Version2.4
2021-05-24T23:26:52Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
17-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[C@@H](CC(=O)N(Cc1cccn1Cc2ccc(cc2)Br)C3CCCCC3)CC(C)(C)C C35304830
RHF
6-31G(d)
(6D,7F)
C[C@@H](CC(=O)N(Cc1cccn1Cc2ccc(cc2)Br)C3CCCCC3)CC(C)(C)C
C01[X(C27H39Br1N2O1)]
204
C1
558
C[C@H](CC(C)(C)C)CC(=O)N(C1CCCCC1)Cc1cccn1Cc1ccc(cc1)Br
C[C@H](CC(C)(C)C)CC(=O)N(C1CCCCC1)Cc1cccn1Cc1ccc(cc1)Br
C[C@@H](CC(=O)N(Cc1cccn1Cc2ccc(Br)cc2)C3CCCCC3)CC(C)(C)C
InChIKey=AAIAGRRQDTXEMP-NRFANRHFSA-N
InChI=1S/C27H39BrN2O/c1-21(18-27(2,3)4)17-26(31)30(24-9-6-5-7-10-24)20-25-11-8-16-29(25)19-22-12-14-23(28)15-13-22/h8,11-16,21,24H,5-7,9-10,17-20H2,1-4H3/t21-/m0/s1
InChI=1/C27H39BrN2O/c1-21(18-27(2,3)4)17-26(31)30(24-9-6-5-7-10-24)20-25-11-8-16-29(25)19-22-12-14-23(28)15-13-22/h8,11-16,21,24H,5-7,9-10,17-20H2,1-4H3/t21-/m0/s1
C[C@@H](CC(=O)N(Cc1cccn1Cc2ccc(cc2)Br)C3CCCCC3)CC(C)(C)C
C01[X(C27H39Br1N2O1)]
204
C01
558
C[C@H](CC(C)(C)C)CC(=O)N(C1CCCCC1)Cc1cccn1Cc1ccc(cc1)Br
C[C@H](CC(C)(C)C)CC(=O)N(C1CCCCC1)CC1=[CH][CH]=CN1C[C]1[CH][CH][C]([CH][CH]1)Br
C[C@@H](CC(=O)N(Cc1cccn1C[C]2[CH][CH][C](Br)[CH][CH]2)C3CCCCC3)CC(C)(C)C
InChIKey=AAIAGRRQDTXEMP-NRFANRHFSA-N
InChI=1S/C27H39BrN2O/c1-21(18-27(2,3)4)17-26(31)30(24-9-6-5-7-10-24)20-25-11-8-16-29(25)19-22-12-14-23(28)15-13-22/h8,11-16,21,24H,5-7,9-10,17-20H2,1-4H3/t21-/m0/s1
InChI=1/C27H39BrN2O/c1-21(18-27(2,3)4)17-26(31)30(24-9-6-5-7-10-24)20-25-11-8-16-29(25)19-22-12-14-23(28)15-13-22/h8,11-16,21,24H,5-7,9-10,17-20H2,1-4H3/t21-/m0/s1
3665.5992736017
-3798.8090413
1-A
21660.7393
129
429
558
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11.37889
-0.7671 -1.6431 0.2170
1.8263
|XX|YY|ZZ|XY|XZ|YZ|
-225.1633 -207.2931 -197.4934 -8.9223 -5.5773 -0.5826
|XX|YY|ZZ|XY|XZ|YZ|
-15.1800 2.6902 12.4898 -8.9223 -5.5773 -0.5826
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-127.8754 -30.3118 -5.0667 -93.6654 -1.1147 -5.2714 -73.3458 -7.6451 -2.6881 -12.7516
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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
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8.0807 13.6547 18.7125 24.9655 31.9035 40.8964 47.3564 62.3132 69.5646 76.9645 82.5219 93.4320 107.5559 122.6133 159.1970 178.6871 182.4019 187.2607 219.7165 227.0873 247.2845 251.1429 258.3636 273.2224 287.9150 298.4275 310.1081 314.6564 319.5107 331.0196 338.2377 344.0296 353.8455 383.6394 390.2528 403.6461 411.3802 421.1290 439.8531 443.6422 460.2601 469.9993 479.3966 500.6020 508.1990 522.6307 543.9410 551.1133 643.4998 648.5091 662.2004 686.3446 689.3927 700.2690 741.7145 780.0202 789.7447 809.7236 826.3285 836.7498 852.6809 866.2329 870.3016 889.6930 915.6017 921.6935 926.6778 932.7144 956.5521 964.0259 967.3273 969.9397 977.2649 979.5302 996.4042 1000.9134 1010.3790 1014.7092 1022.1187 1030.9860 1048.8788 1065.6422 1068.3671 1087.7656 1104.3324 1106.2963 1111.4691 1114.7860 1124.2982 1125.6798 1138.4201 1149.1995 1164.7355 1174.2401 1178.1962 1193.5206 1195.6360 1198.4290 1205.8792 1210.4725 1243.7874 1247.8043 1263.3402 1265.4947 1306.2085 1309.3536 1310.6792 1316.4839 1321.5019 1343.0698 1346.0789 1354.0900 1382.3011 1393.1350 1398.9894 1400.4142 1404.0513 1414.9678 1428.9071 1437.1698 1451.1025 1455.2974 1461.0620 1466.8607 1493.0805 1503.0305 1509.0684 1513.3788 1524.0685 1527.9685 1532.7372 1538.8174 1543.6652 1551.2369 1555.5974 1557.5318 1560.9043 1568.8295 1572.8430 1586.0315 1599.3089 1607.2956 1615.6833 1631.9267 1634.1150 1634.9974 1635.7004 1638.4193 1639.2091 1641.0136 1643.9242 1645.5847 1649.2421 1656.1475 1657.3060 1661.1453 1663.4643 1665.6207 1667.8044 1670.3733 1670.8715 1755.4589 1768.3540 1803.5704 1918.8063 3176.0593 3180.1629 3180.6438 3189.4056 3191.4991 3192.0904 3194.3956 3201.1097 3204.7742 3211.5814 3216.0660 3226.1544 3229.0936 3232.7632 3233.6443 3236.2852 3244.9228 3245.1374 3247.5205 3249.3131 3249.7677 3256.0696 3260.3728 3265.6077 3268.3461 3274.7639 3287.3547 3289.9939 3294.1669 3299.6499 3328.1159 3330.2921 3355.6934 3390.0064 3403.2954 3406.7482 3412.7426 3427.4886 3447.7410
