249|2.503018|31.804072|0.214002|0.500000|
|5.648690|8.907363|17.756576|8.947667|5.624697|4.971139|4.083563|0.113395|3.494533|4.444626|2.823275|4.755317|2.516843|2.289036|2.056064|2.000628|2.141858|2.411775|12.362660|3.103620|3.020464|2.117363|1.512971|1.349747|1.294200|1.327466|1.482127|4.511272|0.086090|3.370429|2.676404|2.416729|2.719149|54.996291|0.124059|0.214953|0.500000|
|9.001938|5.672865|4.968793|5.664105|8.887331|17.724548|6.936361|0.141214|5.726570|8.761860|6.724900|12.155785|5.205627|4.821353|3.724692|3.240210|3.337404|4.065291|18.059409|4.222983|4.464014|3.030094|2.085253|1.799934|1.761783|1.856879|2.174205|9.341148|0.232580|5.940204|4.235471|4.005724|4.556670|31.318862|0.217911|0.124627|0.107845|0.500000|
|3.444743|3.106828|3.372288|4.344474|5.478082|4.498804|8.778826|0.213405|17.620163|12.485123|6.931194|11.987721|4.651471|3.680002|2.959164|2.809636|3.171065|4.112129|15.853220|3.800941|3.673570|2.855863|2.107608|1.840304|1.791651|1.793306|2.038601|9.604805|0.186004|4.577016|3.911574|4.603920|7.135805|33.752540|0.084702|0.073701|0.082322|0.129219|0.500000|
|3.949437|3.729839|4.277690|5.800794|6.774724|5.054288|9.031195|0.230272|17.624784|12.717878|5.775404|8.884538|4.282832|3.357671|2.791366|2.734899|3.161781|4.069677|15.622931|3.850724|3.611244|2.750355|2.032162|1.767844|1.690390|1.691476|1.919675|7.608067|0.144100|4.107508|3.330190|3.539566|4.866216|45.923222|0.093284|0.086737|0.103757|0.131240|0.305120|0.500000|
|4.415115|3.854518|3.922444|4.624295|5.692605|5.496036|5.918454|0.132761|9.072887|26.096448|9.418754|10.912468|7.421519|4.932260|3.947286|3.945315|4.897757|7.335447|20.851198|5.128463|4.696290|3.520480|2.568517|2.144852|2.017187|2.037982|2.392450|6.243670|0.137448|3.515081|2.896443|3.078067|3.861228|31.148641|0.109615|0.091169|0.093361|0.155026|0.187817|0.237990|0.500000|
|3.561403|2.855024|2.614109|2.815629|3.481290|4.115981|3.567714|0.082915|3.813504|6.622740|7.222111|13.465344|8.928242|17.760625|8.924800|5.656570|4.947542|5.643379|27.724737|5.752542|6.904232|4.676096|3.027456|2.515379|2.536937|2.787325|3.533369|5.265607|0.134717|3.302538|2.988638|3.238439|3.421034|18.936064|0.103881|0.071779|0.063459|0.145854|0.101395|0.089917|0.121687|0.500000|
|2.768447|2.341404|2.129818|2.200170|2.538940|2.923035|2.516772|0.061338|2.707771|4.529212|4.140586|6.981632|5.639304|8.914198|17.761736|8.919872|5.635563|4.948438|47.102983|8.184380|13.282246|7.246717|4.044558|3.236020|3.266585|3.890832|5.588030|3.533072|0.083200|2.333174|2.161812|2.287091|2.380602|15.218021|0.083042|0.061407|0.053252|0.093786|0.072413|0.068179|0.091051|0.214446|0.500000|
|2.585574|2.334119|2.224583|2.313824|2.554479|2.727312|2.551188|0.063537|3.019269|5.244409|4.085044|5.943904|5.637187|4.947848|5.634848|8.920017|17.763104|8.913466|47.140523|13.349368|8.199909|7.215452|5.548585|3.871744|3.251124|3.223839|4.027200|3.243856|0.072384|2.063596|1.867959|1.988650|2.215181|16.631038|0.072662|0.061073|0.056748|0.080482|0.079846|0.081559|0.120233|0.107494|0.124172|0.500000|
