Version2.1
2021-01-06T13:21:12Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
04-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCN(CCN3CCN(c1cccc2ccccc12)CC3)C5CCc4ccc(O)cc4C5 579961 CHEMBL569747
RHF
6-31G(d)
(6D,7F)
CCCN(CCN3CCN(c1cccc2ccccc12)CC3)C5CCc4ccc(O)cc4C5
C01[X(C29H37N3O1)]
204
C1
569
CCCN(C1CCc2c(C1)cc(cc2)O)CCN1CCN(CC1)c1cccc2c1cccc2
CCCN(C1CCc2c(C1)cc(cc2)O)CCN1CCN(CC1)c1cccc2c1cccc2
CCCN(CCN1CCN(CC1)c2cccc3ccccc23)C4CCc5ccc(O)cc5C4
InChIKey=JCZBIVTZYYLWOL-UHFFFAOYSA-N
InChI=1S/C29H37N3O/c1-2-14-31(26-12-10-23-11-13-27(33)22-25(23)21-26)18-15-30-16-19-32(20-17-30)29-9-5-7-24-6-3-4-8-28(24)29/h3-9,11,13,22,26,33H,2,10,12,14-21H2,1H3
InChI=1/C29H37N3O/c1-2-14-31(26-12-10-23-11-13-27(33)22-25(23)21-26)18-15-30-16-19-32(20-17-30)29-9-5-7-24-6-3-4-8-28(24)29/h3-9,11,13,22,26,33H,2,10,12,14-21H2,1H3
CCCN(CCN3CCN(c1cccc2ccccc12)CC3)C5CCc4ccc(O)cc4C5
C01[X(C29H37N3O1)]
204
C01
569
CCCN(C1CCc2c(C1)cc(cc2)O)CCN1CCN(CC1)c1cccc2c1cccc2
CCCN([C@H]1CC[C]2[C]([CH][C]([CH][CH]2)O)C1)CCN1CC[N@](CC1)[C]1[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2
CCCN(CCN1CCN(CC1)[C]2[CH]C=C[C]3C=CC=C[C]23)[C@H]4CC[C]5[CH][CH][C](O)[CH][C]5C4
InChIKey=JCZBIVTZYYLWOL-SANMLTNESA-N
InChI=1S/C29H37N3O/c1-2-14-31(26-12-10-23-11-13-27(33)22-25(23)21-26)18-15-30-16-19-32(20-17-30)29-9-5-7-24-6-3-4-8-28(24)29/h3-9,11,13,22,26,33H,2,10,12,14-21H2,1H3/t26-/m0/s1
InChI=1/C29H37N3O/c1-2-14-31(26-12-10-23-11-13-27(33)22-25(23)21-26)18-15-30-16-19-32(20-17-30)29-9-5-7-24-6-3-4-8-28(24)29/h3-9,11,13,22,26,33H,2,10,12,14-21H2,1H3/t26-/m0/s1
3148.6010520162
-1357.915953
1-A
27786.5762
120
449
569
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10.47222
1.0748 -0.4456 0.8203
1.4236
|XX|YY|ZZ|XY|XZ|YZ|
-187.6773 -191.5210 -197.0741 -7.1575 10.4181 -7.2457
|XX|YY|ZZ|XY|XZ|YZ|
4.4135 0.5698 -4.9833 -7.1575 10.4181 -7.2457
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
115.9719 -14.5733 7.8613 76.2294 -177.6228 7.3474 -33.8871 -1.3542 4.2358 11.0910
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-28897.4632 -5085.6918 -2032.3737 -771.3251 401.6134 -511.0147 48.7873 64.6631 -71.3841 -5291.0702 -5450.8968 -1205.4010 -146.0305 -98.9798 36.3369
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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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8.3505 15.0204 17.2546 31.8445 38.4442 45.8645 60.8310 62.0707 83.4118 90.5056 101.6385 125.9917 136.2100 162.6432 183.2855 194.9709 199.5472 221.4810 224.7837 240.4766 250.8552 259.5964 276.5232 291.5000 305.9487 307.1409 314.0931 342.8279 355.9430 370.7433 393.9795 418.5109 440.0678 452.5403 458.7285 484.4562 489.0531 498.2082 502.7279 507.3099 518.8634 520.2297 538.7024 563.3201 579.0125 591.1407 607.4775 632.7868 644.1055 657.2535 702.2550 721.7726 732.4619 775.2146 788.7089 795.1230 801.9413 821.1986 829.7751 850.3607 854.3953 874.6321 877.3434 888.1409 903.5334 911.4398 914.5697 946.4943 953.9799 961.2552 976.2216 980.6592 988.5894 1005.9285 1009.9473 1017.0493 1025.5353 1040.6524 1045.3419 1068.4106 1081.6495 1083.3951 1095.3978 1108.3766 1108.5264 1114.5748 1123.8349 1129.0025 1145.1009 1151.6260 1169.0564 1187.5230 1190.1878 1191.4529 1205.1311 1210.2337 1216.5282 1221.5589 1228.8241 1237.1699 1246.5707 1262.9139 1273.6154 1275.3113 1282.3369 1286.0282 1294.8738 1303.0008 1309.1118 1314.2634 1322.6313 1341.2646 1348.5734 1363.4711 1364.5015 1376.9896 1386.9186 1390.7717 1399.4130 1412.1393 1418.8897 1422.2893 1423.5540 1443.5653 1456.0708 1459.6210 1465.9578 1470.3424 1479.0221 1480.8958 1488.7659 1502.1509 1508.2927 1511.6572 1513.4677 1525.5848 1543.4452 1549.1080 1563.9861 1565.0505 1571.3009 1581.9578 1587.8137 1598.0641 1602.5598 1622.1087 1628.7680 1628.8546 1636.1664 1637.5733 1638.8004 1644.3970 1644.7948 1648.1200 1650.4059 1652.8428 1656.8360 1662.4398 1665.4235 1668.7241 1681.0978 1681.3363 1784.9116 1786.6511 1803.7766 1827.8216 1837.3163 3118.6116 3129.4171 3144.1076 3153.0474 3153.7314 3159.5743 3170.8559 3179.7352 3195.5319 3199.4556 3203.8010 3206.7420 3218.1466 3228.6033 3230.0978 3240.0694 3244.2275 3246.3162 3256.1625 3258.9721 3263.6191 3264.5751 3266.5351 3267.8722 3274.6959 3302.3115 3337.4486 3351.3216 3355.1158 3358.5742 3364.4407 3372.4704 3373.9143 3381.5307 3390.5677 3416.0639 4119.0409