5.7836 5.9661 4.4800 4.1077 4.3165 3.6442 3.3463 3.3921 4.1078 3.7177 4.3445 4.9706 3.6761 3.7098 3.1616 4.5556 5.9260 3.4685 3.0814 2.1294 1.8763 1.1872 5.4359 1.4517 2.3299 1.3735 3.7964 2.5892 2.4623 2.9422 1.9487 1.1477 2.7943 2.2952 2.2534 3.3363 2.7940 4.7733 2.0522 2.3439 2.9243 2.2043 3.2316 2.9263 2.7241 1.9106 2.9116 2.1334 3.2668 2.9413 4.1761 3.3881 6.6565 5.3514 4.5424 3.1627 3.3312 3.4759 1.4557 2.8681 2.4886 1.4527 4.5255 3.2021 1.7852 1.4643 1.6354 2.1983 1.2528 2.0439 2.0487 4.3444 2.0228 1.8967 1.3568 1.6658 1.4115 1.7027 1.5508 2.3812 1.1972 1.9099 1.8368 1.9798 4.6187 1.4780 1.7495 1.3678 1.5466 1.4594 1.4419 1.4766 2.7259 1.2430 3.0513 1.9514 2.1315 1.8289 1.9143 2.0036 2.6587 1.6979 2.4710 2.1411 1.4793 1.1522 2.1605 3.3534 1.6155 1.7461 2.0412 1.8575 1.6139 1.4582 2.4989 1.3216 1.2659 1.3536 1.5017 2.5513 1.4004 1.2715 1.3240 1.2970 1.3755 1.3797 1.4017 1.6270 1.4188 1.5126 1.5055 1.6539 1.6162 1.7441 1.2795 1.3161 1.3223 1.4858 2.0640 1.2363 3.2135 1.1995 1.4300 1.0531 1.0529 1.0928 1.0937 1.0521 1.2938 1.0712 1.0591 1.1026 1.1005 1.0481 1.0588 1.0649 1.3864 1.4447 1.0685 2.1741 1.2958 4.8830 6.1930 5.2896 11.1375 1.0697 1.0601 1.0703 1.0456 1.0387 1.0651 1.0368 1.0719 1.0420 1.0772 1.0971 1.0806 1.0946 1.0825 1.0781 1.1054 1.0940 1.0730 1.0688 1.1030 1.1031 1.1025 1.1019 1.1023 1.0988 1.0961 1.0890 1.0979 1.0976 1.0937 1.0927 1.0923 1.0908 1.0901 1.0949 1.0960 1.0932 1.0939 1.1065
0.0002 0.0007 0.0009 0.0015 0.0026 0.0036 0.0044 0.0078 0.0117 0.0130 0.0174 0.0256 0.0251 0.0329 0.0472 0.0857 0.1162 0.0717 0.0876 0.0647 0.0676 0.0441 0.2138 0.0638 0.1138 0.0721 0.2151 0.1510 0.1481 0.1899 0.1314 0.0800 0.2061 0.1990 0.2022 0.3203 0.2786 0.4988 0.2339 0.2718 0.3650 0.2869 0.4376 0.4321 0.4145 0.3075 0.5076 0.3818 0.7970 0.7288 1.0789 0.9403 1.8639 1.5461 1.4723 1.1338 1.2241 1.3428 0.5856 1.1831 1.0661 0.6423 2.0195 1.4934 0.8817 0.7329 0.8274 1.1268 0.6754 1.1191 1.1295 2.4081 1.1382 1.0722 0.7937 0.9833 0.8490 1.0329 0.9546 1.4912 0.7760 1.2778 1.2352 1.3802 3.3187 1.0658 1.2734 1.0015 1.1518 1.0895 1.1010 1.1490 2.1788 1.0098 2.4956 1.6377 1.7953 1.5476 1.6401 1.7297 2.4233 1.5576 2.3236 2.0203 1.4870 1.1639 2.1867 3.4243 1.6622 1.8557 2.1791 2.0066 1.8169 1.6674 2.8816 1.5271 1.4704 1.5967 1.8065 3.1047 1.7374 1.5866 1.6652 1.6442 1.8066 1.8364 1.8807 2.1955 1.9418 2.0806 2.0839 2.3075 2.2691 2.4727 1.8242 1.8810 1.8982 2.1546 3.0083 1.8322 4.8427 1.8258 2.1994 1.6524 1.6566 1.7212 1.7241 1.6640 2.0483 1.6996 1.6864 1.7591 1.7636 1.6938 1.7134 1.7312 2.2603 2.3614 1.7510 3.5741 2.1314 8.8658 11.4101 10.1377 24.1602 6.3576 6.3167 6.3794 6.2669 6.2335 6.3941 6.2335 6.4714 6.3051 6.5464 6.6856 6.6262 6.7247 6.6654 6.6420 6.8210 6.7867 6.6577 6.6413 6.8613 6.8638 6.8869 6.9010 6.9259 6.9154 6.9255 6.9335 7.0018 7.0176 7.0159 7.1312 7.1375 7.2373 7.3809 7.4715 7.4945 7.5014 7.5713 7.7496
0.1214 0.0827 0.1107 0.5483 0.0038 0.0504 0.0122 0.1589 0.4142 0.0992 1.0303 0.0154 2.1171 1.1545 1.0095 2.2635 0.5753 0.6341 2.1210 0.6333 0.3150 0.2444 0.7739 2.1008 4.3558 0.8625 2.2958 5.4884 0.4183 1.6243 0.2335 0.0243 0.4925 0.3427 1.5850 7.4043 1.8298 4.3602 1.0945 9.5136 0.0656 1.3612 1.0573 9.3060 3.2153 1.7136 15.9074 1.3596 7.2194 14.6875 7.0043 1.3419 0.1556 6.2161 17.3380 0.9618 1.7797 15.7293 58.6553 9.5128 2.1892 0.3115 19.5527 2.4047 9.6418 48.4848 16.8606 2.9802 0.1264 3.3003 12.9405 2.7463 1.0877 2.0210 1.3876 8.7911 0.4237 1.3035 0.3710 5.6329 0.0216 2.0706 11.1077 4.9156 43.1501 2.1587 0.6383 0.7440 6.2398 1.1711 0.3784 4.2548 16.1157 0.5232 23.4204 12.1098 1.0488 6.6459 4.1582 3.5718 23.4602 14.1760 8.6342 32.6336 33.3728 1.6302 28.9745 2.8393 30.3345 16.8007 44.0649 83.5885 24.5878 8.6332 7.9436 13.9229 3.4805 3.6670 28.8390 57.7959 16.3616 26.4179 21.1159 15.7164 22.9551 2.5924 34.9608 39.9132 2.9029 8.3598 4.9945 16.2016 13.9508 29.2372 3.3077 14.9625 44.5873 70.9843 37.9523 3.2903 17.8203 27.6411 57.2413 0.0550 0.6373 0.1429 1.6867 1.2703 25.0406 0.0636 3.7999 2.9070 7.0404 10.4230 1.5254 5.6208 17.0696 24.2213 7.9206 72.8736 33.4558 1.5953 3.6888 4.8852 300.3159 17.2798 11.6176 33.7742 29.1113 56.4020 22.0592 38.6445 49.5453 12.9091 55.2516 34.0472 47.9093 85.6957 41.7443 26.0050 61.1128 29.4649 29.1031 25.4317 3.9946 3.4894 65.1704 114.4619 26.5922 100.6590 32.9551 27.6309 35.5468 32.9927 22.6401 12.7004 11.9507 14.0313 1.7858 4.8801 2.2150 8.8248 6.1875 6.4629
0.2008 0.4520 0.7495 0.1279 2.1904 4.6995 1.6210 0.7209 0.1500 1.2777 1.7932 0.3334 1.1451 0.9327 1.5821 0.4822 0.8874 1.4557 2.6315 0.8156 0.3951 0.2741 4.0752 1.0037 2.3126 0.6583 3.5613 1.1765 0.8292 2.7174 0.4144 0.2759 0.7354 0.3109 0.4943 0.7769 0.2190 3.8554 0.1273 1.0854 0.0902 0.4301 1.1808 1.0187 0.5873 2.4035 0.4700 1.9622 1.9351 0.8680 0.8420 0.9166 7.7318 3.8329 2.4938 0.4546 6.3577 1.8477 3.9371 6.1755 16.3363 2.0655 24.5199 3.9823 4.5672 0.9971 4.7491 6.6275 1.4302 5.0949 2.5909 4.9860 9.5261 3.4935 2.2221 3.7408 1.5732 12.0877 6.8681 2.6096 0.1414 1.7938 3.2072 5.4090 1.8177 2.0748 11.7396 0.1911 4.3822 0.5724 2.8654 7.3229 2.1632 0.3941 11.4178 2.0349 1.5522 3.6000 14.8546 6.5008 3.7443 3.2224 0.9188 4.2432 7.9738 4.1937 3.2903 8.0856 1.6718 3.8988 5.7952 6.4989 5.2991 3.4349 3.1025 16.6984 9.0470 10.2481 4.1631 14.4276 4.0598 9.6966 3.0113 3.7283 1.6616 1.9486 1.9137 2.4961 0.6258 1.5012 3.2816 11.1791 9.4200 2.9956 1.6703 3.0743 2.1548 4.3381 2.0925 0.2865 26.1669 6.2349 12.5779 3.6818 5.9948 21.1429 20.6050 37.4655 27.8141 23.2092 22.0652 0.4312 1.5626 6.8265 12.9099 4.2754 22.3531 10.9080 1.3598 0.5689 5.0700 4.2199 4.4186 41.9230 6.7314 40.9783 5.6302 76.4262 45.9979 24.7905 69.7099 2.9565 50.2710 281.1200 48.4784 65.4206 84.0993 73.9108 175.5902 66.9056 67.3842 70.7404 92.4751 188.0897 9.3453 8.6621 62.9368 175.5869 38.5367 70.0197 23.2564 18.7213 53.7865 53.5332 48.8886 101.5079 14.9822 67.9602 40.5559 63.7246 108.6951 66.9810 64.3637 148.7803
