Version2.1
2020-12-17T04:30:43Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
02-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(cc1)n2c(c(c(n2)C)NC(=O)C[NH+]3CCCCC[C@H]3c4ccc(cc4)OC)C C09789113
RHF
6-31G(d)
(6D,7F)
Cc1ccc(cc1)n2c(c(c(n2)C)NC(=O)C[NH+]3CCCCC[C@H]3c4ccc(cc4)OC)C
C01[X(C27H35N4O2)]
198
C1
565
COc1ccc(cc1)[C@@H]1CCCCC[NH+]1CC(=O)Nc1c(C)nn(c1C)c1ccc(cc1)C
COc1ccc(cc1)[C@@H]1CCCCC[NH+]1CC(=O)Nc1c(C)nn(c1C)c1ccc(cc1)C
COc1ccc(cc1)[C@@H]2CCCCC[NH+]2CC(=O)Nc3c(C)nn(c3C)c4ccc(C)cc4
InChIKey=ZUZNYDUVWDRAIB-VWLOTQADSA-O
InChI=1S/C27H34N4O2/c1-19-9-13-23(14-10-19)31-21(3)27(20(2)29-31)28-26(32)18-30-17-7-5-6-8-25(30)22-11-15-24(33-4)16-12-22/h9-16,25H,5-8,17-18H2,1-4H3,(H,28,32)/p+1/t25-/m0/s1
InChI=1/C27H34N4O2/c1-19-9-13-23(14-10-19)31-21(3)27(20(2)29-31)28-26(32)18-30-17-7-5-6-8-25(30)22-11-15-24(33-4)16-12-22/h9-16,25H,5-8,17-18H2,1-4H3,(H,28,32)/p+1/t25-/m0/s1/fC27H35N4O2/h28,30H/q+1
Cc1ccc(cc1)n2c(c(c(n2)C)NC(=O)C[NH+]3CCCCC[C@H]3c4ccc(cc4)OC)C
C01[X(C27H35N4O2)]
198
C01
565
COc1ccc(cc1)[C@@H]1CCCCC[NH+]1CC(=O)Nc1c(C)nn(c1C)c1ccc(cc1)C
CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]1CCCCC[NH]1CC(=O)N[C]1[C]([N][N@@]([C]1C)[C]1[CH][CH][C]([CH][CH]1)C)C
CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2CCCCC[NH]2CC(=O)N[C]3[C](C)[N]N([C]4[CH][CH][C](C)[CH][CH]4)[C]3C
InChIKey=WDBDSOKZQSDHNS-VWLOTQADSA-N
InChI=1S/C27H35N4O2/c1-19-9-13-23(14-10-19)31-21(3)27(20(2)29-31)28-26(32)18-30-17-7-5-6-8-25(30)22-11-15-24(33-4)16-12-22/h9-16,25,30H,5-8,17-18H2,1-4H3,(H,28,32)/t25-/m0/s1
InChI=1/C27H35N4O2/c1-19-9-13-23(14-10-19)31-21(3)27(20(2)29-31)28-26(32)18-30-17-7-5-6-8-25(30)22-11-15-24(33-4)16-12-22/h9-16,25,30H,5-8,17-18H2,1-4H3,(H,28,32)/t25-/m0/s1/f/h28H
3369.4340734905
-1410.1368552
1-A
20402.1312
120
445
565
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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10.82433
-13.6377 0.3250 4.5669
14.3857
|XX|YY|ZZ|XY|XZ|YZ|
-90.9355 -160.1496 -176.4697 24.8210 -7.1353 0.7172
|XX|YY|ZZ|XY|XZ|YZ|
51.5828 -17.6313 -33.9514 24.8210 -7.1353 0.7172
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-112.1192 99.3688 13.8748 -133.1164 -33.3671 -15.6539 -30.1462 7.4428 61.6869 -45.8709
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-15931.5206 -5191.4261 -1169.7244 753.7641 29.9235 -42.2991 313.7291 -27.0268 -10.7880 -4165.9158 -3327.3950 -1168.5788 -27.3511 -78.7571 47.1589
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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