4.6279 5.2019 5.0684 4.0750 3.3961 3.8395 3.6177 3.9059 1.7333 3.9469 3.6956 3.4025 3.9541 4.0591 3.7404 3.8216 3.4663 2.1635 3.1684 2.7855 1.3142 2.1782 2.6351 2.6818 1.9806 1.3575 2.8702 3.3732 3.3895 3.4502 2.6130 3.2194 3.3655 2.6642 2.8446 3.2252 2.9805 3.5280 3.5750 3.7917 3.5471 3.3479 2.9727 6.0624 5.5158 3.5855 2.9961 4.0120 3.2236 3.5912 4.0482 3.8889 3.4402 2.9271 3.2610 2.9861 1.2154 4.2745 1.4124 1.3888 5.1186 2.3060 2.0980 1.8891 1.6768 1.9850 1.9768 1.5931 1.7224 1.3453 1.5534 1.6068 2.4057 2.0385 3.6775 1.5303 1.8907 3.1266 2.0551 1.3883 3.8235 2.2755 1.3352 1.3661 2.5271 2.5893 1.9412 1.5479 2.1537 2.8962 2.1363 2.4298 1.9625 2.3759 2.0555 2.0721 2.1178 2.5790 1.9876 1.9468 2.0143 2.1195 1.5531 1.2351 1.9005 1.9205 2.1185 1.5952 1.4122 1.8136 1.6728 1.0764 1.6441 1.9187 1.8397 1.4966 1.6205 1.7742 1.4530 1.5009 1.4819 1.4024 2.1009 1.4159 1.7798 1.2735 1.2757 1.3237 3.0244 1.6910 1.5438 1.4346 1.3022 1.5161 1.4656 1.4604 1.4289 1.9863 1.2547 1.4136 1.4847 1.4662 1.6394 1.5570 1.9357 2.7815 2.2738 1.1479 1.0601 1.1029 1.0875 1.0540 1.0750 1.0979 1.0870 1.1122 1.1123 1.1083 1.0985 1.0999 2.8594 3.1487 6.4674 6.7839 4.7976 5.8718 5.8409 1.0746 1.0730 1.0744 1.0718 1.0728 1.0710 1.0740 1.0705 1.0378 1.0698 1.0700 1.0640 1.0798 1.0940 1.0939 1.0941 1.0943 1.0981 1.0908 1.1003 1.1010 1.0959 1.0965 1.0923 1.0911 1.0898 1.0886 1.0874 1.0873 1.0958 1.0921 1.0922 1.0949 1.0972 1.0949 1.0938 1.0668
0.0002 0.0007 0.0009 0.0024 0.0030 0.0048 0.0079 0.0089 0.0071 0.0190 0.0225 0.0318 0.0432 0.0633 0.0740 0.0856 0.0813 0.0625 0.0943 0.0949 0.0487 0.0865 0.1187 0.1343 0.1092 0.0754 0.1668 0.2336 0.2530 0.2794 0.2390 0.3322 0.3840 0.3215 0.3527 0.4460 0.4200 0.5159 0.5323 0.5749 0.5626 0.5338 0.5083 1.1335 1.0895 0.7382 0.6514 0.9465 0.7880 0.9140 1.1763 1.1936 1.0874 1.0364 1.1952 1.1123 0.4605 1.6984 0.5730 0.5917 2.2015 1.0393 0.9515 0.8779 0.8065 0.9716 0.9742 0.8409 0.9236 0.7324 0.8722 0.9105 1.3852 1.2154 2.2101 0.9327 1.1716 1.9949 1.3231 0.9337 2.6356 1.5736 0.9439 0.9888 1.8297 1.8952 1.4445 1.1625 1.6639 2.2631 1.7202 2.0189 1.6379 1.9872 1.7589 1.7881 1.8466 2.2675 1.7683 1.7556 1.8442 1.9917 1.4843 1.1836 1.8413 1.8714 2.0928 1.5957 1.4259 1.8456 1.7241 1.1409 1.7617 2.1016 2.0182 1.6719 1.8366 2.0219 1.6765 1.7634 1.7578 1.6715 2.5084 1.7385 2.2233 1.5986 1.6153 1.6860 3.8979 2.1849 2.0160 1.9073 1.7454 2.0412 1.9779 2.0026 2.0056 2.8084 1.8082 2.0400 2.1597 2.1619 2.4353 2.3428 2.9290 4.3122 3.5540 1.7944 1.6720 1.7426 1.7208 1.6792 1.7135 1.7571 1.7445 1.7901 1.7990 1.8047 1.7951 1.8046 4.7612 5.2443 12.1399 12.7588 9.1969 11.5583 11.6172 6.1579 6.1912 6.2574 6.2783 6.2867 6.2993 6.3623 6.3771 6.2438 6.4524 6.4710 6.4462 6.5887 6.7187 6.7248 6.7675 6.7860 6.8182 6.8144 6.8852 6.9092 6.8813 6.8937 6.8727 6.8938 7.0024 7.1443 7.1954 7.2112 7.2825 7.2834 7.3189 7.3436 7.3917 7.4160 7.5201 10.6638
0.0101 0.0177 0.0471 0.0054 0.1827 0.0262 0.2083 0.2282 0.1781 0.4464 0.1322 0.0430 0.2679 0.2041 1.1318 1.1924 0.3467 0.9504 7.4041 1.9653 0.1541 2.0561 0.9055 0.5462 38.4244 93.0755 0.3907 2.3482 0.6127 7.1110 3.8000 2.9682 5.5650 4.3021 4.8316 2.4656 8.5457 1.7927 1.9948 0.6502 1.9085 0.7467 0.4428 0.5856 0.6015 0.3068 1.5649 3.1340 1.7336 2.2966 3.4394 8.1953 2.9656 2.2280 8.2778 3.1270 1.6798 10.1911 0.5329 3.8638 3.5490 16.0670 41.7447 6.5338 47.3758 22.0002 17.0055 2.3721 6.1544 2.9974 10.9471 1.8059 2.1003 7.4336 12.8971 1.2284 8.2348 18.0922 3.1137 0.8902 8.2921 3.2514 0.3743 4.2206 38.5073 14.1208 20.5475 6.4729 1.7594 8.7820 28.9360 10.7349 1.6294 5.2443 15.7320 10.4120 7.8659 38.5665 5.9430 60.3316 47.5617 27.3731 2.2014 7.1693 51.2810 0.5345 21.6860 17.0408 4.4023 17.7571 55.4405 0.6468 54.9760 9.0846 28.4780 67.4267 43.7461 27.4642 9.5359 20.7860 20.1340 17.7065 82.3241 30.3739 8.3800 41.2605 10.2965 17.4034 5.8594 9.0134 0.0435 23.8264 3.6254 3.8759 58.4450 7.9586 7.0470 60.3836 12.4881 63.0838 11.4289 9.9904 0.1916 2.1077 8.7752 20.1387 12.7276 2.1454 0.1684 3.0776 1.5233 1.2018 6.0427 4.5149 0.7016 3.4275 18.6263 0.9748 4.4179 1.3223 106.4315 15.3815 53.5181 34.8069 24.3447 82.7037 4.0366 25.0390 29.0103 55.8420 11.2471 33.5721 95.5940 74.3067 34.3043 52.7499 14.6248 26.3644 14.7778 43.3994 24.7373 22.1425 15.6547 3.0294 40.3862 60.5735 60.4680 69.0674 161.2900 32.9598 57.1333 14.9957 74.1040 19.4686 0.9769 1.7081 33.9547 15.8008 7.3212 45.1797 52.2473 21.1397 9.6258 95.1478
7.4943 2.7839 3.0395 1.3597 1.5543 1.7202 4.2243 1.1678 0.3488 8.5264 0.4076 0.5117 1.2741 2.1630 0.1237 0.1332 0.5201 0.2768 1.4300 1.1996 0.1330 0.7165 0.3180 0.8771 1.2554 1.5130 0.7869 1.4429 1.7870 3.3954 0.4118 0.8212 2.2720 2.0809 1.1016 2.9565 2.0767 3.0798 2.5914 3.9825 1.6823 1.0102 1.4591 8.0339 2.2192 4.9471 1.5157 1.8314 1.7442 0.4173 1.5912 3.7469 2.2460 2.0671 4.4540 24.2488 3.8183 14.2935 4.0732 0.8270 1.0635 4.0748 2.8961 3.6903 0.9636 4.6752 11.2781 3.8419 11.7051 0.9977 2.1235 0.8600 2.6339 3.3862 3.5915 2.1172 1.8469 7.0550 2.5951 0.9415 8.0657 5.3624 1.0457 1.3628 1.6112 10.5709 5.5080 5.8218 8.3576 6.5650 9.4282 4.0828 2.6016 3.2115 1.9336 5.7940 5.6157 0.9774 2.2899 5.7639 4.4800 7.7361 11.5732 2.2877 16.7724 3.2184 3.1813 2.0471 2.2798 5.7681 4.5333 7.6241 2.9843 5.3904 3.2631 5.2706 5.9708 5.5895 7.4769 12.3100 5.5428 4.9179 5.6639 3.4421 18.1457 5.6856 7.7510 14.5519 144.0713 98.0740 65.7085 3.6418 2.0014 11.1281 3.7820 5.7354 0.1777 8.2778 1.3736 0.7878 1.3738 5.7323 1.4145 13.3813 28.8083 0.6879 5.9987 12.8466 29.1212 10.1533 9.1006 18.3381 21.4966 0.8015 2.1958 7.2519 4.9780 19.3276 9.0297 6.8775 1.3449 6.6556 12.2232 144.0598 2.3248 19.6566 2.8571 14.8112 39.7316 115.4513 7.8209 46.9143 37.2318 22.0658 90.9543 88.8837 44.4336 53.3318 177.7771 30.6725 94.5820 115.0619 22.8756 9.7192 57.6145 124.4440 61.8079 102.8973 48.3359 41.0659 104.2755 90.1328 48.4807 75.8499 36.3144 45.7970 152.2353 134.2140 79.6495 126.0753 228.4137 171.9643 102.6001 121.4961