0.6934 0.7308 0.7440 0.7177 0.7294 0.7255 0.7231 0.7281 0.6548 0.7185 0.7411 0.7399 0.7313 0.6727 0.7476 0.6527 0.5486 0.3519 0.5841 0.4153 0.4116 0.2495 0.0693 0.7091 0.5873 0.7488 0.7488 0.4086 0.7339 0.2019 0.7393 0.3369 0.6107 0.2619 0.1931 0.4861 0.4625 0.5440 0.3325 0.4862 0.3430 0.3683 0.7475 0.1831 0.3411 0.1859 0.6204 0.2474 0.3335 0.1853 0.5828 0.7428 0.5366 0.0520 0.5696 0.2833 0.0041 0.7331 0.2001 0.1702 0.0647 0.6243 0.1540 0.4100 0.2057 0.3385 0.3157 0.1973 0.7498 0.2362 0.5800 0.7052 0.6719 0.4852 0.7030 0.7013 0.4611 0.7441 0.7499 0.1798 0.7492 0.7277 0.6667 0.7457 0.1197 0.7374 0.7285 0.7499 0.5897 0.7332 0.7436 0.7284 0.7477 0.7229 0.1148 0.6376 0.5460 0.2498 0.4800 0.5337 0.4697 0.6995 0.5906 0.3285 0.5337 0.2480 0.2561 0.1228 0.6794 0.6901 0.4429 0.3859 0.3397 0.6792 0.6656 0.7374 0.7500 0.7402 0.7296 0.3203 0.6034 0.7467 0.7219 0.7419 0.7461 0.7469 0.6136 0.7052 0.7394 0.7166 0.7415 0.6065 0.5901 0.6436 0.7254 0.6918 0.7215 0.6328 0.4452 0.5561 0.2901 0.6054 0.6908 0.6956 0.7498 0.7248 0.7226 0.7407 0.5037 0.7170 0.7484 0.6605 0.5716 0.7437 0.7257 0.7495 0.3508 0.2204 0.5484 0.4630 0.5656 0.3154 0.7496 0.5573 0.2905 0.3936 0.7025 0.3203 0.0630 0.0578 0.3133 0.3191 0.3142 0.0192 0.5168 0.1813 0.5547 0.6924 0.1060 0.2162 0.7207 0.6765 0.0899 0.0188 0.7390 0.7422 0.7296 0.7406 0.7477 0.7069 0.5787 0.5924 0.4150 0.6570 0.1781 0.3391 0.7455 0.3262 0.7213 0.2764 0.1442 0.6310 0.4873 0.1339
0.8190 0.8445 0.8532 0.8357 0.8435 0.8409 0.8393 0.8427 0.7914 0.8362 0.8513 0.8505 0.8448 0.8043 0.8556 0.7899 0.7085 0.5206 0.7374 0.5868 0.5832 0.3994 0.1296 0.8298 0.7400 0.8563 0.8563 0.5801 0.8465 0.3360 0.8501 0.5040 0.7583 0.4150 0.3237 0.6542 0.6325 0.7047 0.4990 0.6543 0.5108 0.5384 0.8555 0.3096 0.5087 0.3136 0.7657 0.3967 0.5002 0.3126 0.7364 0.8524 0.6984 0.0989 0.7258 0.4415 0.0082 0.8460 0.3335 0.2909 0.1216 0.7687 0.2669 0.5816 0.3413 0.5058 0.4799 0.3296 0.8570 0.3822 0.7341 0.8271 0.8037 0.6534 0.8256 0.8244 0.6312 0.8533 0.8571 0.3049 0.8566 0.8424 0.8000 0.8543 0.2138 0.8489 0.8429 0.8571 0.7419 0.8461 0.8530 0.8429 0.8556 0.8392 0.2060 0.7787 0.7063 0.3997 0.6486 0.6959 0.6391 0.8232 0.7426 0.4945 0.6959 0.3974 0.4077 0.2187 0.8091 0.8166 0.6139 0.5569 0.5071 0.8089 0.7992 0.8489 0.8571 0.8507 0.8437 0.4851 0.7526 0.8550 0.8385 0.8518 0.8546 0.8551 0.7605 0.8271 0.8502 0.8349 0.8516 0.7551 0.7423 0.7832 0.8409 0.8179 0.8382 0.7751 0.6161 0.7147 0.4498 0.7542 0.8171 0.8205 0.8570 0.8405 0.8390 0.8510 0.6699 0.8352 0.8561 0.7956 0.7274 0.8530 0.8410 0.8568 0.5194 0.3612 0.7084 0.6329 0.7226 0.4796 0.8569 0.7158 0.4502 0.5648 0.8252 0.4852 0.1186 0.1093 0.4771 0.4838 0.4782 0.0377 0.6814 0.3070 0.7136 0.8182 0.1917 0.3555 0.8376 0.8070 0.1650 0.0370 0.8499 0.8520 0.8437 0.8510 0.8557 0.8283 0.7331 0.7440 0.5866 0.7930 0.3023 0.5065 0.8542 0.4919 0.8381 0.4331 0.2520 0.7738 0.6553 0.2361
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
6 6 1 6 6 8 7 6 6 6 6 6 7 6 6 6 6 6 6 6 35 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 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
8990.7317 32696.0776 38508.2364
0.99982 -0.01863 -0.00325 0.01862 0.99982 -0.00319 0.00331 0.00313 0.99999
1
0.00963 0.00265 0.00225
0.20073 0.05520 0.04687
11.63 19.65 26.92 35.92 45.90 58.84 68.14 89.65 100.09 110.73 118.73 134.43 154.75 176.41 229.05 257.09 262.44 269.43 316.12 326.73 355.79 361.34 371.73 393.11 414.25 429.37 446.18 452.72 459.70 476.26 486.65 494.98 509.10 551.97 561.49 580.76 591.88 605.91 632.85 638.30 662.21 676.22 689.74 720.25 731.18 751.95 782.61 792.93 925.85 933.06 952.76 987.50 991.88 1007.53 1067.16 1122.28 1136.27 1165.01 1188.90 1203.90 1226.82 1246.32 1252.17 1280.07 1317.35 1326.11 1333.28 1341.97 1376.27 1387.02 1391.77 1395.53 1406.07 1409.33 1433.60 1440.09 1453.71 1459.94 1470.60 1483.36 1509.10 1533.22 1537.14 1565.05 1588.89 1591.71 1599.16 1603.93 1617.61 1619.60 1637.93 1653.44 1675.79 1689.47 1695.16 1717.21 1720.25 1724.27 1734.99 1741.60 1789.53 1795.31 1817.66 1820.76 1879.34 1883.87 1885.78 1894.13 1901.35 1932.38 1936.71 1948.23 1988.82 2004.41 2012.83 2014.88 2020.12 2035.82 2055.88 2067.77 2087.81 2093.85 2102.14 2110.49 2148.21 2162.53 2171.21 2177.41 2192.79 2198.41 2205.27 2214.02 2220.99 2231.88 2238.16 2240.94 2245.79 2257.20 2262.97 2281.95 2301.05 2312.54 2324.61 2347.98 2351.13 2352.40 2353.41 2357.32 2358.46 2361.05 2365.24 2367.63 2372.89 2382.83 2384.49 2390.02 2393.35 2396.46 2399.60 2403.29 2404.01 2525.71 2544.27 2594.94 2760.73 4569.64 4575.55 4576.24 4588.84 4591.86 4592.71 4596.02 4605.68 4610.96 4620.75 4627.20 4641.72 4645.95 4651.23 4652.49 4656.29 4668.72 4669.03 4672.46 4675.04 4675.69 4684.76 4690.95 4698.48 4702.42 4711.65 4729.77 4733.57 4739.57 4747.46 4788.42 4791.55 4828.09 4877.46 4896.58 4901.55 4910.18 4931.39 4960.53