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8.8637 15.5828 22.6649 25.2947 30.0326 32.6281 38.7473 54.1489 60.8438 72.2578 81.2712 89.8537 107.3111 121.1756 129.7011 145.7296 150.3341 166.1333 182.9780 196.3142 199.9681 216.7987 226.2650 252.0270 258.7621 279.3038 288.8046 290.8069 306.2171 323.1021 359.0647 367.9716 387.7443 394.5564 401.1470 409.0614 427.4513 441.8278 462.6930 471.0167 473.4971 488.9378 514.8312 523.8246 560.4905 562.4975 568.0923 610.6024 619.4564 636.9481 648.2617 660.8793 683.2220 693.9037 695.1879 747.2388 753.9647 769.7389 795.9848 802.9566 806.2811 834.0270 853.8992 857.8497 872.6812 890.6415 909.3698 924.4256 931.8895 934.2602 935.1657 948.3639 951.7178 960.5080 985.0645 1036.8618 1054.7269 1079.5066 1079.9711 1089.4776 1090.2523 1095.7220 1102.1830 1103.3751 1106.9539 1108.2784 1114.3984 1132.3829 1139.0837 1146.8571 1151.7274 1166.7239 1168.8061 1169.3451 1174.0007 1175.3995 1197.2200 1198.7354 1221.2038 1230.6888 1261.0432 1271.1796 1292.0843 1300.0465 1302.4153 1304.8101 1309.0833 1317.6242 1327.1416 1331.3890 1338.9204 1356.5951 1362.5753 1372.8777 1407.8959 1419.1046 1433.3594 1434.6696 1450.3431 1455.0118 1462.0082 1478.8627 1499.8886 1512.8036 1519.8534 1538.0878 1543.1589 1552.8528 1553.6759 1558.9389 1562.8708 1567.0332 1567.9138 1568.9499 1573.2735 1598.6700 1612.2044 1616.3437 1625.7082 1627.1336 1629.0734 1630.7514 1631.1335 1633.9309 1634.2744 1636.0229 1639.5424 1642.6376 1651.3045 1655.0930 1655.6781 1658.2791 1662.7698 1676.8210 1700.9845 1705.6350 1725.2206 1765.6556 1775.6840 1791.0489 1811.1043 1822.7302 1963.7821 3177.9301 3200.4159 3205.2567 3209.5285 3212.6011 3220.4259 3228.3754 3240.2366 3254.8259 3255.3562 3261.0222 3264.8804 3268.7545 3269.3181 3287.9310 3289.0267 3289.7493 3291.9867 3292.6294 3308.3841 3315.3111 3347.6004 3352.0965 3352.7451 3357.8650 3364.4562 3366.7539 3387.5989 3390.3982 3395.2772 3399.1453 3407.9782 3414.4435 3707.3254 3834.2122
4.5442 4.8301 1.3792 2.0635 3.8917 4.3063 3.3906 3.9429 3.6416 3.4790 3.7412 4.1215 4.0090 1.1975 1.1523 3.3402 3.5606 3.0925 3.4587 2.4351 3.7779 2.3863 4.1522 2.9817 2.6936 1.6760 3.3920 3.3165 3.8905 2.9517 2.9638 3.2517 3.9320 2.9353 3.2313 4.8458 2.8542 4.5247 2.9690 3.0478 4.5775 2.8037 1.4421 2.7310 2.6584 2.0214 4.4506 3.5310 3.0209 4.1814 2.9770 3.2147 3.0283 6.5171 6.4272 5.8463 3.8134 2.8678 3.1212 3.3312 4.0017 4.4793 4.0737 2.7164 4.3706 2.5673 3.4294 2.5922 1.6653 1.5135 1.4875 1.2548 1.6874 2.9735 2.2742 3.9037 2.4350 1.5147 1.3472 1.7074 1.7870 1.6667 1.3664 2.1119 2.1089 1.6423 3.3075 2.3473 2.1597 2.3068 2.7243 2.2852 2.7352 2.0261 1.5529 1.5432 1.8311 1.8978 1.7535 2.1842 2.3510 3.6536 1.2645 2.5929 1.2363 1.3513 1.9379 1.6976 2.4145 2.9302 1.5758 1.3371 1.4113 1.8349 1.2367 