0.7500 0.7487 0.7497 0.7500 0.7430 0.7491 0.7480 0.7088 0.7404 0.7498 0.6324 0.7434 0.4163 0.1149 0.6564 0.4650 0.7500 0.3769 0.7492 0.7049 0.3124 0.7453 0.2518 0.5721 0.5459 0.6634 0.6140 0.2682 0.5799 0.7336 0.5634 0.7498 0.1719 0.7324 0.3590 0.7068 0.5669 0.7473 0.1978 0.2613 0.4237 0.4479 0.7460 0.5807 0.7199 0.1638 0.7481 0.6036 0.4958 0.4139 0.4286 0.5227 0.2107 0.0904 0.1963 0.0884 0.0631 0.1066 0.6544 0.7471 0.2876 0.6173 0.7116 0.2498 0.2204 0.2764 0.1679 0.7495 0.1875 0.4036 0.7163 0.6079 0.6702 0.3228 0.3128 0.7455 0.3964 0.1658 0.6583 0.7337 0.1881 0.6274 0.5473 0.7465 0.7500 0.4334 0.7498 0.6376 0.2684 0.1878 0.6880 0.7232 0.7299 0.1916 0.1499 0.5542 0.6808 0.6366 0.2383 0.7425 0.4711 0.3360 0.5604 0.7294 0.4994 0.6837 0.6096 0.3878 0.3034 0.3125 0.7492 0.7477 0.5629 0.5884 0.3773 0.7140 0.4102 0.6638 0.5167 0.5477 0.6804 0.1674 0.3919 0.7379 0.7284 0.3211 0.7439 0.6899 0.1211 0.1975 0.2220 0.1900 0.7281 0.4189 0.4970 0.6311 0.7235 0.2662 0.7482 0.2836 0.6638 0.7488 0.3875 0.2165 0.5822 0.7146 0.2395 0.7499 0.6881 0.7227 0.7115 0.7465 0.7362 0.6300 0.6140 0.5698 0.6726 0.6500 0.6562 0.7114 0.0478 0.1914 0.5905 0.4838 0.1984 0.7006 0.3317 0.2691 0.2776 0.1580 0.7160 0.3148 0.2085 0.3776 0.1676 0.0165 0.6272 0.2446 0.0842 0.1241 0.3173 0.7298 0.2843 0.3753 0.7299 0.2829 0.5000 0.5114 0.4916 0.2002 0.3465 0.1924 0.1914 0.6244 0.7064 0.7236 0.1866 0.7499 0.2568 0.4943 0.1436 0.1324 0.1723 0.2998
0.8571 0.8563 0.8570 0.8571 0.8526 0.8566 0.8558 0.8296 0.8508 0.8570 0.7748 0.8528 0.5879 0.2060 0.7925 0.6348 0.8571 0.5474 0.8566 0.8269 0.4761 0.8540 0.4023 0.7278 0.7062 0.7977 0.7608 0.4229 0.7341 0.8463 0.7208 0.8570 0.2934 0.8455 0.5283 0.8282 0.7236 0.8554 0.3303 0.4143 0.5952 0.6187 0.8545 0.7347 0.8371 0.2815 0.8559 0.7528 0.6629 0.5855 0.6000 0.6865 0.3481 0.1658 0.3282 0.1624 0.1187 0.1927 0.7911 0.8552 0.4467 0.7634 0.8315 0.3997 0.3612 0.4331 0.2875 0.8568 0.3158 0.5751 0.8347 0.7561 0.8025 0.4880 0.4766 0.8542 0.5677 0.2844 0.7940 0.8464 0.3166 0.7711 0.7074 0.8548 0.8571 0.6047 0.8570 0.7787 0.4232 0.3162 0.8152 0.8394 0.8438 0.3216 0.2608 0.7132 0.8101 0.7779 0.3849 0.8522 0.6405 0.5029 0.7182 0.8436 0.6661 0.8122 0.7575 0.5589 0.4655 0.4762 0.8566 0.8556 0.7204 0.7409 0.5479 0.8331 0.5818 0.7979 0.6813 0.7078 0.8098 0.2867 0.5631 0.8492 0.8428 0.4861 0.8531 0.8165 0.2160 0.3299 0.3633 0.3193 0.8427 0.5904 0.6640 0.7738 0.8396 0.4204 0.8560 0.4419 0.7979 0.8564 0.5586 0.3560 0.7360 0.8336 0.3865 0.8571 0.8152 0.8390 0.8314 0.8548 0.8481 0.7730 0.7608 0.7259 0.8043 0.7879 0.7924 0.8314 0.0913 0.3214 0.7425 0.6521 0.3312 0.8240 0.4981 0.4240 0.4345 0.2730 0.8345 0.4789 0.3450 0.5482 0.2872 0.0324 0.7709 0.3931 0.1553 0.2208 0.4817 0.8438 0.4428 0.5458 0.8438 0.4410 0.6667 0.6768 0.6592 0.3336 0.5146 0.3227 0.3214 0.7688 0.8279 0.8397 0.3145 0.8571 0.4087 0.6616 0.2511 0.2339 0.2939 0.4613
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 6 7 6 6 7 6 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 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
12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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
8797.4842 44123.1848 48104.4932
0.99998 0.00643 0.00268 -0.00640 0.99993 -0.01014 -0.00275 0.01013 0.99994
1
0.00985 0.00196 0.00180
0.20514 0.04090 0.03752
12.01 21.61 24.83 45.82 55.31 65.99 87.52 89.31 120.01 130.22 146.24 181.27 195.98 234.01 263.71 280.52 287.10 318.66 323.41 345.99 360.92 373.50 397.86 419.40 440.19 441.91 451.91 493.25 512.12 533.42 566.85 602.14 633.16 651.10 660.01 697.02 703.64 716.81 723.31 729.91 746.53 748.49 775.07 810.49 833.07 850.52 874.02 910.44 926.72 945.64 1010.39 1038.47 1053.85 1115.36 1134.78 1144.00 1153.81 1181.52 1193.86 1223.48 1229.28 1258.40 1262.30 1277.84 1299.98 1311.36 1315.86 1361.79 1372.56 1383.03 1404.57 1410.95 1422.36 1447.31 1453.09 1463.31 1475.52 1497.27 1504.01 1537.20 1556.25 1558.76 1576.03 1594.71 1594.92 1603.62 1616.95 1624.38 1647.54 1656.93 1682.01 1708.58 1712.41 1714.23 1733.91 1741.26 1750.31 1757.55 1768.00 1780.01 1793.54 1817.05 1832.45 1834.89 1845.00 1850.31 1863.03 