0.660956
0.690953
0.691897
0.594966
-3798.148086
-3798.118088
-3798.117144
-3798.214075
3.251082D-04
MUNgauss
RevisionA2.1
retrievium
24-May-2021
DUDE C[C@@H](CC(=O)N(Cc1cccn1Cc2ccc(cc2)Br)C3CCCCC3)CC(C)(C)C C35304830
RHF
6-31G(d)
(6D,10F)
C1
486.224575
|X|Y|Z|
65.817262 33.418160 127.330482
65.426182
20
|36.858105|
|12.424490|36.858105|
|8.969050|17.618253|0.500000|
|7.551169|12.396128|0.248268|36.858105|
|5.989273|7.433975|0.199175|12.508613|36.858105|
|5.987902|6.856078|0.214215|8.037032|15.828724|73.516695|
|4.342217|4.981060|0.132245|7.659883|13.868761|15.057742|53.358707|
|3.858901|4.330957|0.108823|6.583062|7.672004|9.472571|17.633546|36.858105|
|3.437727|4.070577|0.102239|5.992494|5.802270|7.620337|10.165050|12.644448|36.858105|
|3.358592|3.955074|0.096290|5.451700|4.636811|6.388437|7.041023|7.410327|13.994878|36.858105|
|2.809849|3.326084|0.084020|4.228241|3.706605|5.391837|5.508003|5.116090|8.459679|13.389840|36.858105|
|2.635080|3.136113|0.082078|3.997050|3.762372|5.534203|5.814570|5.175989|8.553771|8.557282|14.056092|36.858105|
|2.901822|3.458170|0.091022|4.679553|4.737453|6.705201|8.044379|7.459221|13.869506|8.626469|8.589130|13.936945|53.358707|
|2.618719|3.055116|0.083528|3.948085|4.387316|6.570201|7.705493|6.122354|7.545563|5.274463|5.292257|7.689282|17.959712|36.858105|
|2.294320|2.562912|0.069699|3.200020|3.579835|5.538328|6.317523|5.242545|5.735023|4.354618|4.317662|5.633752|10.374839|12.519415|36.858105|
|2.171755|2.382838|0.063609|2.945790|3.165638|4.876609|5.439070|4.894806|5.491195|4.503445|4.496316|5.497342|8.966729|7.466443|13.739665|36.858105|
|1.924968|2.064695|0.055362|2.476480|2.667098|4.226344|4.452259|3.840181|4.013812|3.490160|3.467818|3.972380|6.063568|4.981550|7.899255|13.727020|36.858105|
|1.808850|1.927781|0.052419|2.275081|2.504141|4.068452|4.142941|3.362827|3.368566|2.907689|2.875013|3.297580|5.080834|4.432867|6.860946|7.967856|13.808589|36.858105|
|1.874359|2.015204|0.055560|2.380423|2.688099|4.420237|4.481608|3.459083|3.411173|2.858128|2.818495|3.315498|5.280748|5.020764|7.883230|6.872466|7.928369|13.764133|36.858105|
|2.099865|2.307411|0.063889|2.787910|3.200073|5.178703|5.492241|4.173672|4.191359|3.343643|3.296541|4.062289|6.889078|7.594815|13.688105|7.973370|6.894641|7.987225|13.781947|36.858105|
|1.563546|1.636607|0.044561|1.880059|2.043208|3.387529|3.259346|2.595774|2.564781|2.309279|2.285267|2.517628|3.724992|3.074664|4.074821|4.595359|6.692318|10.034401|6.689965|4.602787|2539.412838|
|3.540065|3.800558|0.105703|4.945548|7.748907|12.390626|17.501486|7.626816|5.164044|3.850647|3.231389|3.501334|6.334760|5.103212|4.662999|3.902984|3.346199|3.277184|3.681511|4.464222|87.943087|36.858105|
|3.175499|3.478415|0.102479|4.198739|6.184514|11.721130|10.190848|5.043192|4.080251|3.195710|2.843223|3.159965|5.492571|4.732456|4.223172|3.399963|2.971466|3.024967|3.554765|4.361338|82.512969|12.407532|36.858105|
|2.606850|2.748461|0.080201|3.167962|4.210853|7.986482|6.709117|3.879018|3.242619|2.641468|2.402813|2.657858|4.439725|3.872157|3.808716|3.137890|2.890027|3.086955|3.716378|4.285284|86.724894|7.578076|12.422280|36.858105|
|2.612711|2.632501|0.075981|2.958406|3.867749|7.504155|5.925277|3.534467|2.882463|2.414998|2.165952|2.323083|3.791616|3.124897|3.137040|2.741319|2.593551|2.747259|3.145042|3.416119|80.660014|6.447446|7.529473|12.441331|36.858105|
|2.815915|2.772806|0.077533|3.194966|4.188084|7.709076|6.726370|4.148982|3.192965|2.660835|2.320831|2.444880|4.029224|3.214430|3.288765|2.970984|2.816382|2.913858|3.210139|3.443687|85.218269|7.530355|6.432855|7.542848|12.444500|36.858105|
|3.569459|3.522915|0.096845|4.264135|6.114109|10.845796|10.326865|5.734869|4.005059|3.243856|2.719673|2.829098|4.789938|3.676579|3.566798|3.210803|2.909206|2.878050|3.121527|3.502860|81.602669|12.407332|7.527615|6.453771|7.517220|12.428041|36.858105|
|7.523843|12.299218|0.243942|7.501347|4.886777|7.946191|5.170130|3.593472|3.667418|3.847419|3.383686|3.082255|4.357078|2.766814|2.331757|2.207631|1.919978|1.778731|1.837960|2.085403|51.843226|3.006135|2.797113|2.292551|2.184845|2.285546|2.782298|36.858105|
