Version2.1
2021-01-12T00:45:00Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
18-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[C@H](CNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)CCC3CCCC3)Oc4ccccc4Cl C39666412
RHF
6-31G(d)
(6D,7F)
C[C@H](CNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)CCC3CCCC3)Oc4ccccc4Cl
C01[X(C26H39Cl1N3O3)]
210
C1
577
C[C@@H](Oc1ccccc1Cl)CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)CCC1CCCC1
C[C@@H](Oc1ccccc1Cl)CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)CCC1CCCC1
C[C@H](CNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)CCC3CCCC3)Oc4ccccc4Cl
InChIKey=OOGJESICUKVCSS-TZIWHRDSSA-O
InChI=1S/C26H38ClN3O3/c1-19(33-23-9-5-4-8-22(23)27)16-29-25(32)21-17-30(18-26(21)12-14-28-15-13-26)24(31)11-10-20-6-2-3-7-20/h4-5,8-9,19-21,28H,2-3,6-7,10-18H2,1H3,(H,29,32)/p+1/t19-,21-/m1/s1
InChI=1/C26H38ClN3O3/c1-19(33-23-9-5-4-8-22(23)27)16-29-25(32)21-17-30(18-26(21)12-14-28-15-13-26)24(31)11-10-20-6-2-3-7-20/h4-5,8-9,19-21,28H,2-3,6-7,10-18H2,1H3,(H,29,32)/p+1/t19-,21-/m1/s1/fC26H39ClN3O3/h28-29H/q+1
C[C@H](CNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)CCC3CCCC3)Oc4ccccc4Cl
C01[X(C26H39Cl1N3O3)]
210
C01
577
C[C@@H](Oc1ccccc1Cl)CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)CCC1CCCC1
C[C@@H](O[C]1[CH][CH][CH][CH][C]1Cl)CNC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)CCC1CCCC1
C[C@H](CNC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)CCC3CCCC3)O[C]4[CH][CH][CH][CH][C]4Cl
InChIKey=MCZZMJDNKKBBPU-TZIWHRDSSA-N
InChI=1S/C26H39ClN3O3/c1-19(33-23-9-5-4-8-22(23)27)16-29-25(32)21-17-30(18-26(21)12-14-28-15-13-26)24(31)11-10-20-6-2-3-7-20/h4-5,8-9,19-21H,2-3,6-7,10-18,28H2,1H3,(H,29,32)/t19-,21-/m1/s1
InChI=1/C26H39ClN3O3/c1-19(33-23-9-5-4-8-22(23)27)16-29-25(32)21-17-30(18-26(21)12-14-28-15-13-26)24(31)11-10-20-6-2-3-7-20/h4-5,8-9,19-21H,2-3,6-7,10-18,28H2,1H3,(H,29,32)/t19-,21-/m1/s1/f/h29H
3775.5961741120
-1854.5488138
1-A
23879.1188
128
449
577
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11.92502
-11.1269 4.9757 -1.3413
12.2623
|XX|YY|ZZ|XY|XZ|YZ|
-160.9519 -171.5191 -187.9191 -28.4366 12.4459 -11.3977
|XX|YY|ZZ|XY|XZ|YZ|
12.5114 1.9443 -14.4557 -28.4366 12.4459 -11.3977
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-48.4944 27.8240 0.7884 -184.9401 14.6018 -76.8568 -49.6358 13.1768 -9.1650 6.4308
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-25670.7554 -3308.4658 -1547.0631 -455.5268 290.5704 -135.0987 -63.5690 45.1917 -40.0215 -4790.1197 -4607.8273 -843.7390 -79.1699 14.4223 -14.9171
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210
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10.9120 17.6979 26.0717 28.7673 34.8654 35.8724 40.9324 45.0375 58.7619 64.9860 82.2470 91.6447 100.4057 113.3480 124.5236 137.7387 142.7935 168.5145 175.4787 186.7859 201.3002 204.1064 220.8855 229.8144 238.5838 244.0388 267.5238 270.4687 283.7825 300.1114 309.9414 340.9174 350.6125 380.4345 402.4836 422.7342 430.9239 446.1997 464.6044 478.0565 488.4509 497.8316 503.3474 516.2131 536.6332 560.3216 579.5848 595.9751 610.3697 622.7148 632.6446 661.1526 667.1408 671.3338 727.4267 758.4384 794.5797 803.2448 827.0469 830.0213 851.8481 854.3522 865.9770 868.0999 870.5252 881.5931 894.4795 920.5449 936.1423 937.8371 948.4519 959.6498 960.0209 975.1507 982.0761 1013.3049 1016.0494 1028.1296 1029.2772 1055.3497 1068.9464 1072.7984 1074.0026 1085.3221 1096.7883 1102.3562 1111.3524 1116.8747 1121.2009 1128.2989 1129.1233 1136.5500 1142.3200 1147.6843 1152.1053 1169.2542 1187.1925 1191.5151 1202.5736 1214.5800 1215.4379 1231.3178 1239.1204 1246.7728 1257.9907 1270.3436 1282.0213 1288.5629 1320.3911 1322.8396 1329.4364 1329.5718 1337.9139 1345.1410 1348.9008 1366.4137 1377.4508 1391.8520 1401.1912 1402.8405 1407.3178 1427.3627 1430.6793 1438.1145 1443.6093 1448.3736 1453.3869 1455.9439 1460.0915 1468.3126 1476.8827 1480.1553 1485.9802 1486.5235 1498.0416 1510.5733 1525.8657 1536.8471 1541.4113 1549.7326 1552.7939 1558.0766 1563.7525 1572.6255 1573.4114 1577.5087 1587.5455 1590.6717 1607.2355 1613.5524 1620.9866 1624.0302 1632.0438 1635.6092 1636.6135 1640.5546 1643.9003 1644.2616 1646.0786 1647.3698 1659.3041 1660.1302 1672.5218 1678.7084 1691.0987 1712.9863 1767.0021 1785.1560 1817.8983 1932.0495 1940.0118 3157.0381 3191.5405 3193.8820 3197.3002 3202.2624 3211.1952 3219.2693 3221.5396 3225.0032 3229.5325 3232.7551 3238.4111 3240.2635 3249.2331 3251.3720 3257.3743 3263.6826 3265.3431 3267.8044 3275.5543 3276.2858 3282.2272 3287.4235 3289.7026 3293.7743 3300.4597 3306.0610 3307.2946 3309.7501 3324.0317 3339.6192 3343.6186 3378.4421 3391.0968 3403.2139 3421.1871 3654.4278 3728.1724 3901.5016