1874.73 1883.52 1890.93 1902.97 1929.78 1940.30 1961.73 1963.21 1981.18 1995.47 2001.01 2013.44 2031.75 2041.47 2046.36 2048.18 2076.97 2094.96 2100.07 2109.19 2115.49 2127.98 2130.68 2142.00 2161.26 2170.10 2174.94 2177.54 2194.98 2220.67 2228.82 2250.23 2251.76 2260.75 2276.08 2284.51 2299.26 2305.73 2333.85 2343.43 2343.56 2354.08 2356.10 2357.87 2365.92 2366.49 2371.28 2374.57 2378.07 2383.82 2391.88 2396.17 2400.92 2418.72 2419.07 2568.09 2570.59 2595.23 2629.83 2643.49 4486.99 4502.53 4523.67 4536.53 4537.52 4545.92 4562.15 4574.93 4597.66 4603.30 4609.56 4613.79 4630.20 4645.24 4647.39 4661.74 4667.72 4670.72 4684.89 4688.93 4695.62 4697.00 4699.82 4701.74 4711.56 4751.29 4801.84 4821.80 4827.26 4832.24 4840.68 4852.23 4854.31 4865.27 4878.27 4914.95 5926.38
0.658060
0.686193
0.687137
0.594963
-1357.257893
-1357.229760
-1357.228816
-1357.320990
3.091531D-04
MUNgauss
RevisionA2.0
retrievium
06-Jan-2021
DUDE CCCN(CCN3CCN(c1cccc2ccccc12)CC3)C5CCc4ccc(O)cc4C5 579961 CHEMBL569747
RHF
6-31G(d)
(6D,10F)
C1
443.293663
|X|Y|Z|
61.480610 39.207426 149.898239
71.225309
29
|36.858105|
|12.463141|36.858105|
|7.493717|12.460395|36.858105|
|4.956950|7.656362|13.075448|53.358707|
|3.899499|5.197973|7.781140|17.829779|36.858105|
|3.709436|4.789363|6.031995|10.552463|12.452667|36.858105|
|2.995960|3.571243|4.329328|6.909528|7.661065|13.111040|53.358707|
|2.816715|3.219982|3.639967|5.367142|5.072900|7.888956|17.854106|36.858105|
|2.349669|2.596837|2.916802|4.234576|3.896385|5.074130|10.607908|12.524472|36.858105|
|2.101698|2.347537|2.631222|3.951103|3.637630|4.504731|9.100985|7.845213|13.120541|53.358707|
|1.828814|2.002682|2.213178|3.263635|2.892824|3.376726|6.119512|5.089731|7.781984|18.214379|36.858105|
|1.750180|1.882992|2.084235|3.006559|2.631924|2.981316|5.243265|4.313122|6.500969|10.601692|13.984336|36.858105|
|1.550545|1.651864|1.806236|2.588407|2.210512|2.444377|4.085012|3.282510|4.419964|6.925952|7.869410|13.453435|36.858105|
|1.448587|1.548908|1.677417|2.422567|2.046205|2.256498|3.692392|2.935177|3.750321|6.124999|6.778557|7.916807|14.059436|36.858105|
|1.489524|1.611164|1.739210|2.547817|2.158375|2.410987|3.955601|3.141616|3.940548|6.937308|7.765050|6.830110|7.916086|13.409075|36.858105|
|1.374486|1.485570|1.586658|2.327863|1.938410|2.141497|3.399947|2.658694|3.142486|5.303994|5.080802|4.526070|5.137100|7.693133|13.415878|36.858105|
|1.387113|1.510666|1.603398|2.374579|1.965979|2.180568|3.411714|2.646325|3.010229|5.103824|4.493747|3.785396|3.949569|5.125125|7.881295|14.026568|36.858105|
|1.524419|1.680889|1.787057|2.681847|2.241394|2.534373|4.000398|3.106629|3.476859|6.146862|5.095668|3.942685|3.788342|4.519470|6.816383|7.933935|13.469872|36.858105|
|1.681504|1.864921|2.007588|3.026444|2.592850|3.005571|4.970224|3.934452|4.607198|9.068733|7.622106|5.113831|4.516746|5.099970|7.826027|6.847544|7.912472|14.012609|36.858105|
|1.662766|1.821912|1.980735|2.939096|2.540185|2.916542|4.966100|4.002911|5.199270|10.588142|13.281702|7.893483|6.808436|7.789255|13.510714|7.806880|6.791007|7.876570|13.408231|36.858105|
|2.169575|2.470066|2.854806|4.454761|4.309997|5.057776|10.587891|6.731512|7.949756|17.792826|7.885352|5.792548|4.210316|3.817756|4.266812|3.453836|3.397994|4.068552|5.562898|5.903475|36.858105|
|2.525939|2.992707|3.531167|5.850476|6.126993|7.848083|17.852921|7.994173|6.718987|10.617559|5.105493|4.085142|3.192529|2.963237|3.291037|2.831270|2.887602|3.489304|4.453815|4.282063|12.523239|36.858105|
|4.171972|5.877410|7.792923|17.771911|7.671434|5.138703|5.287967|3.118299|2.596665|3.415257|2.131080|1.971845|1.728749|1.636463|1.722520|1.594925|1.634922|1.833118|2.030775|1.959570|2.858522|3.610038|36.858105|
|3.318520|4.444304|5.082168|10.431870|6.097664|4.691011|5.013600|2.986218|2.511006|3.414427|2.137292|1.943896|1.714068|1.646818|1.759527|1.648257|1.714376|1.941068|2.128483|2.007806|2.881512|3.674841|12.455985|36.858105|
|2.893400|3.633761|3.918774|6.810354|4.170790|3.409710|3.884251|2.410353|2.096643|2.872729|1.848088|1.700479|1.525703|1.476896|1.570769|1.489358|1.550453|1.731940|1.863202|1.760988|2.389813|2.888572|7.593510|12.459628|36.858105|
|2.710299|3.258682|3.644744|5.990173|3.810777|3.033602|3.571865|2.216536|1.970125|2.696963|1.756954|1.640033|1.479952|1.426386|1.500849|1.419925|1.463848|1.614974|1.735806|1.665940|2.256852|2.651935|6.589972|7.496695|12.548801|36.858105|
|2.312619|2.675507|2.900475|4.535950|2.994014|2.493465|3.024030|1.919172|1.738059|2.395695|1.586851|1.489922|1.360701|1.319722|1.385482|1.322139|1.363978|1.491197|1.583273|1.520314|1.985072|2.268909|4.458898|4.989490|7.563118|13.707121|36.858105|
|2.134316|2.398618|2.619378|3.957543|2.673143|2.237652|2.768541|1.770327|1.626631|2.238373|1.498418|1.422231|1.307063|1.264951|1.317087|1.256357|1.287105|1.393692|1.477045|1.432941|1.849606|2.070288|3.708410|3.846817|5.006440|7.858698|13.791220|36.858105|