|3.187907|2.836761|2.789604|3.057076|3.507256|3.604124|3.648774|0.088207|4.839597|9.693773|6.868819|8.609346|8.845265|5.622776|4.945819|5.672614|8.989574|17.728425|27.823253|6.947925|5.768818|4.679759|3.536032|2.787765|2.533454|2.512193|3.023102|4.407230|0.098746|2.636338|2.319695|2.513732|2.963766|21.829972|0.085270|0.071164|0.069519|0.106346|0.124676|0.129493|0.246470|0.123814|0.107468|0.216696|0.500000|
|1.919654|1.744293|1.681270|1.763005|1.943811|2.042675|2.013548|0.051299|2.308890|3.704594|3.021310|4.878675|3.785730|3.835037|4.545929|5.769839|5.641518|4.417320|43.136690|9.648317|7.800656|12.318653|17.470456|8.827176|6.756249|5.682733|6.867337|2.700916|0.060094|1.749588|1.657690|1.803762|1.939425|13.065031|0.054204|0.045977|0.043419|0.061155|0.064569|0.061222|0.077747|0.090842|0.114367|0.163528|0.110636|0.500000|
|1.879402|1.728402|1.655807|1.706723|1.850084|1.953872|1.871395|0.047886|2.120956|3.390398|2.677735|4.273503|3.323245|3.336483|4.022519|5.416470|5.389109|3.995530|49.990189|14.159586|8.447153|12.465776|17.673057|8.853842|5.511132|4.909743|5.624768|2.470085|0.054441|1.621646|1.521318|1.623898|1.746228|12.619723|0.053399|0.046112|0.043071|0.057572|0.058144|0.057256|0.073008|0.079311|0.102875|0.177593|0.102358|0.300466|0.500000|
|1.551798|1.440066|1.396713|1.448991|1.562437|1.623664|1.608409|0.041791|1.801642|2.770963|2.182421|3.617873|2.551381|2.584692|2.945548|3.449347|3.384483|2.862223|28.543005|7.094484|5.851256|7.676392|8.913546|17.546703|8.797379|5.507935|4.881422|2.158907|0.047123|1.430477|1.372178|1.477583|1.566479|10.933641|0.043795|0.038450|0.036615|0.047751|0.050537|0.048602|0.058145|0.064548|0.078747|0.101555|0.075610|0.216568|0.212270|0.500000|
|1.562855|1.447202|1.386872|1.422054|1.530331|1.612864|1.550513|0.040130|1.710778|2.643589|2.092811|3.476732|2.472570|2.580186|3.050446|3.591020|3.328101|2.739264|33.608336|8.347754|7.052893|9.504828|8.917943|17.550908|8.838921|6.815788|5.711959|2.086223|0.045687|1.397503|1.335371|1.420833|1.494087|10.612581|0.044646|0.038946|0.036353|0.047471|0.047376|0.046055|0.055629|0.064605|0.084105|0.099097|0.070874|0.174091|0.218652|0.302351|0.500000|
|1.588765|1.452783|1.403533|1.468082|1.608589|1.683001|1.676458|0.043317|1.860225|2.854350|2.329071|3.979674|2.715048|2.879634|3.285359|3.557530|3.272001|2.866823|27.779194|6.078657|6.078852|7.854191|6.774009|8.845914|17.496658|8.845995|6.774247|2.310850|0.051029|1.531510|1.490877|1.625800|1.695520|11.007352|0.045031|0.038551|0.036510|0.050384|0.052821|0.049105|0.058259|0.073583|0.090847|0.090330|0.073387|0.198093|0.139006|0.214846|0.173567|0.500000|
|1.438017|1.327142|1.278862|1.323253|1.432646|1.501040|1.474373|0.038338|1.613295|2.448957|1.964423|3.360653|2.257997|2.394660|2.740118|2.975177|2.732668|2.387391|24.778743|5.648071|5.647433|6.724313|5.499718|8.824766|17.562360|8.824580|5.499684|2.023995|0.044335|1.361167|1.325126|1.425171|1.476623|9.946027|0.040946|0.035549|0.033494|0.044510|0.045419|0.042985|0.050362|0.061881|0.077382|0.077078|0.061809|0.138854|0.123612|0.210047|0.214529|0.303310|0.500000|