5.6822 2.4067 3.6497 4.5390 4.7361 2.2949 7.2904 5.5801 4.8645 4.4569 4.4033 4.4709 3.6355 3.6165 2.9073 3.2579 4.3564 4.5531 3.1863 3.8211 3.6855 3.1132 2.5877 1.5156 1.8408 2.3173 5.5797 3.3678 2.6226 4.5657 4.4713 3.6121 3.8913 2.0151 4.1086 2.7926 2.5535 2.8894 2.1119 3.2032 2.9745 2.0539 3.3841 1.8891 4.0338 3.2709 2.9288 2.7298 3.6610 2.5281 3.1910 4.5974 2.8653 2.8685 3.2817 5.8112 3.5542 4.4946 2.2980 1.6938 1.7411 2.6605 2.0584 1.9257 1.8060 2.5801 2.0366 2.8161 3.1739 1.5899 2.0460 2.4482 2.3740 2.5470 1.4271 2.3209 2.0811 2.0493 1.7001 2.1259 1.9365 1.3503 2.3362 1.3499 2.2051 1.9351 1.8737 1.9845 1.3345 2.9451 1.7469 1.8705 3.0492 2.3734 2.3864 2.9536 2.0968 2.9948 2.7062 3.1337 2.8183 2.7331 1.8419 1.4279 1.8438 1.3307 1.4273 2.0458 1.8844 1.3991 1.1743 1.4584 1.3337 1.3298 1.8131 1.4423 2.1746 1.2948 1.8370 1.6679 1.4594 1.3303 1.4255 1.8856 1.3335 1.2965 1.2621 1.2720 1.1894 1.4445 1.3066 1.2997 1.4191 1.3858 1.3908 1.4970 1.5453 1.6140 1.2489 1.4601 1.7218 1.2238 1.5565 1.4721 1.2610 1.5082 1.3926 2.2535 2.0309 1.1333 1.1046 1.0961 1.0812 1.0698 1.1052 1.0841 1.0699 1.1000 1.0936 1.0983 2.3559 1.1282 1.1097 1.0905 1.0945 2.0092 5.6180 5.2320 1.0845 8.7772 11.7005 1.0847 1.0678 1.0751 1.0665 1.0630 1.0686 1.0852 1.0365 1.0623 1.0846 1.0866 1.0947 1.0627 1.0622 1.0963 1.0993 1.0631 1.0610 1.1048 1.0749 1.1057 1.0635 1.0907 1.1004 1.1026 1.1062 1.0966 1.0944 1.1012 1.1038 1.1112 1.1109 1.0891 1.0932 1.0976 1.0933 1.0600 1.0921 1.0797
0.0004 0.0004 0.0015 0.0022 0.0034 0.0017 0.0072 0.0067 0.0099 0.0111 0.0175 0.0221 0.0216 0.0274 0.0266 0.0364 0.0523 0.0762 0.0578 0.0785 0.0880 0.0764 0.0744 0.0472 0.0617 0.0813 0.2353 0.1452 0.1244 0.2423 0.2531 0.2474 0.2818 0.1718 0.3921 0.2940 0.2794 0.3389 0.2686 0.4313 0.4181 0.2999 0.5052 0.2966 0.6844 0.6050 0.5797 0.5713 0.8036 0.5776 0.7525 1.1840 0.7514 0.7617 1.0231 1.9695 1.3221 1.7086 0.9261 0.6875 0.7444 1.1442 0.9095 0.8550 0.8064 1.1815 0.9601 1.4060 1.6388 0.8239 1.0844 1.3284 1.2891 1.4270 0.8109 1.4040 1.2658 1.2763 1.0612 1.3951 1.3037 0.9156 1.5877 0.9368 1.5629 1.3854 1.3635 1.4585 0.9884 2.2090 1.3122 1.4236 2.3443 1.8419 1.8663 2.3791 1.7412 2.5051 2.3058 2.7237 2.4530 2.4414 1.6663 1.3078 1.7192 1.2652 1.3821 2.0014 1.9357 1.4425 1.2229 1.5190 1.4066 1.4177 1.9437 1.5866 2.4310 1.4778 2.1250 1.9339 1.7030 1.5969 1.7190 2.2976 1.6373 1.6025 1.5708 1.5886 1.4940 1.8348 1.6791 1.6776 1.8463 1.8042 1.8389 2.0126 2.1198 2.2460 1.7483 2.0660 2.4460 1.7504 2.2425 2.1450 1.8393 2.2113 2.0679 3.3594 3.0909 1.7384 1.7101 1.7032 1.6968 1.6862 1.7442 1.7192 1.7035 1.7521 1.7459 1.7561 3.8218 1.8319 1.8289 1.8106 1.8441 3.4736 10.3349 9.8235 2.1117 19.3037 25.9455 6.3696 6.4080 6.4615 6.4238 6.4223 6.4925 6.6266 6.3378 6.5095 6.6647 6.6905 6.7643 6.5740 6.6072 6.8281 6.8720 6.6718 6.6652 6.9511 6.7950 6.9928 6.7504 6.9448 7.0165 7.0480 7.0997 7.0617 7.0532 7.1074 7.1859 7.3017 7.3174 7.3243 7.4068 7.4896 7.5395 8.3406 8.9438 9.6836
0.9443 0.2305 2.8758 0.4580 0.2435 2.5269 0.0565 2.5284 3.9730 3.4204 3.7735 3.1099 12.0665 7.8758 1.7361 4.4477 16.6091 0.5676 2.6882 14.0324 1.4324 1.8029 1.3949 0.2071 0.9681 1.6043 2.0006 2.0618 2.4384 8.9202 0.5879 10.0756 2.1891 4.1565 7.1340 5.7355 18.1827 5.5658 32.9533 2.3063 12.9920 41.9888 2.1194 42.1494 2.1139 3.3612 5.9206 10.1818 0.2378 7.0018 10.5621 9.3676 4.0127 0.1332 14.2351 22.5083 7.4548 2.6544 2.3895 3.9648 4.9309 1.7197 28.1512 2.5787 82.2386 4.6188 1.7618 1.0030 0.5950 10.9199 6.4799 0.5672 15.1181 6.9151 3.8007 16.8235 2.8428 12.7090 2.5875 20.8879 4.0554 0.9576 5.1181 4.9323 13.7462 9.5574 1.8854 0.6011 1.3479 17.6948 0.0114 2.3895 18.6182 2.6327 1.1410 11.5706 1.7524 41.2895 34.1165 11.5722 2.6636 25.8686 19.7959 6.2537 42.2618 1.0792 7.8276 25.6998 7.4708 8.4575 9.7405 1.5549 3.6060 66.7722 26.2080 0.0250 81.3674 44.8781 39.9963 50.1850 21.7325 7.2167 95.0835 158.6184 60.7709 5.5561 4.7994 6.7079 21.5636 55.7255 10.5738 6.3894 28.7404 33.3009 4.0260 34.8550 11.9631 6.1694 16.7435 36.4629 65.0044 11.4192 14.3051 16.6483 21.4174 13.6792 47.8812 299.4694 30.7511 22.1209 7.3176 9.9311 0.5280 5.4607 11.4267 7.0440 9.9892 4.9865 6.0217 2.2683 146.7451 51.9816 0.2212 1.6646 19.9928 300.5178 1.9492 60.8723 80.7556 196.0616 323.2456 17.6590 28.0833 32.8557 43.0609 14.3164 27.7707 14.9326 11.6215 28.7966 36.4561 18.3274 56.1324 7.8372 29.5277 24.2592 21.2175 4.8389 22.9572 36.5205 1.5089 119.1612 4.0156 12.0377 4.7097 22.8889 11.2742 10.8098 22.4451 9.3851 20.9853 2.1523 9.1712 0.7402 3.3873 4.0064 2.2777 154.8659 105.9419 41.1676
0.2993 0.0913 0.1811 0.3519 1.6009 0.3378 1.6852 3.3998 0.4995 0.3856 0.5548 0.7776 0.3365 0.4694 0.0475 0.4206 0.6782 2.6291 0.4252 0.5701 1.9573 0.4891 0.7368 0.2474 0.6086 0.2643 1.9907 0.3082 0.3983 2.6785 1.7675 0.5046 0.6329 0.5313 1.5372 1.1570 0.7117 0.8747 0.3914 5.1687 3.0293 1.3164 0.7470 0.5489 2.6320 1.1475 2.4143 1.6409 0.4926 0.5230 1.5547 1.3381 3.3836 2.2319 5.1855 6.1078 2.5872 0.5873 0.6252 0.8965 1.5701 8.9830 3.3870 1.7343 5.2129 1.6350 1.8750 1.8932 22.3407 0.4223 12.4778 5.0359 1.8789 1.9524 1.3024 2.3799 2.2929 4.7800 3.9651 5.8573 0.5402 2.8558 0.7836 0.7404 6.8292 1.3245 7.7286 6.8989 0.8693 3.0586 6.8896 9.5044 16.0673 0.7378 1.8147 2.2914 9.7735 0.8711 8.1401 7.4947 14.6820 5.7070 2.7463 2.8756 0.9911 1.6217 2.0469 4.6339 3.8511 0.6895 0.1942 1.5705 7.1472 14.7814 1.4323 4.5862 3.9357 7.5788 5.2806 12.6352 3.6015 7.4878 9.0637 1.9573 1.4647 10.0557 2.9472 21.7848 6.7238 2.0589 2.8488 3.3089 3.2475 1.2795 2.4183 1.3315 2.4574 4.0892 6.5288 4.0262 2.1949 3.3424 0.7801 13.4111 2.1094 1.7421 0.4895 1.0884 1.1063 10.3721 5.1637 3.6096 22.7312 20.2911 1.6662 12.7857 11.4114 14.2593 1.7056 4.4067 2.3237 4.9197 6.6353 5.2038 10.0961 1.8564 7.9285 23.2884 4.0518 2.8548 9.2470 60.8095 8.6628 42.6722 50.9274 56.6254 51.8666 22.1107 90.9242 49.4557 77.2851 90.7862 23.7897 76.7714 81.4168 123.8531 132.5330 81.4845 105.1936 30.0895 90.9116 90.1689 67.5204 39.6844 73.0203 56.1081 33.5451 17.1272 49.4572 42.6319 48.7996 44.9707 42.2661 46.6479 77.5197 153.0652 81.9632 91.2780 52.3053 23.6883