1.1884 3.3269 1.3546 2.2758 1.4312 1.4564 1.2576 1.3019 1.3104 1.3092 2.5495 1.5697 1.3425 1.5129 1.2352 1.7201 1.4123 1.4796 1.2573 1.8578 2.0312 1.2774 1.3403 1.0590 1.0548 1.0961 1.0446 1.1893 1.1077 1.1276 1.0880 1.1098 1.1141 1.0478 1.0611 1.1170 2.3600 1.0919 3.2162 2.4474 3.0366 3.3869 5.7469 6.1858 7.5880 5.1443 5.6705 9.9478 1.0757 1.0714 1.0402 1.0375 1.0657 1.0343 1.0366 1.0693 1.1023 1.0962 1.0950 1.1026 1.0703 1.0922 1.1015 1.1027 1.1083 1.1025 1.0707 1.1036 1.0997 1.0906 1.0990 1.1027 1.0893 1.0910 1.0899 1.0958 1.0907 1.0996 1.0953 1.0963 1.0933 1.0775 1.0782
0.0002 0.0007 0.0004 0.0008 0.0021 0.0027 0.0030 0.0068 0.0079 0.0107 0.0146 0.0196 0.0272 0.0104 0.0114 0.0418 0.0474 0.0503 0.0682 0.0553 0.0890 0.0661 0.1252 0.1116 0.1063 0.0770 0.1667 0.1652 0.2149 0.1816 0.2251 0.2594 0.3483 0.2692 0.3064 0.4777 0.3073 0.5204 0.3745 0.3984 0.6047 0.3949 0.2252 0.4415 0.4920 0.3768 0.8463 0.7756 0.6830 0.9995 0.7371 0.8272 0.8329 1.8489 1.8301 1.9233 1.2772 1.0011 1.1652 1.2654 1.5327 1.8358 1.7501 1.1778 1.9611 1.1999 1.6709 1.3051 0.8520 0.7783 0.7665 0.6649 0.9005 1.6163 1.3002 2.4727 1.5960 1.0400 0.9258 1.1941 1.2515 1.1790 0.9780 1.5148 1.5226 1.1885 2.4201 1.7734 1.6510 1.7876 2.1292 1.8327 2.2016 1.6323 1.2611 1.2562 1.5464 1.6067 1.5408 1.9491 2.2027 3.4785 1.2438 2.5820 1.2356 1.3555 1.9567 1.7365 2.5056 3.0602 1.6644 1.4498 1.5438 2.0376 1.4443 1.4101 4.0271 1.6427 2.8205 1.7852 1.8342 1.6205 1.7257 1.7670 1.7818 3.5536 2.2024 1.9074 2.1516 1.7686 2.4754 2.0433 2.1431 1.8236 2.7094 3.0585 1.9563 2.0631 1.6491 1.6453 1.7139 1.6368 1.8643 1.7423 1.7745 1.7158 1.7576 1.7712 1.6834 1.7127 1.8041 3.8237 1.7787 5.3280 4.1721 5.2049 5.9394 10.5558 11.4916 14.3415 9.9417 11.0998 22.6028 6.4010 6.4654 6.2965 6.2970 6.4801 6.3203 6.3654 6.6149 6.8805 6.8445 6.8605 6.9250 6.7377 6.8778 7.0157 7.0279 7.0668 7.0395 6.8390 7.1172 7.1214 7.2006 7.2760 7.3029 7.2362 7.2759 7.2786 7.4093 7.3871 7.4689 7.4565 7.5018 7.5095 8.7253 9.3387
0.7582 0.3165 0.3441 0.1071 0.4103 0.3311 0.9884 0.7949 2.9671 1.6352 0.2831 1.8701 2.6221 0.3772 0.2138 9.2611 7.5058 0.9452 3.0386 1.7513 0.2890 2.6352 3.8398 2.1041 2.5151 0.4405 1.0768 4.6851 1.2932 2.8442 4.4273 1.1125 3.9891 2.5295 2.6107 5.1210 0.0905 13.7116 0.1573 0.3411 2.8386 1.3975 51.8529 1.0109 46.8056 4.4197 12.0825 18.7394 6.6194 2.0128 11.0039 1.3794 0.8624 0.9313 1.3313 2.0556 6.6477 11.4871 5.9465 9.0968 12.6485 26.9220 0.5744 36.3121 2.6642 7.4254 19.6200 52.9388 22.9297 4.0262 53.4272 0.7914 85.1310 3.0310 15.3562 21.4758 23.9852 0.7073 1.3393 1.3104 5.0436 8.6401 0.0294 0.7726 0.8907 0.3508 32.7486 9.3849 2.8030 7.2060 15.4917 