|2.233141|2.485188|2.791360|4.148991|2.828030|2.319027|2.883338|1.831520|1.688613|2.307128|1.543422|1.476677|1.353369|1.299399|1.342963|1.271343|1.292080|1.395054|1.489552|1.460774|1.914631|2.132659|3.850190|3.713003|4.418115|6.817374|7.980538|13.735756|36.858105|
|2.019031|2.189202|2.440598|3.527311|2.453063|2.053697|2.600780|1.673587|1.564436|2.135187|1.444771|1.396057|1.289383|1.237019|1.269120|1.202803|1.215740|1.301114|1.384417|1.368217|1.758823|1.920147|3.107195|2.961077|3.362695|4.593190|5.226531|7.926505|14.068245|73.516695|
|2.584338|2.930046|3.435796|5.173759|3.485322|2.732701|3.344922|2.083396|1.898287|2.571437|1.698020|1.622184|1.470358|1.400530|1.446728|1.357000|1.375295|1.493888|1.613496|1.587841|2.154411|2.440189|4.992312|4.462954|4.994017|7.906591|6.940038|7.956372|13.788163|14.460318|36.858105|
|2.917907|3.479723|4.149252|6.707697|4.297996|3.241401|3.825303|2.338141|2.081922|2.818068|1.829921|1.724595|1.547829|1.475941|1.538921|1.441141|1.470525|1.616189|1.755160|1.709328|2.376781|2.784417|7.469071|6.600943|7.486378|13.658423|7.968713|6.841784|7.898983|9.338901|13.706204|36.858105|
|3.515737|4.390136|5.892737|10.267263|6.272107|4.209199|4.760618|2.809303|2.439381|3.241262|2.059488|1.936123|1.709222|1.611422|1.678221|1.551276|1.575652|1.744655|1.927019|1.887986|2.757649|3.336160|12.396070|7.615924|6.381616|7.494496|5.012262|4.427688|5.029304|6.992694|7.607800|12.541126|36.858105|
|17.553175|8.776362|5.464101|5.576229|3.312284|3.247461|3.639895|2.569057|2.164295|2.653968|1.711671|1.635993|1.460554|1.373332|1.415003|1.314512|1.331232|1.460215|1.598070|1.572027|1.991662|2.297036|3.598016|3.015418|2.694638|2.496649|2.168562|1.998158|2.060578|3.326869|2.334778|2.618238|3.038221|0.500000|
|17.532472|8.763225|6.771712|6.227571|3.625100|3.304872|3.725082|2.541720|2.169341|2.668958|1.723491|1.661913|1.481595|1.383942|1.416131|1.309092|1.317309|1.438779|1.580376|1.569900|2.043189|2.349964|4.100045|3.200817|2.873115|2.778653|2.385326|2.232538|2.367477|3.827576|2.751353|3.049353|3.633482|0.301883|0.500000|
|17.528690|8.763360|6.795676|6.227711|3.862572|3.810517|4.279658|3.022843|2.519466|3.002117|1.916877|1.848046|1.629775|1.510533|1.544052|1.415095|1.419293|1.556628|1.727852|1.724800|2.247408|2.589010|3.715946|3.006262|2.599003|2.456889|2.113518|1.970262|2.074886|3.373081|2.396503|2.666336|3.230324|0.301896|0.301720|0.500000|
|8.862821|17.533773|8.839745|9.513425|4.638164|4.152429|4.315136|2.843313|2.339124|2.945832|1.864721|1.748254|1.547364|1.463367|1.527997|1.421299|1.453426|1.615397|1.774017|1.719071|2.295701|2.769920|6.375932|4.906074|4.153587|3.635461|2.961906|2.607445|2.658087|4.103107|3.111157|3.768198|4.571428|0.212720|0.210648|0.172885|0.500000|
|8.824198|17.538801|8.911910|9.551518|5.178970|5.322612|5.251864|3.568662|2.794677|3.412567|2.116445|1.968133|1.717882|1.615089|1.692114|1.559876|1.594007|1.787911|1.990653|1.928459|2.597986|3.188475|5.183655|4.296373|3.444184|2.999201|2.489826|2.218417|2.266760|3.563130|2.628840|3.116118|3.847721|0.211819|0.172515|0.209684|0.304385|0.500000|
|6.890477|8.920112|17.566933|12.487828|7.792909|6.715247|6.693586|4.185513|3.297846|3.909944|2.393042|2.270428|1.945415|1.784986|1.838366|1.658848|1.662893|1.851361|2.103176|2.102630|3.073531|3.766391|5.737281|4.185517|3.292044|3.107344|2.544342|2.339355|2.506020|3.978424|3.038927|3.529213|4.835459|0.141000|0.168236|0.204655|0.174256|0.215490|0.500000|
|6.953775|8.844697|17.456125|12.255132|6.232624|4.706706|5.014629|3.127780|2.614556|3.248384|2.046525|1.953086|1.709969|1.587222|1.632753|1.493800|1.502770|1.658246|1.848997|1.837986|2.604056|3.118498|7.388808|4.677567|3.848822|3.803047|3.036154|2.800294|3.066401|4.781726|3.867910|4.559330|6.573495|0.141247|0.206107|0.172085|0.209024|0.174104|0.305182|0.500000|
|3.789656|4.699916|7.253071|12.193448|17.475654|8.881405|9.768097|4.893835|3.954626|4.915677|2.914128|2.722727|2.278953|2.076853|2.152744|1.914726|1.913386|2.150551|2.493862|2.509375|4.284882|5.595545|6.215534|4.812144|3.603955|3.495344|2.810372|2.588064|2.813332|4.422848|3.503937|4.116398|6.024889|0.088183|0.100533|0.107387|0.114552|0.125142|0.225715|0.178548|0.500000|
|3.274698|4.225555|5.712575|12.519594|17.633260|8.885238|9.312828|4.551444|3.684584|4.968184|2.926319|2.628961|2.221881|2.079578|2.215485|2.002018|2.045237|2.344157|2.700440|2.612248|4.559874|6.645636|7.570936|7.004452|4.640040|4.229063|3.281264|2.893073|3.034469|4.616113|3.737120|4.704166|6.645639|0.079530|0.086292|0.088871|0.111077|0.116991|0.151733|0.138889|0.304128|0.500000|