0.7446 0.7492 0.7494 0.7255 0.7497 0.7472 0.7388 0.7447 0.7139 0.7498 0.7419 0.7498 0.7198 0.5919 0.7392 0.7263 0.7469 0.6962 0.2330 0.4308 0.1670 0.5742 0.1918 0.4108 0.3031 0.0834 0.7497 0.7318 0.3462 0.2407 0.7422 0.7361 0.7498 0.6396 0.3924 0.5383 0.7500 0.7474 0.7062 0.1466 0.1397 0.7202 0.2590 0.6465 0.7174 0.4606 0.1779 0.2205 0.5767 0.4278 0.7220 0.7497 0.7490 0.7300 0.0466 0.1360 0.0347 0.6165 0.2756 0.3451 0.3160 0.0811 0.1541 0.6877 0.0790 0.5888 0.6294 0.7462 0.0957 0.2291 0.1300 0.1470 0.7499 0.3573 0.6416 0.3728 0.7454 0.6460 0.5532 0.7475 0.7170 0.6899 0.5245 0.7044 0.3486 0.6874 0.3532 0.5047 0.1298 0.2793 0.7251 0.4292 0.1060 0.2833 0.1988 0.7497 0.7490 0.7251 0.5748 0.5218 0.3381 0.4051 0.7493 0.5821 0.2133 0.5618 0.6482 0.7424 0.7065 0.7448 0.6160 0.7487 0.6808 0.7051 0.3115 0.5883 0.5975 0.7333 0.1637 0.6780 0.6356 0.7463 0.2389 0.1831 0.7219 0.7479 0.6904 0.7437 0.7459 0.6739 0.7479 0.5535 0.7423 0.7321 0.7156 0.3671 0.6195 0.7488 0.7395 0.5961 0.7273 0.7366 0.3021 0.6521 0.7498 0.5579 0.6609 0.6688 0.6467 0.6467 0.6566 0.7291 0.7499 0.7125 0.6392 0.7258 0.7467 0.7063 0.3251 0.6594 0.5513 0.7435 0.7156 0.7428 0.7485 0.6346 0.6285 0.6440 0.7414 0.2215 0.3858 0.4160 0.6335 0.2182 0.2531 0.0554 0.4338 0.4882 0.0116 0.1320 0.2496 0.2911 0.4790 0.1300 0.1190 0.1654 0.3216 0.1118 0.0785 0.6658 0.3001 0.6930 0.1278 0.3238 0.7451 0.7149 0.7071 0.5643 0.3149 0.3496 0.6228 0.6795 0.7482 0.6879 0.6811 0.1587 0.1519 0.1483 0.6956 0.1728
0.8536 0.8566 0.8567 0.8409 0.8569 0.8553 0.8498 0.8536 0.8330 0.8570 0.8518 0.8570 0.8370 0.7437 0.8500 0.8415 0.8551 0.8209 0.3779 0.6022 0.2863 0.7295 0.3219 0.5824 0.4652 0.1540 0.8570 0.8452 0.5144 0.3880 0.8521 0.8480 0.8570 0.7802 0.5636 0.6998 0.8571 0.8555 0.8278 0.2558 0.2451 0.8373 0.4114 0.7853 0.8354 0.6307 0.3021 0.3614 0.7315 0.5992 0.8385 0.8570 0.8565 0.8440 0.0891 0.2395 0.0671 0.7628 0.4321 0.5131 0.4802 0.1500 0.2671 0.8150 0.1465 0.7412 0.7726 0.8547 0.1746 0.3728 0.2300 0.2563 0.8571 0.5265 0.7817 0.5431 0.8541 0.7850 0.7123 0.8555 0.8352 0.8165 0.6881 0.8266 0.5170 0.8147 0.5221 0.6708 0.2298 0.4367 0.8406 0.6006 0.1916 0.4416 0.3317 0.8569 0.8565 0.8406 0.7300 0.6857 0.5053 0.5766 0.8567 0.7359 0.3516 0.7194 0.7866 0.8522 0.8280 0.8538 0.7624 0.8563 0.8101 0.8271 0.4750 0.7408 0.7481 0.8461 0.2813 0.8081 0.7772 0.8547 0.3856 0.3096 0.8385 0.8557 0.8168 0.8530 0.8544 0.8052 0.8558 0.7126 0.8521 0.8453 0.8342 0.5371 0.7651 0.8564 0.8502 0.7469 0.8421 0.8484 0.4640 0.7894 0.8570 0.7162 0.7958 0.8015 0.7855 0.7855 0.7927 0.8433 0.8571 0.8321 0.7799 0.8411 0.8550 0.8279 0.4907 0.7947 0.7107 0.8529 0.8342 0.8524 0.8562 0.7764 0.7719 0.7835 0.8515 0.3627 0.5568 0.5876 0.7756 0.3582 0.4040 0.1050 0.6051 0.6561 0.0229 0.2331 0.3995 0.4509 0.6477 0.2302 0.2126 0.2838 0.4866 0.2012 0.1455 0.7994 0.4617 0.8186 0.2266 0.4892 0.8539 0.8337 0.8284 0.7214 0.4790 0.5180 0.7676 0.8092 0.8560 0.8151 0.8103 0.2740 0.2638 0.2583 0.8204 0.2947
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 66 67 68 69 70 71 72
6 6 1 6 7 6 8 6 1 6 7 6 6 6 6 7 1 1 6 6 6 8 6 6 6 6 6 6 6 8 6 6 6 6 6 6 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 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
6818.7899 37734.2724 40510.5253
0.99999 -0.00197 0.00319 0.00198 0.99999 -0.00476 -0.00318 0.00477 0.99998
1
0.01270 0.00230 0.00214
0.26467 0.04783 0.04455
15.70 25.46 37.51 41.39 50.16 51.61 58.89 64.80 84.55 93.50 118.34 131.86 144.46 163.08 179.16 198.18 205.45 242.45 252.47 268.74 289.63 293.66 317.81 330.65 343.27 351.12 384.91 389.14 408.30 431.79 445.94 490.50 504.45 547.36 579.08 608.22 620.00 641.98 668.46 687.82 702.77 716.27 724.20 742.72 772.10 806.18 833.89 857.48 878.19 895.95 910.23 951.25 959.87 965.90 1046.60 1091.22 1143.22 1155.69 1189.94 1194.22 1225.62 1229.22 1245.95 1249.00 1252.49 1268.42 1286.96 1324.46 1346.90 1349.34 1364.61 1380.72 1381.26 1403.02 1412.99 1457.92 1461.87 1479.25 1480.90 1518.41 1537.98 1543.52 1545.25 1561.54 1578.03 1586.04 1598.99 1606.93 1613.16 1623.37 1624.56 1635.24 1643.54 1651.26 1657.62 1682.30 1708.11 1714.32 1730.24 1747.51 1748.74 1771.59 1782.82 1793.83 1809.97 1827.74 1844.54 1853.95 1899.75 1903.27 1912.76 1912.96 1924.96 1935.36 1940.77 1965.96 1981.84 2002.56 2016.00 2018.37 2024.82 2053.66 2058.43 2069.13 2077.03 2083.89 2091.10 2094.78 2100.75 2112.57 2124.90 2129.61 2137.99 2138.78 2155.35 2173.38 2195.38 2211.18 2217.75 2229.72 2234.12 2241.72 2249.89 2262.66 2263.79 2269.68 2284.12 2288.62 2312.45 2321.54 2332.24 2336.62 2348.15 2353.28 2354.72 2360.39 2365.21 2365.73 2368.34 2370.20 2387.37 2388.56 2406.39 2415.29 2433.11 2464.61 2542.32 2568.44 2615.55 2779.79 2791.24 4542.27 4591.91 4595.28 4600.20 4607.34 4620.19 4631.81 4635.08 4640.06 4646.58 4651.21 4659.35 4662.02 4674.92 4678.00 4686.64 4695.71 4698.10 4701.64 4712.79 4713.84 4722.39 4729.87 4733.15 4739.01 4748.63 4756.68 4758.46 4761.99 4782.54 4804.97 4810.72 4860.82 4879.03 4896.47 4922.33 5257.91 5364.01 5613.39