|4.942686|7.176087|0.195784|5.416190|4.043337|6.830593|4.469190|3.077912|3.258704|3.388975|3.193056|2.996641|4.119961|2.670931|2.227621|2.085729|1.816603|1.695741|1.765815|2.009488|49.520789|2.691431|2.616261|2.165633|2.027160|2.065626|2.443215|12.301336|36.858105|
|4.120045|6.054866|0.175729|5.568437|4.341156|7.160716|4.922611|3.358795|3.713302|3.765740|3.683556|3.593990|4.912674|3.179597|2.548508|2.335527|1.998260|1.863199|1.961743|2.277015|53.523787|2.931823|2.907872|2.363627|2.146089|2.158836|2.548608|7.435550|12.402648|36.858105|
|3.843825|4.833248|0.126507|4.052457|3.152001|5.278579|3.687238|2.650540|2.871153|3.113885|3.040036|2.781672|3.672055|2.364923|2.013487|1.923278|1.691112|1.570776|1.615676|1.814304|46.384178|2.270580|2.192682|1.864751|1.757338|1.799547|2.087834|7.644010|12.391391|7.633859|36.858105|
|4.620895|5.951718|0.188302|4.336882|3.590226|6.512393|3.962906|2.648024|2.703398|2.723835|2.577254|2.488520|3.476200|2.347390|1.994959|1.856027|1.641842|1.556963|1.633293|1.843105|46.001354|2.492407|2.497844|2.099741|1.984087|1.986136|2.308906|7.517401|12.392412|7.602913|7.635543|36.858105|
|17.502365|8.762518|0.174135|6.768907|5.201215|8.619635|5.551979|3.880555|3.478870|3.518989|2.891224|2.640800|3.909029|2.542824|2.258834|2.181403|1.939992|1.804479|1.844175|2.048151|53.309862|3.315710|2.892970|2.419074|2.439953|2.687130|3.384478|6.891124|4.462896|3.731697|3.720662|3.986906|0.500000|
|17.591522|8.759951|0.213421|6.939719|6.680841|12.887652|6.500747|4.042293|3.414331|3.211228|2.675260|2.560120|3.928103|2.667040|2.364274|2.221724|1.980268|1.877590|1.957785|2.190026|55.227509|4.017863|3.559659|2.910812|2.986087|3.257715|4.244568|5.466861|4.040483|3.608808|3.211384|3.900947|0.300389|0.500000|
|17.544428|8.778065|0.215609|5.487276|4.630109|8.665822|4.814742|3.171048|2.900130|2.863948|2.476340|2.336038|3.438097|2.313670|2.045343|1.939113|1.737649|1.645128|1.705587|1.894751|48.961233|3.018923|2.807160|2.362446|2.380599|2.515678|3.067029|6.833632|4.870039|3.870154|3.860750|4.972844|0.301791|0.301969|0.500000|
|7.149435|8.854021|0.175436|17.558159|8.851202|10.843804|9.492948|7.220531|6.420019|6.268424|4.483627|4.011287|6.288411|3.764243|3.163732|3.020042|2.548856|2.303649|2.359879|2.719753|65.084142|4.622311|3.735061|2.932936|2.802595|3.130426|4.178307|6.630952|4.651837|4.578347|3.778456|3.726306|0.210075|0.181098|0.143140|0.500000|
|5.512383|8.769588|0.204250|17.608750|9.016901|11.243196|9.415896|6.406346|6.931904|6.396301|5.112697|4.862804|7.635493|4.488845|3.452393|3.144273|2.585898|2.353114|2.467694|2.938290|65.350426|4.567389|4.031906|3.053777|2.764490|2.924131|3.751027|7.164180|5.868762|6.902110|4.399995|4.403616|0.142327|0.139696|0.122973|0.306860|0.500000|
|3.254355|3.512818|0.090610|4.833113|5.752963|7.951174|12.615506|17.622812|8.985852|5.925716|4.493755|4.710842|9.067992|6.166926|6.075870|5.837713|4.600620|3.991124|4.053001|4.830492|101.869089|7.826471|5.023713|4.109375|3.763252|4.579486|6.040229|2.987809|2.623916|2.848313|2.306798|2.311996|0.091183|0.096062|0.076399|0.144442|0.131272|0.500000|
|4.260886|4.544490|0.109173|6.771623|6.996766|8.893483|12.265986|17.582944|9.104540|7.209985|4.756538|4.430997|7.664104|4.599238|4.141180|4.099542|3.388880|2.969527|2.977586|3.428756|81.236683|6.033222|4.190133|3.367484|3.227477|3.876059|5.360290|3.777793|3.099927|3.237348|2.698652|2.653512|0.124845|0.123312|0.095238|0.241934|0.168742|0.306993|0.500000|
|3.612681|4.115819|0.096779|5.501494|4.442040|6.191823|6.412247|6.535784|8.793888|17.771061|8.525122|5.836655|7.993677|4.135182|3.597300|3.771078|3.082993|2.607527|2.541412|2.890392|72.677702|3.554286|2.930399|2.453319|2.302630|2.569816|3.147265|4.081256|3.431588|3.607179|3.203589|2.744015|0.109549|0.094354|0.084880|0.193762|0.166402|0.146746|0.206703|0.500000|
|2.590509|3.023002|0.076453|3.640143|3.152093|4.719498|4.534444|4.034159|5.793531|8.508301|17.788840|8.785077|7.971144|4.155648|3.560643|3.765472|3.055249|2.564340|2.490387|2.835002|71.485598|2.742327|2.459060|2.118431|1.932425|2.059160|2.374752|3.198408|3.072787|3.473350|3.054781|2.478195|0.074672|0.067757|0.064496|0.107448|0.119369|0.100864|0.108460|0.195281|0.500000|
|2.341450|2.761478|0.073787|3.370204|3.235421|4.932440|4.911806|4.118834|5.888594|5.804803|8.633728|17.793367|12.231953|6.992218|5.372515|5.147506|3.850410|3.262912|3.307929|4.028417|85.349785|3.105685|2.916354|2.509925|2.178034|2.249453|2.536416|2.742591|2.749996|3.325494|2.589261|2.328941|0.064676|0.063347|0.058635|0.092214|0.111737|0.108021|0.099415|0.123137|0.197056|0.500000|
|2.408908|2.829353|0.078543|3.508310|3.777650|5.868936|6.119285|4.639234|5.711267|4.507935|4.908226|7.385569|12.673973|17.577628|8.908159|6.017799|4.364988|4.012662|4.590958|6.644527|98.053231|4.137168|4.123493|3.477311|2.805669|2.802324|3.120720|2.626884|2.619238|3.185558|2.342936|2.316132|0.064624|0.067440|0.060078|0.091572|0.112504|0.126997|0.103414|0.100342|0.111701|0.219996|0.500000|