|3.516098|4.625513|5.286026|9.587138|8.865044|17.430925|12.218458|6.702271|4.503440|5.749586|3.215096|2.781817|2.317768|2.184505|2.376230|2.146230|2.227187|2.627897|3.079349|2.880767|4.653044|7.212946|5.061182|5.079208|3.623311|3.082365|2.538184|2.237526|2.269853|3.547671|2.631792|3.163051|3.949714|0.088174|0.086327|0.097590|0.116194|0.149373|0.150159|0.115729|0.173970|0.215407|0.500000|
|4.335083|5.538993|6.736992|9.799976|8.914654|17.579594|12.593718|7.659731|4.865557|5.508904|3.125856|2.830715|2.339379|2.145582|2.261824|2.011510|2.033882|2.332129|2.737265|2.693368|4.230327|5.727292|4.680698|4.088129|3.095495|2.781815|2.313914|2.095730|2.179581|3.464259|2.555572|2.983251|3.837752|0.103871|0.103474|0.128500|0.124953|0.178672|0.232223|0.139562|0.210281|0.174900|0.303512|0.500000|
|2.713242|3.124101|3.382910|5.048528|4.518730|6.974281|12.243358|17.416847|8.882873|9.584102|4.791834|3.916992|3.084479|2.853517|3.143561|2.717822|2.772630|3.336362|4.209353|4.039068|5.852963|7.084791|2.991175|2.958172|2.397374|2.163581|1.882579|1.722408|1.759147|2.848641|1.980355|2.235411|2.637253|0.070105|0.067428|0.079742|0.077793|0.098635|0.104316|0.080332|0.115253|0.115788|0.193861|0.187340|0.500000|
|3.120002|3.487692|3.902032|5.415361|4.886909|7.298446|12.510620|17.563889|8.924685|7.718016|4.179654|3.795407|2.981912|2.647205|2.760152|2.365850|2.337471|2.675060|3.265342|3.364743|5.009405|5.740627|3.082935|2.859523|2.326930|2.152892|1.864755|1.728177|1.797356|2.931073|2.050040|2.289167|2.768887|0.078510|0.077173|0.095818|0.083258|0.108078|0.130195|0.092364|0.135021|0.115893|0.166254|0.238596|0.300792|0.500000|
|2.220005|2.408428|2.627698|3.733225|3.282816|4.186968|7.676513|8.879097|17.584903|12.510238|7.245918|6.403365|4.538896|3.862112|4.012558|3.203132|3.041307|3.458963|4.494913|5.135236|5.721967|5.002276|2.318122|2.250328|1.909111|1.791897|1.595899|1.497338|1.547648|2.562171|1.723643|1.878828|2.170462|0.057551|0.056777|0.066456|0.060424|0.072443|0.082057|0.065747|0.091847|0.086023|0.107321|0.116458|0.217213|0.213563|0.500000|
|2.361831|2.572142|2.946247|4.192299|3.878363|4.743105|9.583069|8.939349|17.461074|12.217067|6.702990|6.645353|4.495346|3.640629|3.629198|2.895757|2.719140|3.036461|3.870511|4.503886|7.060220|5.863763|2.576240|2.436513|2.048546|1.958417|1.729331|1.634282|1.715579|2.844354|1.938264|2.102026|2.477659|0.059844|0.061246|0.070984|0.064025|0.075349|0.094024|0.074588|0.115106|0.100831|0.112201|0.128658|0.174508|0.219550|0.300614|0.500000|
|1.851804|1.979345|2.212892|3.150993|2.776955|3.130991|5.560052|4.581658|7.086376|9.657881|9.003846|17.736882|8.864071|5.663992|4.931725|3.606132|3.129730|3.285111|4.133464|5.611236|5.593077|4.098219|2.044981|1.980626|1.725702|1.674332|1.514305|1.450366|1.517745|2.555679|1.678932|1.779986|2.019334|0.047753|0.048919|0.054803|0.050604|0.057171|0.067913|0.057760|0.081569|0.075804|0.079089|0.083723|0.110103|0.115477|0.188057|0.235325|0.500000|
|1.496242|1.577945|1.723717|2.441684|2.065933|2.252299|3.696279|2.945089|3.846157|5.639538|5.636188|8.842822|17.713280|9.012653|5.622744|4.153523|3.292884|3.132547|3.599143|4.918365|3.576310|2.819151|1.636300|1.608839|1.441545|1.408622|1.299891|1.256389|1.306286|2.226257|1.416733|1.479794|1.629918|0.039158|0.039907|0.043816|0.041038|0.045307|0.051663|0.045679|0.059762|0.057331|0.058951|0.060547|0.076231|0.076339|0.110151|0.112960|0.215637|0.500000|
|1.340983|1.424972|1.534245|2.203886|1.837988|2.001932|3.203881|2.521559|3.107660|4.883997|4.902082|5.621429|8.996819|17.708087|8.824862|7.068776|4.706440|3.940093|4.150351|5.579736|3.159034|2.545928|1.501549|1.511836|1.369375|1.327992|1.237217|1.190938|1.222004|2.078399|1.308990|1.371179|1.484580|0.035447|0.035722|0.038766|0.037552|0.041126|0.045139|0.040561|0.051849|0.051895|0.054038|0.053189|0.068448|0.064238|0.089195|0.084773|0.124304|0.216054|0.500000|
|1.281951|1.375591|1.464557|2.132829|1.759728|1.921180|3.009142|2.340792|2.736884|4.440241|4.137483|3.946175|4.719255|7.086609|8.843858|17.704066|8.997970|5.630712|4.937769|5.590341|2.946828|2.462479|1.469925|1.513444|1.379704|1.323352|1.239725|1.184347|1.199306|2.028152|1.274068|1.343908|1.438035|0.034132|0.034048|0.036659|0.036634|0.039943|0.042469|0.038533|0.048544|0.050348|0.053295|0.050511|0.065982|0.058857|0.077861|0.071523|0.089990|0.111736|0.215267|0.500000|
|1.300502|1.411941|1.488452|2.198561|1.797284|1.972590|3.023833|2.325501|2.582895|4.231742|3.584421|3.131368|3.295064|4.150948|5.610823|9.004742|17.713222|8.821414|5.646141|4.909064|2.884997|2.530035|1.527498|1.608689|1.470319|1.389196|1.303705|1.231863|1.231198|2.063973|1.301732|1.387647|1.473516|0.034821|0.034386|0.036828|0.037942|0.041303|0.042627|0.038894|0.048494|0.051979|0.056262|0.051343|0.067828|0.057841|0.072578|0.065536|0.074067|0.079045|0.111647|0.216359|0.500000|