10.5122 48.3219 30.2264 1.2446 3.7986 2.0558 2.6468 14.1783 5.4810 18.7590 7.2348 3.2178 15.7545 1.6002 87.2436 37.0029 2.4719 13.4165 1.2285 0.9555 6.9237 49.7430 160.0442 19.7265 4.4344 49.7653 50.1052 301.0079 62.5841 11.0625 22.7669 35.9640 0.7995 21.9506 81.8706 13.8615 2.8138 1.4965 38.4667 12.7122 3.7928 6.4220 0.4069 6.3457 4.0609 4.1995 41.6325 8.0815 9.7430 6.7514 4.9024 18.2835 8.1676 2.6020 2.2555 9.2537 18.8252 9.8319 30.6383 20.1027 5.2962 14.3771 92.0444 144.5180 49.7721 379.3962 18.6735 3.3784 21.9553 166.2043 5.5740 248.4790 19.5914 18.8315 39.3506 33.5776 31.5915 41.7155 13.2647 6.3134 26.0792 19.7009 22.7960 22.2059 2.4545 40.0018 13.0144 20.0274 42.7644 9.1638 20.1132 29.4411 10.1873 19.0983 2.4583 19.9856 1.9128 16.5494 15.3786 13.2489 2.7681 1.7612 4.3442 1.9914 5.3032 36.0538 47.9970
1.3714 1.7741 2.1043 3.3704 1.9055 2.4141 1.9090 0.5050 0.5065 2.8153 2.6880 1.6646 2.2392 0.4136 0.4112 2.3340 0.7591 0.8052 0.5037 0.3618 0.4116 0.9780 1.6978 2.1554 2.6522 0.7145 1.1939 0.4670 0.7645 1.0224 1.0480 1.2586 3.2665 2.1824 2.6710 0.9373 0.5904 2.8754 0.7679 0.1206 2.0487 0.5199 2.0983 0.6458 1.0140 1.1687 6.1844 0.4934 1.0896 4.8675 1.2309 2.8795 1.0873 4.4719 5.6150 3.8127 3.7701 5.0515 1.5361 3.2082 10.7957 2.8203 16.4148 2.4256 9.4207 16.5419 8.1563 2.4604 6.1931 3.8037 0.6773 4.2369 2.7872 6.4526 1.5498 12.1656 10.0581 1.4768 2.4818 2.2963 1.5017 2.0939 0.2704 3.2498 6.0420 0.5952 3.6950 5.3581 0.7155 14.5289 7.0038 6.0962 0.9227 2.8373 0.9353 0.0561 0.8212 2.0600 3.2362 6.0227 1.8765 3.5304 4.6492 0.6944 2.6891 24.1489 2.2367 6.3914 4.9996 7.4238 6.0585 2.1756 1.5125 7.4853 11.6540 8.1561 15.5486 10.2819 15.8786 6.8636 3.8531 7.7198 3.2968 1.9589 1.0877 40.5585 4.1642 1.2432 2.0093 4.8135 20.2630 3.1908 11.2646 11.7809 12.2718 2.4126 1.4813 4.6516 20.4630 21.6419 14.5980 20.8129 6.8370 19.2826 35.4092 12.8878 22.0384 5.0084 24.4991 8.4437 12.7642 3.5405 4.2728 13.3961 2.3587 14.5079 35.2767 8.2534 7.0749 2.0149 86.7205 131.0253 8.6637 44.9281 117.9439 121.4299 201.8356 22.5327 103.4035 114.3746 37.5396 68.7545 103.9149 69.0924 109.7179 60.1118 225.1232 39.4617 65.6494 46.1219 52.7136 112.0954 66.4551 76.1936 43.6748 28.0870 130.3315 9.3233 92.1101 63.6668 84.2993 30.1649 22.1641 91.3534 94.0248 94.0669 26.4511 70.3169