|2.848645|3.345079|0.093285|4.379657|5.280556|7.936257|9.712685|6.605614|6.945348|4.767865|4.483323|5.824351|12.575563|17.658010|8.888387|5.734513|4.245297|3.997435|4.704882|7.039652|97.759079|6.617970|6.387738|4.793002|3.676597|3.707615|4.336178|2.918087|2.801344|3.338456|2.415472|2.496688|0.075347|0.081962|0.069479|0.111703|0.135471|0.179783|0.133641|0.108259|0.100317|0.146224|0.305124|0.500000|
|2.260036|2.493323|0.065525|3.111223|3.217261|4.864358|5.430070|5.190796|6.415100|5.542683|5.641467|6.705408|10.197090|6.882985|8.910760|17.739876|8.951156|5.671445|4.953574|5.655944|130.309217|3.672272|3.144942|2.833413|2.522627|2.760854|3.064812|2.344517|2.199556|2.456886|2.046833|1.925734|0.063813|0.063415|0.055805|0.090467|0.093369|0.164132|0.123698|0.125310|0.128212|0.164444|0.156378|0.145725|0.500000|
|1.831838|1.945693|0.051804|2.307474|2.435153|3.867754|3.974551|3.466352|3.640364|3.321516|3.312689|3.630859|5.290606|4.062527|5.631013|8.902238|17.750988|8.936204|5.645840|4.965861|219.761456|2.937877|2.597846|2.528529|2.328461|2.551503|2.637691|1.829529|1.725210|1.875698|1.624461|1.557630|0.051786|0.052082|0.046102|0.066861|0.066582|0.113108|0.088180|0.083379|0.083062|0.097527|0.101123|0.097861|0.215871|0.500000|
|1.756373|1.873789|0.052093|2.173920|2.463741|4.140587|4.011931|2.999403|2.914056|2.483688|2.448031|2.830888|4.424571|4.100119|5.620539|4.954424|5.646215|8.916122|17.751980|8.909325|219.668761|3.364862|3.376965|3.713544|3.160572|3.129294|2.933768|1.708406|1.649962|1.822941|1.510678|1.544745|0.047786|0.051154|0.044750|0.059489|0.062105|0.095583|0.072999|0.062280|0.060943|0.079022|0.107688|0.111291|0.107580|0.124256|0.500000|
|2.123223|2.347680|0.066134|2.805879|3.286343|5.448189|5.532360|3.923548|3.875726|3.100338|3.053952|3.747570|6.329499|7.080865|8.893879|5.656042|4.961494|5.674900|8.969596|17.694583|130.396179|4.640508|4.974227|4.974445|3.713528|3.547944|3.564673|2.104631|2.049675|2.341807|1.831948|1.901705|0.056751|0.061784|0.053468|0.074332|0.082105|0.121017|0.089693|0.075020|0.073468|0.104227|0.184804|0.207225|0.124095|0.107713|0.216012|0.500000|
|3.040308|3.262795|0.089483|4.205934|5.770086|9.000848|12.690569|7.724652|5.400969|3.937120|3.349932|3.714120|6.879896|5.875768|5.883567|4.800662|4.081006|4.016602|4.578744|5.673422|103.062259|17.572964|9.042062|7.128108|5.873107|7.013652|8.966842|2.699641|2.449220|2.687488|2.115014|2.249618|0.081165|0.093121|0.073057|0.113505|0.112731|0.267527|0.162454|0.098886|0.078373|0.091787|0.126466|0.205810|0.120314|0.096626|0.112702|0.157150|0.500000|
|2.993857|3.408359|0.100945|4.153718|5.753709|10.274704|9.432922|4.954459|4.335022|3.350644|3.065179|3.533009|6.235147|5.754318|4.795088|3.661152|3.117036|3.164881|3.806084|4.943643|84.339956|8.815026|17.528178|8.805330|5.486330|4.823730|5.487108|2.814942|2.702887|3.112961|2.267192|2.553606|0.076050|0.090160|0.073985|0.101197|0.117035|0.134883|0.111091|0.083112|0.073053|0.091786|0.141990|0.235600|0.093365|0.074676|0.099278|0.165232|0.216131|0.500000|
|3.493861|3.815644|0.116892|4.398924|6.609339|14.796268|9.095470|4.463817|3.683091|2.991095|2.662374|2.894782|4.862094|3.971073|3.482433|2.904873|2.563226|2.585713|2.962880|3.525765|72.573485|8.819290|17.658565|8.854581|6.815560|5.683551|6.804666|2.983805|2.794063|3.067579|2.297318|2.731409|0.085761|0.110837|0.086440|0.105276|0.114209|0.117917|0.108042|0.077616|0.064808|0.074386|0.099460|0.141913|0.076424|0.063488|0.079028|0.109794|0.175619|0.304043|0.500000|
|2.384811|2.523268|0.072380|2.945171|3.777330|6.794636|6.279708|3.885192|3.302054|2.672925|2.455968|2.754691|4.624776|4.185552|4.392073|3.551879|3.322417|3.672076|4.626508|5.301974|100.857908|6.846309|8.802887|17.483296|8.852252|6.799145|5.680208|2.149526|2.036193|2.234129|1.778552|1.950439|0.062535|0.072795|0.060004|0.077230|0.080266|0.119482|0.092478|0.068276|0.059982|0.072756|0.103428|0.140797|0.086342|0.079112|0.130211|0.173998|0.212426|0.213166|0.173500|0.500000|
|2.415842|2.561428|0.075992|2.868599|3.679774|7.142647|5.540372|3.278714|2.862869|2.385103|2.214441|2.456448|4.000068|3.487944|3.385329|2.799940|2.599293|2.797495|3.379745|3.851854|80.229285|5.511318|8.839818|17.534220|8.816186|5.493252|4.835453|2.167267|2.087894|2.288434|1.802045|2.055395|0.061873|0.074094|0.061848|0.073064|0.077776|0.094344|0.080221|0.061595|0.054826|0.065537|0.090564|0.117656|0.070596|0.063618|0.096149|0.127631|0.144318|0.212792|0.214616|0.303345|0.500000|