|1.590559|1.443181|1.373168|1.420232|1.559334|1.663486|1.599413|0.041135|1.727125|2.646133|2.189497|3.816139|2.549997|2.870572|3.394278|3.448105|2.936870|2.575956|28.541619|5.851721|7.094177|7.676482|4.881489|5.507967|8.797503|17.546740|8.913794|2.238049|0.049758|1.512291|1.477204|1.588067|1.621009|10.501172|0.045857|0.038578|0.035643|0.050175|0.048432|0.045227|0.053630|0.075606|0.102084|0.078465|0.064418|0.127468|0.107882|0.123168|0.139360|0.214851|0.210046|0.500000|
|1.586882|1.449152|1.372556|1.405133|1.528543|1.636541|1.545545|0.039769|1.670434|2.574903|2.096654|3.581233|2.471814|2.744318|3.334138|3.590202|3.044325|2.574407|33.607527|7.054770|8.345476|9.505145|5.712258|6.815851|8.838918|17.550824|8.917680|2.129151|0.047113|1.442809|1.392150|1.478433|1.522539|10.363179|0.045956|0.039027|0.035759|0.048893|0.046278|0.044204|0.053070|0.070789|0.099408|0.083889|0.064588|0.131603|0.128971|0.139360|0.200217|0.173567|0.214525|0.302348|0.500000|
|1.947085|1.733647|1.618248|1.661777|1.845157|2.022027|1.857785|0.046939|2.005869|3.175816|2.690513|4.599164|3.320449|4.002134|5.400881|5.412067|4.012333|3.327421|49.982305|8.447467|14.160654|12.465762|5.624895|4.909607|5.511061|8.853545|17.673302|2.586488|0.058473|1.739434|1.662890|1.768544|1.820104|11.987704|0.057130|0.046326|0.041562|0.061815|0.055098|0.052101|0.064851|0.102034|0.178598|0.102603|0.079230|0.141473|0.127397|0.107880|0.128963|0.139009|0.123609|0.212268|0.218634|0.500000|
|1.964307|1.747660|1.656131|1.731302|1.940163|2.090992|2.002777|0.050557|2.213203|3.523667|3.032784|5.178122|3.782968|4.440906|5.677381|5.766143|4.522282|3.814561|43.131785|7.799244|9.650878|12.318185|6.867264|5.682723|6.756371|8.827133|17.471299|2.795252|0.063427|1.840244|1.769256|1.925161|2.002371|12.611337|0.056577|0.046110|0.042425|0.064262|0.061889|0.057092|0.071227|0.110791|0.165279|0.113708|0.090533|0.201845|0.141469|0.127469|0.131601|0.198103|0.138856|0.216567|0.174089|0.300480|0.500000|
|5.141462|4.231198|4.156766|4.893334|6.495299|6.750392|6.341260|0.152110|4.399551|5.454898|4.079651|8.479318|3.260571|3.163847|2.614239|2.311651|2.343364|2.717237|13.699698|3.211023|3.425842|2.404676|1.676865|1.496183|1.492349|1.562949|1.771364|12.251612|0.232623|17.688790|8.630666|6.001793|5.846558|30.936811|0.127380|0.098409|0.096350|0.198588|0.111583|0.104181|0.096628|0.098583|0.069038|0.058532|0.073277|0.049142|0.045845|0.040060|0.039531|0.042942|0.038312|0.043023|0.041207|0.050273|0.052448|0.500000|
|4.368789|4.035782|4.452127|5.733823|6.865561|5.548415|7.450772|0.216381|4.680348|5.215393|3.601717|7.131386|2.863241|2.670394|2.252075|2.058323|2.138526|2.488271|12.343396|2.944345|3.039392|2.189366|1.554914|1.396497|1.384060|1.428086|1.598372|12.308488|0.182142|17.653168|8.690353|5.950188|6.485402|40.420486|0.103363|0.093515|0.106062|0.143875|0.120006|0.115764|0.093507|0.079825|0.058910|0.054434|0.069387|0.045693|0.042805|0.037780|0.036897|0.039910|0.035717|0.039198|0.037691|0.044828|0.047214|0.302738|0.500000|