0.7466 0.7245 0.7406 0.7436 0.6972 0.7435 0.6730 0.6489 0.6524 0.7324 0.6727 0.6629 0.6640 0.6632 0.7210 0.6637 0.6895 0.4329 0.2882 0.2572 0.7133 0.7412 0.2800 0.3016 0.3734 0.1583 0.4351 0.5858 0.4836 0.7383 0.6390 0.6485 0.5428 0.7329 0.0776 0.6045 0.3273 0.6980 0.4325 0.5297 0.7495 0.5801 0.7488 0.3364 0.7233 0.4282 0.1522 0.6381 0.3067 0.2133 0.2476 0.3382 0.2643 0.7489 0.6253 0.6010 0.0801 0.0339 0.7445 0.1400 0.0491 0.6514 0.0895 0.7051 0.1719 0.0346 0.4117 0.5461 0.1695 0.1302 0.3059 0.5423 0.6170 0.2181 0.7459 0.1289 0.7499 0.1917 0.7033 0.7322 0.6078 0.7376 0.4247 0.6999 0.4292 0.3985 0.3295 0.4306 0.7445 0.1044 0.7283 0.7385 0.7116 0.5442 0.4641 0.7128 0.2224 0.6241 0.2411 0.5189 0.7500 0.2885 0.7491 0.3570 0.3093 0.1245 0.7249 0.1324 0.1623 0.2834 0.5065 0.5685 0.3611 0.3040 0.5515 0.7232 0.0999 0.7459 0.2841 0.6419 0.2643 0.7020 0.3811 0.7376 0.7414 0.5381 0.7335 0.2224 0.7476 0.7406 0.4911 0.7410 0.7489 0.3765 0.5954 0.3579 0.4678 0.4778 0.5426 0.7495 0.7469 0.7482 0.6319 0.7071 0.6956 0.5868 0.7092 0.6218 0.7408 0.5804 0.7500 0.5848 0.7198 0.3796 0.5782 0.1969 0.1821 0.6925 0.7006 0.4059 0.5051 0.4522 0.2271 0.2303 0.1501 0.0347 0.0483 0.4120 0.0256 0.0184 0.3011 0.7494 0.5885 0.4555 0.7488 0.1154 0.2924 0.7319 0.7486 0.7135 0.6704 0.0889 0.7136 0.6239 0.3269 0.5637 0.4668 0.1290 0.3923 0.5868 0.1512 0.7310 0.4766 0.1880 0.1879 0.2462 0.2426 0.1715
0.8549 0.8402 0.8510 0.8530 0.8216 0.8529 0.8045 0.7871 0.7896 0.8455 0.8043 0.7973 0.7981 0.7975 0.8379 0.7979 0.8162 0.6042 0.4474 0.4092 0.8326 0.8514 0.4375 0.4634 0.5438 0.2733 0.6064 0.7388 0.6519 0.8494 0.7797 0.7868 0.7036 0.8459 0.1441 0.7535 0.4932 0.8222 0.6039 0.6926 0.8568 0.7343 0.8564 0.5035 0.8394 0.5997 0.2642 0.7791 0.4694 0.3517 0.3969 0.5054 0.4181 0.8564 0.7695 0.7508 0.1483 0.0656 0.8535 0.2456 0.0936 0.7889 0.1644 0.8270 0.2934 0.0669 0.5833 0.7064 0.2899 0.2304 0.4684 0.7032 0.7631 0.3582 0.8545 0.2283 0.8571 0.3218 0.8258 0.8454 0.7561 0.8490 0.5962 0.8235 0.6007 0.5699 0.4957 0.6020 0.8536 0.1890 0.8428 0.8496 0.8315 0.7049 0.6339 0.8323 0.3638 0.7685 0.3885 0.6832 0.8571 0.4479 0.8565 0.5261 0.4724 0.2214 0.8405 0.2338 0.2793 0.4416 0.6724 0.7249 0.5306 0.4663 0.7109 0.8394 0.1817 0.8545 0.4424 0.7819 0.4181 0.8249 0.5519 0.8490 0.8515 0.6997 0.8463 0.3638 0.8556 0.8510 0.6587 0.8512 0.8564 0.5470 0.7464 0.5272 0.6374 0.6466 0.7034 0.8568 0.8551 0.8560 0.7745 0.8284 0.8205 0.7396 0.8299 0.7668 0.8511 0.7345 0.8571 0.7380 0.8370 0.5503 0.7327 0.3290 0.3081 0.8183 0.8239 0.5774 0.6712 0.6227 0.3701 0.3744 0.2611 0.0671 0.0921 0.5836 0.0500 0.0362 0.4628 0.8568 0.7410 0.6259 0.8563 0.2069 0.4525 0.8452 0.8563 0.8328 0.8027 0.1632 0.8329 0.7684 0.4928 0.7210 0.6365 0.2285 0.5635 0.7396 0.2627 0.8446 0.6455 0.3165 0.3164 0.3951 0.3905 0.2928
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
6 6 6 6 6 6 6 7 6 6 6 7 6 7 6 8 6 7 1 6 6 6 6 6 6 1 6 6 6 6 6 6 8 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