|2.282570|2.289273|0.065844|2.534330|3.172592|6.054870|4.807674|3.016340|2.534847|2.161721|1.967183|2.109139|3.378914|2.791264|2.876143|2.550674|2.476373|2.679663|3.066283|3.207368|81.067021|4.839615|5.484707|8.809530|17.531512|8.817639|5.482864|1.942747|1.819306|1.920268|1.598554|1.788384|0.059805|0.071404|0.058546|0.067404|0.066567|0.090111|0.077397|0.057394|0.049214|0.055555|0.070732|0.088743|0.064809|0.062121|0.088101|0.096512|0.130972|0.123062|0.139771|0.214587|0.211811|0.500000|
|2.760534|2.744027|0.080533|2.993577|3.913778|8.041734|5.610766|3.282903|2.705390|2.303207|2.065861|2.192540|3.530258|2.844932|2.773526|2.445371|2.297720|2.396989|2.702016|2.948592|71.182546|5.657120|6.813676|8.861489|17.507240|8.853387|6.764388|2.251613|2.089312|2.187957|1.796672|2.079373|0.070438|0.088973|0.070593|0.077745|0.076660|0.093630|0.084913|0.061586|0.051543|0.057122|0.071976|0.092699|0.063607|0.057968|0.075144|0.088993|0.134541|0.139857|0.201604|0.173834|0.214788|0.303120|0.500000|
|2.545723|2.538315|0.070194|2.960728|3.749057|6.597847|6.268558|4.154026|3.237285|2.687142|2.359559|2.504309|4.136186|3.350422|3.605977|3.296266|3.199907|3.372466|3.706624|3.858236|98.304863|6.768965|5.622865|6.780057|8.857136|17.489771|8.837359|2.140009|1.945884|2.048337|1.716876|1.852096|0.068605|0.079823|0.063285|0.081890|0.076879|0.134935|0.106471|0.071525|0.058050|0.064195|0.080385|0.105030|0.083368|0.079916|0.100304|0.107602|0.206820|0.125815|0.131102|0.199898|0.139376|0.215392|0.173838|0.500000|
|2.722554|2.600686|0.072384|2.908982|3.663267|6.831059|5.568750|3.567797|2.808182|2.411944|2.109363|2.186219|3.516767|2.739461|2.802958|2.603245|2.508020|2.582889|2.776688|2.907096|78.129725|5.491459|4.836558|5.492176|8.810887|17.537132|8.831307|2.160986|1.944204|1.997001|1.707176|1.885689|0.072746|0.088057|0.068387|0.080223|0.073305|0.107360|0.096510|0.065853|0.052644|0.056057|0.067397|0.085604|0.068162|0.064394|0.075841|0.082324|0.142320|0.106472|0.127448|0.139414|0.123191|0.211344|0.214879|0.303605|0.500000|
|4.097741|3.903730|0.109102|4.514120|6.592749|13.224906|9.282073|4.977258|3.643408|3.046222|2.565691|2.633472|4.352900|3.271035|3.077310|2.784011|2.523367|2.488554|2.687447|3.008412|71.892808|8.860665|6.806489|5.652472|6.739227|8.824201|17.578614|2.980886|2.589754|2.651544|2.181268|2.490395|0.104640|0.142862|0.097638|0.119801|0.106360|0.134931|0.134879|0.083427|0.062933|0.065859|0.079161|0.106687|0.075026|0.064325|0.070900|0.086189|0.175162|0.139856|0.200867|0.131255|0.126344|0.138622|0.197743|0.173511|0.214686|0.500000|
|3.603667|3.470378|0.092008|4.251424|5.639735|9.271956|9.605951|6.251353|4.187345|3.446565|2.818319|2.862215|4.801929|3.540885|3.505839|3.297415|3.006215|2.903889|3.038751|3.341669|82.923226|8.828351|5.490214|4.850349|5.486880|8.823861|17.512968|2.783480|2.398417|2.467683|2.078153|2.233796|0.098632|0.117735|0.085050|0.122791|0.102945|0.189245|0.175812|0.095008|0.068417|0.070406|0.082820|0.111185|0.089085|0.076986|0.078261|0.091174|0.214891|0.123261|0.139512|0.127559|0.106699|0.123241|0.138902|0.215793|0.211824|0.302639|0.500000|
|6.224996|8.803316|0.176515|7.479554|4.694642|7.219063|5.234757|3.862620|4.104384|4.575630|3.950458|3.433375|4.747717|2.903134|2.445939|2.352929|2.030688|1.854074|1.894486|2.148278|53.808783|2.987733|2.711324|2.233576|2.122891|2.252056|2.744897|17.494222|8.831852|6.679908|7.254653|5.505517|0.179614|0.133026|0.150094|0.208157|0.212412|0.088201|0.115054|0.139999|0.104619|0.083218|0.076042|0.083192|0.070665|0.054066|0.048503|0.059420|0.076010|0.076253|0.078314|0.059025|0.058177|0.052630|0.059883|0.059384|0.058996|0.079829|0.077771|0.500000|
|7.628907|8.829196|0.192388|5.641782|4.076429|6.887976|4.440218|3.114662|3.116029|3.286174|2.916311|2.653194|3.725448|2.405970|2.079438|1.990218|1.758132|1.636543|1.681892|1.881633|48.369220|2.678103|2.498066|2.096116|2.034150|2.133301|2.558997|17.523281|8.934272|5.491317|7.093897|7.076808|0.204400|0.148476|0.220732|0.149396|0.143927|0.073783|0.092525|0.098641|0.077966|0.066396|0.063597|0.070138|0.058524|0.046892|0.043699|0.052645|0.067175|0.068924|0.074215|0.054601|0.055254|0.050652|0.058589|0.055411|0.056875|0.076759|0.071653|0.305690|0.500000|
|3.879090|5.550851|0.148311|5.771649|4.361753|6.821330|5.158757|3.687931|4.331321|4.569943|4.589525|4.361515|5.743591|3.533778|2.782933|2.572730|2.167688|1.990099|2.077803|2.425661|56.611428|3.001585|2.900968|2.358041|2.130608|2.171677|2.574253|6.785665|8.731263|17.534479|6.907241|5.495407|0.101618|0.095104|0.098333|0.137356|0.218675|0.085844|0.098261|0.119154|0.120021|0.109873|0.098235|0.100233|0.076521|0.056595|0.053042|0.068354|0.077830|0.086996|0.082731|0.062843|0.062736|0.053032|0.059474|0.057936|0.055539|0.072977|0.070161|0.198150|0.139595|0.500000|