0.681181
0.712185
0.713129
0.613896
-1853.867633
-1853.836629
-1853.835685
-1853.934918
3.328291D-04
MUNgauss
RevisionA2.0
retrievium
12-Jan-2021
DUDE C[C@H](CNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)CCC3CCCC3)Oc4ccccc4Cl C39666412
RHF
6-31G(d)
(6D,10F)
C1
476.267995
|X|Y|Z|
53.428670 36.000537 140.457775
64.646206
29
|36.858105|
|12.528030|36.858105|
|8.831927|17.649116|0.500000|
|7.552020|12.486718|0.249242|36.858105|
|4.985059|7.671390|0.194431|13.138107|53.358707|
|4.189067|6.075704|0.183748|7.768263|19.271793|36.858105|
|4.305240|6.005765|0.205153|6.849685|11.596724|15.819060|73.516695|
|3.210479|4.278406|0.126101|5.004666|10.653785|12.503418|14.195436|36.858105|
|3.031724|3.938514|0.110096|4.790834|10.253629|8.882272|10.519839|17.536809|0.500000|
|2.695259|3.373153|0.101403|3.838689|7.007396|7.464339|11.753351|12.417748|0.246806|36.858105|
|2.354780|2.882276|0.086120|3.124200|5.438659|5.178668|8.360511|8.129342|0.189271|13.079654|53.358707|
|2.427347|3.009273|0.088844|3.178323|5.583936|5.042532|7.753105|8.025304|0.197225|7.877630|17.933924|36.858105|
|3.005466|3.950119|0.118221|4.126453|7.712470|7.348737|10.424107|12.209344|0.247034|7.800944|11.045152|12.382699|36.858105|
|3.141887|4.105672|0.132164|3.934184|6.636684|6.401662|10.974694|7.399392|0.152462|6.102715|8.470486|7.509151|12.321934|36.858105|
|2.782179|3.451665|0.107786|3.181153|5.031407|4.323726|7.478092|4.831661|0.112999|4.249976|6.400668|5.985904|7.434969|12.502820|36.858105|
|2.893893|3.587071|0.106918|3.241201|5.061251|4.013024|6.616440|4.366631|0.109028|3.606007|5.262757|5.051948|6.466850|7.698156|12.671605|53.358707|
|2.607553|3.109616|0.091758|2.801926|4.248066|3.312029|5.567633|3.564122|0.091075|3.072904|4.537308|4.220169|4.905625|5.679651|9.172632|25.704343|0.500000|
|3.340074|4.210948|0.125746|3.614591|5.480867|4.212981|7.000100|4.268413|0.106424|3.439073|4.768829|4.337354|5.825862|7.063892|9.182806|25.621932|0.329039|0.500000|
|2.752851|3.428001|0.097729|3.286439|5.372123|4.131781|6.388021|4.841020|0.128945|3.826960|5.693984|5.946377|7.446036|6.487747|7.626517|17.260785|0.255024|0.255647|36.858105|
|3.102886|4.071627|0.114857|4.145509|7.502785|5.826584|8.178760|7.437781|0.201215|5.007627|6.993558|7.424365|12.392018|7.571383|6.499911|10.502828|0.158008|0.196987|12.505522|36.858105|
|2.031095|2.406244|0.071595|2.573644|4.257080|3.838718|6.517223|5.170469|0.130369|7.530568|18.986960|7.833726|5.248960|4.606544|3.886938|4.386464|0.080420|0.081020|3.409470|3.857648|36.858105|
|1.867306|2.186153|0.064609|2.295644|3.725400|3.236365|5.485225|4.207144|0.109522|5.292669|11.653070|7.073062|4.624869|4.153802|3.807697|4.349458|0.081655|0.078722|3.399481|3.633141|15.861390|73.516695|
|1.931237|2.245893|0.066846|2.428925|3.913202|3.498724|6.177921|4.325537|0.110349|6.487287|10.565515|5.011744|4.005308|3.704661|3.130349|3.603433|0.066896|0.068554|2.738209|3.093133|12.563995|14.137043|36.858105|
|1.680872|1.913071|0.056619|2.035105|3.181699|2.738895|4.882622|3.231576|0.084504|4.277391|6.854778|3.835367|3.128918|2.989454|2.677218|3.127447|0.059456|0.059435|2.354185|2.554347|7.511384|12.100859|12.463988|36.858105|
|1.586322|1.777215|0.052454|1.896325|2.902003|2.460864|4.463232|2.774164|0.073084|3.562652|5.185911|3.020535|2.615230|2.537955|2.276933|2.703101|0.051666|0.052237|2.016491|2.188186|4.880077|7.843731|7.467011|12.461248|36.858105|
|1.413499|1.563414|0.045933|1.648547|2.484253|2.064142|3.739872|2.291093|0.060936|2.796813|4.104409|2.530631|2.213064|2.172441|2.008668|2.413527|0.046780|0.046645|1.792318|1.903432|3.736202|6.470384|4.850002|7.430218|12.423475|36.858105|
|1.347433|1.474475|0.043104|1.561988|2.324512|1.907612|3.470675|2.070704|0.055511|2.483250|3.502280|2.188057|1.966206|1.928990|1.777519|2.164686|0.041984|0.042285|1.607316|1.714818|3.028115|5.144186|3.848257|4.995871|7.900843|12.432609|36.858105|
|1.408168|1.545167|0.044906|1.662784|2.488359|2.037150|3.675595|2.215858|0.060092|2.682651|3.693374|2.275242|2.050825|1.972266|1.787760|2.193720|0.042231|0.043020|1.647807|1.787131|3.147554|5.189925|4.110298|4.959311|7.733534|7.796589|12.308382|36.858105|
|1.557247|1.735539|0.050601|1.883954|2.878152|2.399366|4.293651|2.682039|0.072525|3.391965|4.714551|2.782242|2.450379|2.317728|2.063410|2.506357|0.047792|0.048855|1.897828|2.087782|4.170602|6.614289|6.023051|7.343907|12.368143|7.938942|7.704180|12.300174|36.858105|