|3.141953|2.780452|2.790712|3.174337|3.756526|3.714025|4.149592|0.110500|3.309237|4.091825|3.158346|6.758118|2.633337|2.627148|2.234159|1.979523|1.979219|2.238154|12.031807|2.798952|3.019429|2.177102|1.527046|1.388868|1.409428|1.472146|1.638501|8.053400|0.154588|8.735467|17.620675|8.714979|5.744944|22.986476|0.082528|0.068746|0.069158|0.111045|0.092078|0.080141|0.073257|0.082473|0.060281|0.049937|0.060355|0.044884|0.041264|0.037328|0.036591|0.040865|0.036486|0.041126|0.038659|0.046373|0.048840|0.223024|0.182208|0.500000|
|2.954225|2.733572|2.888356|3.399547|3.869295|3.502988|4.502415|0.131429|3.486243|4.050199|2.965201|6.116128|2.440510|2.348805|2.013684|1.829937|1.869639|2.129266|11.166997|2.636715|2.763456|2.029030|1.444870|1.317815|1.326704|1.367188|1.509922|8.269719|0.139556|8.816632|17.600518|8.787391|6.549152|26.372521|0.075129|0.067181|0.072734|0.099096|0.098576|0.086413|0.072849|0.071278|0.053614|0.047767|0.058821|0.042583|0.039320|0.035733|0.034712|0.038522|0.034457|0.037998|0.035940|0.042288|0.044892|0.179925|0.228296|0.303279|0.500000|
|2.924976|2.541242|2.559462|2.982907|3.676668|3.603542|4.532532|0.115699|3.994909|4.982027|4.076633|9.648162|3.260010|3.218266|2.640679|2.308718|2.321100|2.684934|13.667655|3.134663|3.369749|2.513692|1.776022|1.603954|1.639919|1.701922|1.910214|9.455060|0.204249|6.455871|8.754792|17.566656|8.887069|21.922210|0.077128|0.062520|0.063208|0.113932|0.119834|0.091878|0.085507|0.102589|0.070062|0.057711|0.071975|0.053245|0.047433|0.043185|0.041629|0.048335|0.042088|0.047684|0.043949|0.053359|0.058331|0.156495|0.135734|0.220892|0.174777|0.500000|
|2.544607|2.309003|2.403511|2.823776|3.304067|3.055841|4.144172|0.116138|3.634056|4.278363|3.264146|7.053718|2.663489|2.561018|2.172920|1.963657|2.006628|2.300096|11.875443|2.771524|2.906674|2.203013|1.581490|1.445462|1.471076|1.505570|1.660260|7.803365|0.144519|5.671417|8.678058|17.615379|8.797689|22.115137|0.066061|0.057198|0.060657|0.090841|0.112062|0.087376|0.075259|0.078101|0.057583|0.050955|0.063339|0.047307|0.042534|0.039325|0.037630|0.043340|0.038103|0.042125|0.039071|0.046009|0.050243|0.127257|0.133934|0.191775|0.221038|0.302455|0.500000|
|3.053902|2.816560|3.090178|3.936962|4.707386|3.858393|7.151375|0.228137|5.842941|5.829932|4.011893|8.219508|3.059997|2.750386|2.295137|2.122986|2.252730|2.678335|12.594405|2.993595|3.024759|2.298788|1.670266|1.503979|1.497347|1.516213|1.686893|12.326567|0.183576|6.879877|6.865720|8.768706|17.597927|32.416910|0.075609|0.067662|0.076971|0.109296|0.188357|0.137692|0.099760|0.080800|0.059066|0.057442|0.076452|0.050167|0.045612|0.041163|0.039149|0.043956|0.038572|0.041724|0.039443|0.046354|0.050786|0.139976|0.181111|0.138480|0.183214|0.173615|0.215319|0.500000|
|3.068906|2.715840|2.853273|3.520932|4.437818|3.945347|6.605487|0.168508|6.657014|7.215579|5.434463|12.360687|3.902846|3.461194|2.781526|2.524563|2.677747|3.266325|14.559738|3.401281|3.466708|2.673958|1.939749|1.726988|1.729595|1.753695|1.977405|12.229317|0.236432|5.727969|5.667744|8.697664|17.702160|26.959975|0.077895|0.065543|0.070203|0.120255|0.243090|0.141142|0.116233|0.102849|0.070579|0.066816|0.091654|0.059176|0.052388|0.047090|0.044445|0.051325|0.044105|0.048309|0.045064|0.054026|0.060651|0.130878|0.135163|0.127133|0.134448|0.218602|0.197732|0.298722|0.500000|
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