|3.395235|4.573374|0.135805|4.248808|3.562001|6.043621|4.194934|2.881824|3.191205|3.236030|3.289454|3.273761|4.373995|2.910203|2.363721|2.166592|1.872189|1.758534|1.855268|2.139559|50.921457|2.595643|2.632072|2.188179|1.981422|1.968252|2.271532|5.439816|8.787295|17.533619|7.019528|6.943153|0.086347|0.084475|0.091207|0.100998|0.140075|0.069701|0.076732|0.085584|0.088083|0.087142|0.083135|0.083984|0.062897|0.048898|0.048209|0.061450|0.066966|0.078919|0.076873|0.057732|0.059693|0.049774|0.056112|0.052133|0.050747|0.065330|0.060862|0.138928|0.123574|0.301922|0.500000|
|4.358986|6.630177|0.213935|6.299338|5.198949|8.761494|5.676553|3.661349|3.925680|3.757420|3.587292|3.638376|5.228004|3.485643|2.743186|2.455605|2.091100|1.967092|2.101130|2.470564|56.039457|3.359285|3.413370|2.694249|2.410114|2.394876|2.855931|6.661370|8.712594|17.554381|5.504559|6.902623|0.105619|0.109573|0.111703|0.133800|0.216206|0.085679|0.095679|0.098163|0.091031|0.093225|0.096392|0.105414|0.070714|0.053929|0.054325|0.071625|0.083756|0.102574|0.101940|0.069748|0.072594|0.059216|0.068628|0.062493|0.060902|0.083168|0.075282|0.160423|0.138602|0.300969|0.302554|0.500000|
|3.863747|4.515943|0.116669|3.676453|2.904458|4.928116|3.402827|2.452398|2.597666|2.816118|2.707564|2.466629|3.283962|2.133331|1.849973|1.781703|1.583595|1.474885|1.510190|1.679009|43.979124|2.122918|2.039643|1.754547|1.676676|1.725086|1.992552|7.005221|8.737523|5.510412|17.533146|6.918024|0.105857|0.088606|0.111809|0.097772|0.105812|0.059826|0.070472|0.082135|0.075851|0.063774|0.058281|0.060612|0.052567|0.042493|0.039374|0.046976|0.054895|0.057813|0.059540|0.046424|0.047069|0.042518|0.047814|0.045626|0.045895|0.058181|0.055431|0.181470|0.215229|0.140697|0.142169|0.122431|0.500000|
|3.236127|3.969759|0.108847|3.442736|2.808577|4.776047|3.344304|2.391762|2.601169|2.784971|2.796325|2.615654|3.419737|2.241844|1.914429|1.821705|1.609634|1.504015|1.552071|1.739236|44.595472|2.100563|2.064497|1.773207|1.662333|1.683416|1.925519|5.510993|8.746136|6.948522|17.534624|6.982464|0.086166|0.077555|0.091139|0.088572|0.104669|0.058653|0.066675|0.078050|0.078653|0.069123|0.062689|0.063404|0.053525|0.042916|0.040490|0.049021|0.054698|0.059785|0.060023|0.047084|0.048056|0.042257|0.047205|0.044740|0.044344|0.055664|0.052862|0.144805|0.144014|0.170275|0.210925|0.141594|0.301613|0.500000|
|3.631292|4.535722|0.114282|4.095522|3.136530|5.103586|3.757029|2.785288|3.108401|3.503609|3.474186|3.076599|3.955983|2.484272|2.111558|2.039263|1.782326|1.637479|1.670875|1.877034|48.169469|2.288347|2.176356|1.852020|1.740219|1.798170|2.090557|6.925786|8.738612|6.945953|17.534546|5.511029|0.101031|0.085134|0.097893|0.109717|0.127191|0.067100|0.079119|0.100983|0.099213|0.078889|0.068254|0.069308|0.061083|0.047759|0.043109|0.052142|0.059907|0.062776|0.062371|0.049536|0.049390|0.044024|0.048942|0.048067|0.047252|0.059893|0.058381|0.217703|0.171783|0.206847|0.173261|0.140734|0.301460|0.301562|0.500000|
|5.006748|6.512475|0.239358|4.632589|4.012176|7.626649|4.301739|2.773663|2.762807|2.703012|2.525212|2.483122|3.554351|2.443794|2.071016|1.903613|1.683709|1.608335|1.702433|1.929955|47.375509|2.727130|2.783093|2.312389|2.181991|2.160727|2.524023|6.741131|8.699765|6.867603|5.502944|17.563665|0.113765|0.121177|0.149709|0.106606|0.126868|0.067249|0.076460|0.074923|0.066324|0.064460|0.066639|0.073624|0.054338|0.044091|0.044871|0.055828|0.067217|0.078536|0.086611|0.058821|0.063124|0.054203|0.064278|0.055326|0.056812|0.076791|0.066773|0.137659|0.171029|0.139967|0.170030|0.204654|0.140610|0.141732|0.122378|0.500000|
|3.664130|4.531300|0.141695|3.617368|3.110685|5.643618|3.550783|2.392165|2.476513|2.496613|2.424635|2.369160|3.262953|2.229424|1.900252|1.765486|1.567950|1.492927|1.569019|1.766325|44.281556|2.275579|2.316961|1.974424|1.852707|1.835216|2.097273|5.467600|8.768210|6.950405|6.989862|17.534227|0.090354|0.089284|0.108032|0.087770|0.104894|0.058815|0.065836|0.069024|0.065411|0.062675|0.062097|0.065387|0.050720|0.041330|0.041375|0.050805|0.057745|0.066580|0.069857|0.051228|0.054263|0.046780|0.053756|0.047845|0.048367|0.062181|0.056175|0.123271|0.143820|0.141309|0.209136|0.171523|0.171445|0.211058|0.142025|0.302465|0.500000|
|4.671466|5.404150|0.161196|3.884586|3.241795|5.909195|3.617646|2.447837|2.466470|2.509596|2.357036|2.249660|3.136310|2.118861|1.834136|1.725549|1.541084|1.462361|1.524090|1.701385|43.622424|2.303537|2.283329|1.950070|1.874249|1.890226|2.185012|6.893421|8.745822|5.500415|6.942501|17.531833|0.113844|0.107707|0.149387|0.096428|0.105757|0.059890|0.069323|0.071511|0.063507|0.058437|0.057705|0.062260|0.049783|0.040873|0.040152|0.048500|0.057937|0.063908|0.069198|0.050392|0.052908|0.047175|0.054742|0.048929|0.050425|0.065800|0.059264|0.142759|0.214189|0.122479|0.141487|0.140338|0.207077|0.172213|0.140945|0.301609|0.301683|0.500000|
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