|7.857006|13.343326|0.257252|8.082316|9.292602|5.380061|8.660033|4.235484|0.111436|3.234346|3.922237|3.160246|4.228052|4.281283|3.777079|5.795433|0.101491|0.145548|4.134872|4.839589|2.395041|3.938794|2.177697|1.866414|1.710969|1.515186|1.418410|1.480140|1.664829|73.516695|
|5.997793|7.847480|0.201894|5.278533|6.698181|4.399386|7.396886|3.746608|0.097001|2.964215|3.744121|3.082993|4.063254|4.390979|4.200127|6.822980|0.121330|0.186824|4.490493|4.738337|2.318550|3.882098|2.085445|1.810853|1.651442|1.475646|1.373603|1.417490|1.587476|25.381339|36.858105|
|5.483692|6.524547|0.200689|4.424223|5.611230|4.001947|7.241888|3.426211|0.086020|2.843067|3.623977|2.928070|3.764608|4.454169|4.413018|6.711400|0.122883|0.183490|4.016503|4.051168|2.279762|3.827520|2.066970|1.809361|1.656269|1.485793|1.381210|1.412039|1.573778|13.979572|13.669096|36.858105|
|4.005351|4.423453|0.132876|3.356611|4.409978|3.220894|5.816805|2.925367|0.074261|2.511121|3.313248|2.703056|3.321234|3.963795|4.335756|6.780276|0.134436|0.181476|3.860383|3.593065|2.131427|3.650837|1.924411|1.714318|1.566676|1.422040|1.317817|1.334598|1.478029|9.228737|7.879161|13.713867|36.858105|
|3.398294|3.725866|0.106184|2.987820|4.015952|2.884874|5.037498|2.720792|0.070796|2.331092|3.140417|2.618266|3.146257|3.571660|4.076659|6.984071|0.147870|0.183004|4.086985|3.583142|2.034214|3.537575|1.819156|1.633500|1.486205|1.357742|1.256270|1.271962|1.406630|8.177583|6.779585|7.898827|13.771583|36.858105|
|3.510529|3.929680|0.106404|3.212740|4.362276|3.023529|5.088622|2.873617|0.076553|2.396569|3.218523|2.729075|3.317346|3.543564|3.916969|7.145312|0.146066|0.187729|4.605069|4.039047|2.062106|3.581873|1.831781|1.634696|1.482649|1.349965|1.250420|1.275731|1.416176|9.383971|7.856730|6.878994|7.978327|13.723363|36.858105|
|4.375283|5.182830|0.132898|4.106412|5.513805|3.641446|5.961182|3.346041|0.089704|2.681074|3.503542|2.964680|3.764021|3.885526|3.980802|7.088813|0.132012|0.190830|4.894079|4.737845|2.196890|3.751084|1.954181|1.717114|1.558269|1.404482|1.304387|1.343033|1.500000|14.533808|13.594431|7.954535|6.905938|7.921903|13.775780|36.858105|
|3.833872|4.445496|0.108279|3.983409|5.486419|3.440814|5.397908|3.258833|0.092418|2.589020|3.382987|2.872497|3.537833|3.337126|3.314147|5.739092|0.107585|0.136611|4.596205|4.682789|2.125795|3.637746|1.892586|1.664449|1.512138|1.363913|1.271783|1.320988|1.476100|11.743308|7.000945|4.759847|4.236698|4.767734|7.065061|10.960363|448.794386|
|17.567052|8.855040|0.212311|6.857425|6.259831|4.022766|7.681370|3.063004|0.079897|2.651893|3.116757|2.306379|2.801546|2.941160|2.577837|3.546393|0.065554|0.081701|2.478624|2.797804|1.993770|3.238249|1.928473|1.681263|1.603935|1.427535|1.369925|1.434669|1.579875|10.078981|4.604214|4.484847|3.450605|2.930867|2.962536|3.537701|25.431279|0.500000|
|17.573458|8.844500|0.173340|6.895129|6.328043|3.761687|6.586872|2.981270|0.080548|2.501199|2.998772|2.283544|2.783840|2.817092|2.529157|3.647354|0.067665|0.084957|2.618932|2.946801|1.910828|3.140349|1.816849|1.589724|1.502892|1.344674|1.286140|1.348979|1.487269|12.639412|5.359582|4.594350|3.544355|3.161403|3.380027|4.245412|32.129815|0.300282|0.500000|
|17.583153|8.799312|0.210361|5.489417|5.593055|3.638344|6.733518|2.905484|0.075725|2.477211|3.013093|2.301985|2.823674|3.035237|2.778493|3.965871|0.074030|0.094635|2.698438|2.934132|1.928597|3.184976|1.826706|1.606066|1.514374|1.359489|1.293360|1.340739|1.475455|12.486450|6.355239|6.367482|4.634739|3.806602|3.805518|4.596360|30.370992|0.301910|0.301624|0.500000|
|6.971595|8.875092|0.175217|17.613067|12.632113|5.771708|8.902943|4.252904|0.120001|3.337295|3.803932|2.872701|3.599749|3.343684|2.813518|4.003738|0.071838|0.090460|3.057652|3.785643|2.341957|3.760652|2.214275|1.880397|1.760089|1.543302|1.470092|1.569558|1.765906|12.900094|4.812180|3.907975|3.064368|2.815384|3.101450|3.982770|33.353238|0.171578|0.209289|0.141861|0.500000|
|6.905472|8.927613|0.217299|17.614501|12.476565|7.038335|12.626723|4.569864|0.119572|3.767712|4.093244|2.946791|3.681177|3.593056|2.902912|3.899092|0.069741|0.087160|2.863244|3.521267|2.519738|3.960290|2.443376|2.049366|1.938600|1.679692|1.605216|1.716146|1.936629|10.275235|4.262495|3.852071|3.010959|2.656332|2.778937|3.395695|26.141224|0.205633|0.170075|0.141027|0.301722|0.500000|
|4.326448|6.112710|0.150188|9.051133|26.106547|9.393734|10.879362|7.466586|0.235764|4.841321|5.350584|4.184295|5.639990|4.495206|3.548948|5.041372|0.086759|0.109703|4.167913|6.039850|3.084616|4.864288|2.791266|2.285171|2.070705|1.782060|1.665066|1.787595|2.068889|11.162153|4.649598|3.766439|3.051606|2.876625|3.216849|4.092652|35.262194|0.109089|0.118040|0.101637|0.234475|0.184759|0.500000|
|2.530514|3.088682|0.090464|3.629779|6.481681|6.259508|9.846309|8.778607|0.226185|17.590321|12.249591|5.997727|5.700490|4.556670|3.438586|4.141813|0.073639|0.081436|3.279342|4.200702|6.660481|8.508869|6.593748|4.342199|3.735090|2.885323|2.605537|2.908445|3.752602|5.218406|2.654082|2.522082|2.236363|2.093845|2.167241|2.424908|19.261734|0.069902|0.066219|0.064099|0.089977|0.101054|0.127665|0.500000|