|1.516740|1.680515|1.771517|2.673963|2.207556|2.489166|3.824300|2.932579|3.139023|5.347138|4.131806|3.288752|3.132818|3.600880|4.922315|5.656617|8.828706|17.712457|9.011512|5.611237|3.666905|3.330952|1.841895|1.978119|1.772929|1.638030|1.516230|1.408684|1.398883|2.310470|1.491744|1.621658|1.738693|0.040541|0.039707|0.042748|0.045173|0.049817|0.050519|0.045568|0.058100|0.064444|0.073115|0.063499|0.089106|0.070602|0.086363|0.076239|0.078828|0.074111|0.089809|0.124115|0.213640|0.500000|
|1.834294|2.062579|2.224215|3.402046|2.947276|3.518917|5.881507|4.652575|5.166790|10.384107|7.026104|4.689521|3.934329|4.149521|5.604666|4.943099|5.627610|9.001521|17.769090|8.858145|6.452708|5.478067|2.257489|2.384974|2.052540|1.886968|1.703566|1.574491|1.584203|2.595693|1.727274|1.902374|2.108664|0.048313|0.047560|0.052242|0.054386|0.061733|0.064662|0.056223|0.077259|0.085491|0.102211|0.087425|0.144066|0.103376|0.135421|0.115565|0.110897|0.089707|0.095823|0.107341|0.124066|0.216632|0.500000|
|1.974168|2.241879|2.552797|4.005890|3.731500|4.178489|7.676996|5.020625|5.721669|12.465722|7.372808|5.332100|4.158676|3.984186|4.666707|3.848547|3.858382|4.711865|6.463400|6.499326|17.593722|8.896277|2.663013|2.760538|2.334407|2.207350|1.965459|1.832317|1.880681|3.076487|2.088688|2.292289|2.591276|0.050786|0.051970|0.056209|0.058831|0.065226|0.074672|0.065422|0.101444|0.113450|0.112157|0.098075|0.131376|0.109866|0.127934|0.143325|0.134240|0.096885|0.091813|0.089737|0.090039|0.116815|0.202624|0.500000|
|2.160341|2.429904|2.861458|4.388811|4.274645|4.687053|9.457109|5.827005|7.067438|12.280953|6.851977|5.923640|4.301650|3.735544|3.925704|3.168446|3.028121|3.447989|4.448185|5.010765|17.450330|8.875787|2.831606|2.779135|2.328095|2.249846|1.982341|1.870867|1.964403|3.233726|2.223933|2.417392|2.820851|0.054653|0.057141|0.062484|0.062507|0.069714|0.086429|0.073836|0.125320|0.124544|0.114520|0.111607|0.133719|0.130440|0.143777|0.208465|0.171682|0.104545|0.086791|0.077048|0.072458|0.086374|0.133579|0.301352|0.500000|
|2.525659|3.024510|3.664663|6.344388|6.896596|7.188881|12.451649|5.731692|5.012953|7.703606|4.208775|3.543439|2.874528|2.690032|2.948219|2.590893|2.646565|3.130178|3.811765|3.670465|8.952138|17.590472|4.064503|4.195152|3.249171|3.014555|2.545328|2.313507|2.393689|3.792507|2.770760|3.195928|3.861888|0.063391|0.066210|0.070852|0.078992|0.087334|0.105533|0.091515|0.173634|0.240847|0.183269|0.144011|0.143534|0.127957|0.109742|0.131536|0.099406|0.071732|0.065301|0.063491|0.065432|0.084103|0.124665|0.214204|0.218945|0.500000|
|2.442018|2.911917|3.299933|5.494417|5.295536|6.984932|12.281476|7.085498|5.812538|9.480730|4.783348|3.721334|2.996260|2.872228|3.291560|2.906667|3.064791|3.848211|4.891712|4.326233|8.876979|17.404089|3.461810|3.694728|2.913839|2.601616|2.239938|2.019682|2.044432|3.259233|2.306626|2.652257|3.100154|0.062656|0.062612|0.068823|0.075943|0.087940|0.095458|0.080326|0.127640|0.160305|0.212815|0.146439|0.209043|0.143903|0.130144|0.133789|0.100292|0.073032|0.068937|0.069573|0.074781|0.105098|0.180046|0.218162|0.173860|0.301335|0.500000|
|4.705840|6.723035|7.695095|12.699941|5.669936|4.286815|4.511146|2.783476|2.337809|3.049224|1.928862|1.798640|1.591710|1.510546|1.583792|1.475106|1.512019|1.683936|1.848136|1.784927|2.488655|3.052514|17.545290|9.023869|7.256970|6.311634|4.439701|3.694434|3.784808|5.456581|4.760450|6.769135|8.944155|0.113504|0.131184|0.110406|0.231706|0.154027|0.150144|0.214893|0.136019|0.148675|0.119107|0.114969|0.075001|0.077888|0.058979|0.064442|0.051808|0.042069|0.038722|0.037959|0.039458|0.047132|0.056671|0.064703|0.068431|0.092491|0.082503|0.500000|
|3.421617|4.692731|4.966162|9.844511|5.717101|4.906911|5.099311|3.110662|2.565144|3.472410|2.160140|1.946783|1.714455|1.654150|1.779817|1.672783|1.752732|2.000887|2.191086|2.041426|2.868669|3.699824|8.867400|17.564910|8.822337|5.495303|4.094308|3.242198|3.098178|4.536074|3.584624|4.853426|5.532952|0.088061|0.088921|0.085791|0.145267|0.133245|0.114938|0.120555|0.122445|0.171217|0.159231|0.120194|0.087936|0.082741|0.064410|0.067959|0.054817|0.044523|0.042127|0.042533|0.045720|0.057102|0.068890|0.076169|0.075253|0.112671|0.107278|0.212392|0.500000|
|2.939853|3.797206|4.478862|9.119140|6.459958|4.934681|5.488326|3.168209|2.691012|3.747206|2.330149|2.098302|1.841008|1.772037|1.905598|1.780530|1.856235|2.116286|2.334092|2.191288|3.267468|4.250926|8.807518|17.521879|8.862764|6.591291|4.667986|3.711955|3.620822|5.196711|4.326351|6.098757|7.015066|0.074192|0.078755|0.076133|0.110718|0.104083|0.108511|0.114899|0.141113|0.239933|0.147741|0.113459|0.086696|0.082073|0.066075|0.072329|0.059072|0.047705|0.044985|0.045183|0.048170|0.059836|0.073036|0.087961|0.087121|0.142120|0.118266|0.175089|0.302636|0.500000|