|2.772729|3.443369|0.107112|3.827673|6.607009|7.259310|13.732286|8.795824|0.175846|17.617968|12.267871|6.078438|6.429429|6.117879|4.210677|4.702678|0.082469|0.093024|3.468801|4.318447|6.511535|8.403335|6.311826|4.258306|3.666324|2.860354|2.553176|2.726437|3.406105|5.670561|2.946110|2.913228|2.564691|2.331146|2.347933|2.607117|19.677781|0.077056|0.070205|0.071090|0.090418|0.107892|0.120332|0.301888|0.500000|
|2.292414|2.804149|0.080518|3.010721|5.273212|4.455126|6.686657|6.809300|0.198385|6.367835|12.337204|17.504859|8.756793|5.506649|4.780508|6.094429|0.107041|0.108190|5.742677|7.162501|6.583004|11.320211|4.483513|3.562953|2.841622|2.413729|2.104334|2.210063|2.690365|5.315681|2.889787|2.681582|2.487802|2.461226|2.620740|2.853844|23.147598|0.060290|0.060942|0.060183|0.077648|0.077016|0.114832|0.152535|0.135587|0.500000|
|2.248501|2.732117|0.081256|2.794434|4.684950|4.112758|6.668652|5.697542|0.141377|5.820828|12.488778|17.641023|8.596452|7.088671|6.706686|7.270339|0.128327|0.121362|5.948836|6.200219|7.346381|13.920457|4.683990|3.817494|2.966654|2.540904|2.166652|2.204593|2.660500|5.133791|2.910928|2.833467|2.696498|2.635458|2.699932|2.841035|21.676427|0.059359|0.058651|0.060211|0.070594|0.072438|0.096466|0.129493|0.139572|0.303581|0.500000|
|2.876768|3.630756|0.118060|3.551808|5.840228|5.806947|10.905724|6.690425|0.137340|6.708506|9.471618|7.090457|8.750513|17.599597|8.985036|7.630370|0.127041|0.143836|4.880477|5.503507|5.298531|8.208399|4.304793|3.409773|2.865346|2.416367|2.121883|2.153844|2.554005|6.403941|3.637060|3.796631|3.443511|3.078661|2.994333|3.220295|22.608167|0.076861|0.071512|0.077192|0.084008|0.093946|0.108414|0.135153|0.206657|0.141203|0.193045|0.500000|
|3.777482|5.188122|0.178640|4.692157|7.668694|7.378472|13.487113|6.865769|0.143303|5.377321|6.715189|5.496424|8.748436|17.599187|8.950080|9.413070|0.144835|0.206600|5.638468|6.702642|3.805081|6.070236|3.256246|2.664679|2.333641|2.009758|1.815427|1.863808|2.162226|9.382163|5.398750|5.632538|4.650119|3.957288|3.878967|4.400478|28.928795|0.097156|0.091258|0.101258|0.106474|0.117440|0.136286|0.116654|0.156782|0.122792|0.141208|0.305813|0.500000|
|2.414739|2.919604|0.089229|2.770924|4.389432|3.745607|6.432205|4.391535|0.105847|4.104250|6.691367|6.464874|6.615308|8.709189|17.637533|12.437648|0.223818|0.180840|6.994491|5.723844|4.246285|7.785784|3.298728|2.868413|2.386955|2.118705|1.848000|1.843681|2.135444|5.619530|3.435557|3.544286|3.554612|3.460432|3.366001|3.362745|23.576785|0.062848|0.061883|0.066749|0.069300|0.071167|0.087687|0.093375|0.110840|0.143049|0.233433|0.212853|0.173435|0.500000|
|2.773951|3.355335|0.106964|2.997413|4.537117|3.847118|6.996443|4.027171|0.095067|3.671442|5.342084|4.576968|5.441540|8.795511|17.629224|12.379860|0.223507|0.223504|5.593541|4.890342|3.392615|5.910971|2.854019|2.494760|2.162784|1.928819|1.717041|1.711700|1.950378|6.390354|4.114951|4.663768|4.809553|4.334834|3.894441|3.821377|24.650054|0.071833|0.069219|0.078577|0.073517|0.077160|0.087332|0.084421|0.105204|0.105248|0.140418|0.212321|0.218739|0.301456|0.500000|
|2.396409|2.907182|0.083329|2.842706|4.617808|3.626101|5.707947|4.412157|0.118978|3.729866|5.915640|6.449365|6.654191|5.736647|7.008847|12.431856|0.223301|0.180907|17.619539|8.732216|3.654134|6.751526|2.854723|2.485288|2.094752|1.871480|1.660731|1.693364|1.956246|5.979432|3.588762|3.328006|3.275704|3.462273|3.768222|3.858566|29.859136|0.060989|0.063589|0.065305|0.073966|0.070481|0.099307|0.089451|0.093056|0.179287|0.196526|0.128929|0.131715|0.211995|0.143975|0.500000|
|2.723139|3.315411|0.091744|3.145475|4.966939|3.623227|5.630268|4.034809|0.111598|3.230812|4.673512|4.549219|5.447222|4.879236|5.590626|12.370910|0.223610|0.223616|17.636715|8.787524|2.886993|5.138304|2.389902|2.089773|1.818541|1.633551|1.479129|1.518218|1.729526|7.371329|4.594740|3.954275|3.873015|4.349324|5.275257|5.511655|44.125211|0.067297|0.073277|0.074696|0.083535|0.075505|0.109148|0.079415|0.082121|0.127953|0.125295|0.107598|0.126869|0.143864|0.126635|0.300741|0.500000|
|3.709692|5.125321|0.139677|5.108075|9.288520|6.486719|8.880955|6.908711|0.186482|4.531965|5.849298|5.463245|8.800407|6.733286|5.669664|9.462887|0.145323|0.208466|8.942173|17.567741|3.317606|5.483669|2.787575|2.320091|2.033390|1.775393|1.620233|1.693253|1.957645|11.757037|6.181386|4.837183|4.048615|3.981456|4.645019|5.985203|47.238306|0.090249|0.097793|0.096249|0.128690|0.114087|0.209993|0.108187|0.112894|0.145360|0.130531|0.138055|0.193873|0.131874|0.127675|0.173454|0.217634|0.500000|
|2.826608|3.591443|0.098335|3.827409|6.922249|5.110684|7.113488|6.736891|0.214539|4.740356|6.697850|6.961072|8.782345|5.499122|4.882428|7.640977|0.127177|0.144286|8.993940|17.566066|3.780313|6.390091|3.041407|2.525704|2.164523|1.886766|1.704902|1.792205|2.097610|7.460822|3.981832|3.383354|3.043717|3.090950|3.530892|4.103927|35.697746|0.071411|0.076374|0.073599|0.100968|0.091169|0.166260|0.116558|0.109754|0.221617|0.157228|0.123083|0.137543|0.128509|0.107697|0.213240|0.212740|0.303986|0.500000|