|3.051248|3.820007|3.878886|6.352357|3.737798|3.160228|3.577269|2.272405|1.971526|2.670741|1.726224|1.595484|1.437153|1.391703|1.476099|1.403404|1.460546|1.625449|1.741032|1.647270|2.177636|2.605105|6.700738|8.882600|17.494172|8.909627|6.544621|4.554453|4.000992|5.561639|4.395063|6.078637|5.375598|0.080300|0.084310|0.074551|0.127216|0.099838|0.089354|0.106015|0.090590|0.109718|0.093719|0.082122|0.063217|0.061766|0.050399|0.053449|0.045035|0.037838|0.035954|0.036223|0.038600|0.046298|0.053131|0.058798|0.058840|0.079278|0.073432|0.208991|0.220280|0.174663|0.500000|
|2.527674|3.100487|3.288957|5.607297|3.659857|3.129526|3.665092|2.299709|2.023703|2.818000|1.826222|1.670443|1.507290|1.471987|1.576334|1.507404|1.581759|1.770272|1.885586|1.763374|2.344493|2.804664|5.525016|8.836578|17.538606|8.887937|7.064636|4.706518|3.979840|5.530530|4.232658|5.695445|4.889896|0.066341|0.069177|0.064009|0.096314|0.083896|0.079364|0.088697|0.088382|0.115189|0.094035|0.078336|0.064270|0.060962|0.051384|0.054508|0.046668|0.039430|0.037984|0.038778|0.041861|0.050762|0.057652|0.064698|0.062839|0.087474|0.080076|0.144482|0.207838|0.219147|0.304459|0.500000|
|2.165512|2.496520|2.636377|4.107414|2.725281|2.336999|2.845400|1.827504|1.657843|2.296421|1.527334|1.428648|1.310379|1.279028|1.348694|1.296038|1.344917|1.470898|1.549368|1.476636|1.888033|2.150293|3.897825|4.575626|7.056911|8.930641|17.689690|8.979427|5.672591|7.495061|4.984547|5.657718|4.078714|0.057207|0.061428|0.055001|0.077106|0.065561|0.064716|0.075219|0.070345|0.082702|0.067138|0.060373|0.050327|0.049193|0.042535|0.045487|0.040102|0.034712|0.033380|0.033782|0.035874|0.041820|0.046291|0.052290|0.051880|0.066317|0.059839|0.109081|0.109712|0.119018|0.180543|0.210185|0.500000|
|1.922809|2.129506|2.287482|3.407882|2.327824|1.993968|2.495076|1.615670|1.496976|2.066397|1.395553|1.328125|1.229373|1.194857|1.242876|1.192221|1.222267|1.316449|1.385028|1.343208|1.694568|1.873181|3.081430|3.224487|4.090471|5.609087|8.907745|17.683874|8.883091|12.686604|5.645918|4.933208|3.541114|0.050517|0.055762|0.049546|0.064041|0.055189|0.057445|0.067422|0.062795|0.069532|0.055595|0.052155|0.043847|0.043816|0.038509|0.041730|0.037503|0.032889|0.031385|0.031338|0.032644|0.037025|0.040791|0.046902|0.047540|0.057598|0.051034|0.085897|0.078006|0.087153|0.106744|0.111581|0.216438|0.500000|
|1.866985|2.015489|2.209551|3.191290|2.223079|1.893105|2.407471|1.562526|1.466100|2.008748|1.366593|1.319878|1.225480|1.181297|1.213328|1.156032|1.171010|1.249877|1.321809|1.302703|1.645830|1.787144|2.783544|2.717799|3.130035|4.149035|4.992446|7.782242|10.000343|35.772225|6.061990|4.417117|3.379788|0.048538|0.055030|0.048753|0.059214|0.051675|0.056484|0.066796|0.062128|0.065383|0.051513|0.049973|0.041800|0.042695|0.037694|0.041488|0.037598|0.033068|0.031109|0.030528|0.031182|0.034774|0.038621|0.045241|0.047047|0.054829|0.047761|0.076924|0.066014|0.074551|0.081830|0.082303|0.116999|0.229517|0.500000|
|2.606640|2.894114|3.465680|5.039805|3.475384|2.717089|3.369021|2.100832|1.928515|2.591897|1.716338|1.655754|1.499801|1.418408|1.453569|1.355629|1.363725|1.474627|1.599856|1.591313|2.169000|2.427368|4.569982|3.896058|4.063629|5.622359|4.986697|5.669834|8.997394|13.344062|17.714939|8.874908|7.061067|0.064738|0.077965|0.068026|0.083350|0.071649|0.086896|0.111241|0.100993|0.101346|0.071190|0.071227|0.054825|0.057816|0.048569|0.055363|0.047977|0.040348|0.036832|0.035421|0.035762|0.040629|0.047371|0.057958|0.063104|0.076230|0.062801|0.120350|0.089287|0.106433|0.101752|0.097345|0.108060|0.124476|0.152626|0.500000|
|3.156481|3.867556|5.244963|9.424441|7.062502|4.536095|5.322498|3.035614|2.662589|3.581449|2.261494|2.121057|1.858559|1.745120|1.818158|1.668947|1.689466|1.875000|2.088885|2.057183|3.141329|3.819939|8.827732|6.724579|5.399024|6.114768|4.426189|4.022162|4.586793|6.623471|6.600363|8.956960|17.523561|0.076170|0.089053|0.083191|0.107444|0.097814|0.129095|0.154290|0.197594|0.230252|0.115150|0.110419|0.077945|0.081610|0.064767|0.075665|0.061551|0.049069|0.044443|0.042826|0.043646|0.051590|0.063538|0.081842|0.090623|0.128246|0.095803|0.174722|0.140306|0.202207|0.123436|0.124473|0.102431|0.091397|0.089324|0.180940|0.500000|
|3.820917|4.569127|6.331453|9.236431|5.627288|3.916255|4.493272|2.708233|2.369006|3.091129|1.978627|1.886618|1.669400|1.562802|1.610984|1.484101|1.495939|1.643369|1.816008|1.800437|2.585818|3.053916|8.790549|5.528143|4.881503|5.699350|4.251886|3.998178|4.747397|6.958270|7.160724|8.910782|17.552781|0.089656|0.113996|0.097717|0.128997|0.106943|0.145153|0.225878|0.163789|0.151439|0.099354|0.103528|0.069836|0.075765|0.058913|0.067817|0.055204|0.044569|0.040099|0.038382|0.038865|0.045241|0.054790|0.066847|0.074502|0.095565|0.078050|0.217200|0.123634|0.141171|0.123647|0.108428|0.097706|0.090892|0.092345|0.212623|0.304589|0.500000|
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