|1.938730|2.250734|0.066098|2.491495|4.042078|3.561195|6.151011|4.403146|0.117093|6.602904|9.494587|4.660647|3.836952|3.408644|2.857143|3.391127|0.062796|0.065230|2.627736|3.033610|8.986080|11.081409|17.523994|8.799319|6.764262|4.475016|3.777928|4.335340|6.678731|3.863090|2.049035|2.003033|1.848720|1.753058|1.783512|1.921480|15.178833|0.053923|0.051054|0.050466|0.063625|0.069962|0.080863|0.216781|0.168070|0.121919|0.115626|0.105941|0.085130|0.082185|0.072145|0.075325|0.064493|0.076739|0.084762|0.500000|
|2.047887|2.385169|0.072113|2.568548|4.099503|3.760745|6.939590|4.450104|0.108808|6.859522|9.686964|4.680213|4.030813|3.924794|3.230191|3.648707|0.067388|0.070286|2.699486|3.061555|8.931782|10.864786|17.514403|8.808081|6.864025|4.533757|3.739607|3.940018|5.468735|4.036130|2.170107|2.178301|2.013888|1.875607|1.870396|2.000432|15.322000|0.057299|0.052955|0.053771|0.064093|0.072794|0.079250|0.184899|0.214602|0.112173|0.121483|0.131904|0.097522|0.092380|0.083279|0.076660|0.065394|0.078111|0.081643|0.304690|0.500000|
|1.657415|1.882687|0.056113|1.968646|3.053003|2.629539|4.740380|3.071334|0.079100|3.943127|6.476572|3.780385|3.091052|3.057218|2.805161|3.221650|0.061752|0.060797|2.381713|2.526142|6.962506|12.432205|8.898784|17.554583|8.857385|6.867306|4.541745|4.173208|5.425709|3.280154|1.813277|1.831973|1.753603|1.669954|1.656025|1.722251|13.250303|0.045937|0.043362|0.044349|0.050373|0.054849|0.060653|0.106079|0.111519|0.095507|0.109229|0.098283|0.075052|0.084833|0.073373|0.070346|0.058497|0.063565|0.068405|0.173623|0.210191|0.500000|
|1.596706|1.812227|0.053072|1.931693|3.024622|2.554521|4.461700|3.045666|0.081834|3.881846|6.366550|3.736626|2.984459|2.780496|2.536198|3.024130|0.057848|0.057186|2.318178|2.497134|6.884105|12.452445|8.880384|17.557545|8.846247|6.772488|4.674037|4.722717|6.734987|3.178718|1.736519|1.720000|1.636944|1.576813|1.589625|1.666077|13.117166|0.044131|0.042265|0.042399|0.050102|0.053604|0.061246|0.111091|0.102996|0.100363|0.103810|0.085641|0.068717|0.076198|0.065108|0.068813|0.057538|0.062562|0.069820|0.211969|0.173498|0.305006|0.500000|
|1.649881|1.845111|0.054940|1.960917|2.976490|2.548836|4.730746|2.809281|0.072667|3.625494|5.085855|2.951036|2.627890|2.612948|2.321822|2.728801|0.052024|0.053107|2.005057|2.180564|4.575276|7.155519|6.899619|8.888305|17.462289|8.924971|7.031129|6.676381|8.860615|3.122440|1.694685|1.714588|1.616737|1.519179|1.505195|1.583463|12.216037|0.046645|0.043135|0.043775|0.050158|0.056205|0.058222|0.104038|0.108277|0.075634|0.080359|0.083232|0.067441|0.066826|0.061966|0.057255|0.050163|0.056822|0.059152|0.169210|0.208430|0.212321|0.173888|0.500000|
|1.395008|1.539343|0.045457|1.604940|2.404538|2.000747|3.655985|2.204977|0.058074|2.661064|3.934872|2.462897|2.166635|2.169670|2.031794|2.422929|0.047223|0.046754|1.777301|1.864946|3.554480|6.280566|4.409101|6.483962|8.669927|17.552211|8.669936|5.605685|5.639359|2.655417|1.466227|1.488627|1.434216|1.367298|1.349934|1.395356|10.789363|0.039113|0.036739|0.037482|0.041620|0.045359|0.047725|0.074522|0.076570|0.064543|0.069853|0.067477|0.055716|0.059791|0.054724|0.051625|0.044954|0.048345|0.050897|0.108735|0.118576|0.193722|0.159436|0.216435|0.500000|
|1.362442|1.507600|0.044031|1.590403|2.405110|1.981526|3.541595|2.223769|0.059874|2.678640|4.012319|2.517094|2.169322|2.100941|1.962772|2.380648|0.046321|0.045783|1.786067|1.886154|3.685131|6.622516|4.551866|6.986882|8.837445|17.502526|8.796540|6.649477|6.927436|2.620718|1.438206|1.439982|1.383035|1.330743|1.329352|1.380091|10.833229|0.038026|0.036170|0.036423|0.041600|0.044692|0.048367|0.076917|0.074384|0.067792|0.070576|0.064113|0.053693|0.057982|0.052007|0.052242|0.045347|0.048581|0.052403|0.118747|0.112595|0.178025|0.208466|0.174561|0.302158|0.500000|
|1.356796|1.478129|0.043403|1.558566|2.300203|1.891229|3.485326|2.022199|0.053731|2.415211|3.354555|2.100836|1.917884|1.909592|1.757888|2.132503|0.041375|0.041856|1.567575|1.670393|2.846686|4.791199|3.590360|4.440630|6.724886|8.843030|17.541304|8.757304|6.188669|2.511418|1.369589|1.386126|1.322428|1.253839|1.241433|1.293813|10.061614|0.038500|0.035848|0.036242|0.040609|0.044749|0.045433|0.069771|0.070266|0.055579|0.057845|0.058656|0.050301|0.050441|0.047583|0.044722|0.040091|0.044120|0.045782|0.096623|0.101214|0.116510|0.110956|0.196116|0.218857|0.174335|0.500000|
|1.252657|1.362937|0.039667|1.438637|2.129440|1.728829|3.129943|1.870560|0.050503|2.198754|3.115437|1.988179|1.791404|1.755967|1.637184|2.011965|0.039251|0.039312|1.496357|1.583824|2.662724|4.619081|3.238073|4.103739|5.659711|8.690838|17.574495|8.643855|5.712035|2.341890|1.279536|1.285449|1.232427|1.180562|1.175875|1.221860|9.594441|0.035316|0.033338|0.033491|0.037829|0.040940|0.042571|0.063843|0.062260|0.053592|0.054981|0.053130|0.046005|0.047368|0.044017|0.043039|0.038483|0.041623|0.043897|0.088755|0.086595|0.106582|0.111898|0.140637|0.196086|0.217661|0.303495|0.500000|
|1.420579|1.549677|0.045036|1.672129|2.479357|2.023157|3.683103|2.159706|0.058431|2.594957|3.475278|2.148936|1.976292|1.912587|1.724408|2.121297|0.040779|0.041901|1.585845|1.726828|2.875358|4.680840|3.705599|4.172460|6.081317|5.796985|8.717228|17.570581|8.692364|2.616408|1.403673|1.400536|1.318762|1.251348|1.253320|1.322961|10.431076|0.040464|0.037782|0.037498|0.043838|0.048367|0.049191|0.078451|0.074247|0.057755|0.057483|0.057949|0.050771|0.048917|0.046105|0.044891|0.040714|0.045870|0.047942|0.109431|0.102725|0.100207|0.107781|0.166085|0.128860|0.136534|0.226922|0.187518|0.500000|
|1.335760|1.460505|0.042145|1.574258|2.352103|1.901579|3.394356|2.071779|0.056940|2.461089|3.405525|2.137055|1.924157|1.832880|1.673978|2.077492|0.040123|0.040737|1.572347|1.700343|2.873654|4.822374|3.594658|4.252360|5.809135|6.183798|8.707590|17.571653|8.734976|2.501185|1.346904|1.334793|1.264202|1.211959|1.220789|1.284179|10.217147|0.037703|0.035748|0.035329|0.041602|0.044948|0.047321|0.074425|0.068330|0.058519|0.057503|0.054924|0.048156|0.048022|0.044405|0.044984|0.040483|0.044757|0.047764|0.107087|0.093633|0.100650|0.119503|0.137381|0.129513|0.167709|0.177319|0.222817|0.304405|0.500000|
|1.525594|1.704475|0.049327|1.856524|2.858342|2.359999|4.140847|2.687159|0.074075|3.355757|4.783627|2.858366|2.469468|2.286801|2.049195|2.514686|0.048008|0.048778|1.931985|2.125206|4.277991|6.946398|5.841380|7.072858|8.826435|6.705318|6.134897|8.751688|17.512663|2.936531|1.574644|1.548416|1.456759|1.397249|1.416239|1.500388|11.966825|0.042721|0.040702|0.040125|0.048685|0.052521|0.057811|0.104162|0.090360|0.078536|0.075711|0.069032|0.058854|0.059309|0.053303|0.055736|0.049011|0.054941|0.060111|0.188700|0.136594|0.143170|0.211211|0.174877|0.136677|0.191186|0.135002|0.141166|0.178077|0.228371|0.500000|
|1.666866|1.863564|0.054328|2.049799|3.141356|2.634255|4.729377|2.918029|0.078846|3.755777|4.960818|2.875601|2.581705|2.426488|2.117917|2.575162|0.048721|0.050550|1.952011|2.183297|4.203955|6.387522|6.160335|6.246982|8.653273|5.683842|5.743142|8.658907|17.551718|3.145378|1.669885|1.649904|1.534341|1.452242|1.465511|1.565400|12.379564|0.047215|0.044168|0.043556|0.053188|0.059075|0.062350|0.119572|0.105635|0.076903|0.074771|0.074266|0.063465|0.060099|0.055510|0.055293|0.049382|0.057302|0.060880|0.207121|0.164133|0.132092|0.153989|0.219057|0.125090|0.139071|0.143351|0.124961|0.223702|0.186737|0.303104|0.500000|
|6.177695|7.209249|0.254655|4.693644|5.741898|4.203683|8.068563|3.453751|0.085171|2.924184|3.647481|2.857276|3.648786|4.417743|4.152487|5.808492|0.105994|0.148328|3.537983|3.698587|2.301115|3.816956|2.120272|1.850070|1.707448|1.525777|1.423765|1.455994|1.620695|12.494492|8.882803|17.776220|8.959489|5.649549|4.960390|5.643947|31.440136|0.145676|0.133434|0.202857|0.110992|0.118004|0.102996|0.072063|0.085384|0.071875|0.076373|0.108720|0.160417|0.093430|0.124161|0.083647|0.094244|0.120089|0.086711|0.057022|0.062961|0.052002|0.048416|0.049551|0.042509|0.040793|0.039910|0.036681|0.040323|0.038052|0.043956|0.047437|0.500000|
|3.600894|3.847907|0.118680|2.998328|3.932504|2.938431|5.451601|2.682144|0.067670|2.372611|3.144438|2.519054|3.014358|3.671187|4.047827|5.893734|0.119687|0.146632|3.357478|3.133089|2.054465|3.528065|1.873537|1.684284|1.547775|1.412068|1.309756|1.317834|1.451590|7.453817|5.632714|8.952066|17.723908|8.917324|5.658487|4.969824|27.450449|0.089494|0.087926|0.116225|0.075778|0.076922|0.074999|0.058820|0.068311|0.063987|0.070628|0.091989|0.117827|0.093987|0.130848|0.081844|0.091809|0.095070|0.074644|0.049677|0.054810|0.048179|0.044472|0.044601|0.039790|0.038016|0.036679|0.034044|0.036227|0.034590|0.039543|0.041745|0.217939|0.500000|
|2.882868|3.088146|0.088297|2.558964|3.459357|2.513075|4.415872|2.413283|0.063123|2.116174|2.890462|2.397867|2.787085|3.150520|3.682520|6.126454|0.137484|0.147833|3.629564|3.120002|1.904282|3.348486|1.708169|1.552979|1.415758|1.304322|1.206629|1.214858|1.336092|6.494127|4.905118|5.622958|8.890185|17.735530|8.904137|5.641354|31.624667|0.070751|0.075285|0.089136|0.067499|0.064328|0.069190|0.053116|0.058857|0.062915|0.068077|0.077255|0.094065|0.089910|0.110512|0.088773|0.107353|0.093054|0.076255|0.045567|0.048757|0.044332|0.041760|0.040135|0.036628|0.035584|0.033465|0.031613|0.033151|0.032206|0.036885|0.038105|0.124229|0.213828|0.500000|
|3.007403|3.300556|0.088572|2.821690|3.874443|2.682832|4.480695|2.612357|0.070856|2.206899|3.003435|2.556801|3.009272|3.119263|3.481523|6.330709|0.135068|0.152497|4.338884|3.701318|1.946888|3.418524|1.727979|1.555689|1.411016|1.292714|1.197960|1.221278|1.351436|7.607289|5.622982|4.956943|5.656048|8.882028|17.734964|8.976043|54.455820|0.071803|0.082349|0.089110|0.077140|0.068487|0.080914|0.055995|0.059526|0.069459|0.070757|0.074294|0.091740|0.086247|0.094887|0.101710|0.145028|0.114218|0.093149|0.046849|0.048575|0.043759|0.042338|0.039565|0.035883|0.035540|0.032939|0.031419|0.033250|0.032606|0.037721|0.038682|0.107683|0.124061|0.213850|0.500000|
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