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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
9696.5810 27742.5026 34768.6287
0.99991 0.01357 -0.00099 -0.01357 0.99989 0.00515 0.00106 -0.00513 0.99999
1
0.00893 0.00312 0.00249
0.18612 0.06505 0.05191
12.75 22.42 32.61 36.39 43.21 46.94 55.75 77.91 87.54 103.96 116.93 129.28 154.40 174.34 186.61 209.67 216.30 239.03 263.26 282.45 287.71 311.92 325.54 362.61 372.30 401.86 415.53 418.41 440.58 464.87 516.61 529.43 557.88 567.68 577.16 588.55 615.01 635.69 665.71 677.69 681.26 703.47 740.73 753.67 806.42 809.31 817.36 878.52 891.26 916.43 932.70 950.86 983.00 998.37 1000.22 1075.11 1084.79 1107.48 1145.24 1155.28 1160.06 1199.98 1228.57 1234.25 1255.59 1281.43 1308.38 1330.04 1340.78 1344.19 1345.49 1364.48 1369.31 1381.96 1417.29 1491.81 1517.52 1553.17 1553.84 1567.52 1568.63 1576.50 1585.80 1587.51 1592.66 1594.57 1603.37 1629.25 1638.89 1650.07 1657.08 1678.66 1681.65 1682.43 1689.13 1691.14 1722.53 1724.71 1757.04 1770.69 1814.36 1828.94 1859.02 1870.48 1873.89 1877.33 1883.48 1895.77 1909.46 1915.57 1926.41 1951.84 1960.44 1975.26 2025.65 2041.77 2062.28 2064.17 2086.72 2093.44 2103.50 2127.75 2158.01 2176.59 2186.73 2212.97 2220.26 2234.21 2235.39 2242.97 2248.62 2254.61 2255.88 2257.37 2263.59 2300.13 2319.60 2325.56 2339.03 2341.08 2343.87 2346.29 2346.84 2350.86 2351.36 2353.87 2358.94 2363.39 2375.86 2381.31 2382.15 2385.89 2392.35 2412.57 2447.34 2454.03 2482.21 2540.38 2554.81 2576.92 2605.78 2622.50 2825.44 4572.33 4604.68 4611.65 4617.80 4622.22 4633.47 4644.91 4661.98 4682.97 4683.73 4691.88 4697.43 4703.01 4703.82 4730.60 4732.18 4733.22 4736.43 4737.36 4760.03 4769.99 4816.45 4822.92 4823.85 4831.22 4840.70 4844.01 4874.00 4878.03 4885.05 4890.61 4903.32 4912.62 5334.01 5516.58
0.630930
0.661389
0.662334
0.563912
-1409.505925
-1409.475466
-1409.474522
-1409.572943
3.301057D-04
MUNgauss
RevisionA2.0
retrievium
17-Dec-2020
DUDE Cc1ccc(cc1)n2c(c(c(n2)C)NC(=O)C[NH+]3CCCCC[C@H]3c4ccc(cc4)OC)C C09789113
RHF
6-31G(d)
(6D,10F)
C1
447.276002
|X|Y|Z|
69.231902 121.131235 30.596662
63.544624
27
|36.858105|
|12.611330|36.858105|
|7.555969|13.665928|36.858105|
|5.015589|7.880401|13.803110|36.858105|
|4.430257|6.829220|7.963087|13.733495|36.858105|
|5.003875|7.885870|6.898447|7.945187|13.797921|36.858105|
|7.536023|13.737335|7.986031|6.891035|7.956094|13.731475|36.858105|
|3.327309|4.519668|5.160429|7.846707|13.363907|7.815445|5.142450|53.358707|
|2.865265|3.691789|4.019623|5.408212|7.646707|5.985336|4.235458|19.318381|36.858105|
|2.430221|3.008767|3.297464|4.275384|5.354567|4.365248|3.334618|12.014769|13.914911|36.858105|
|2.476670|3.074485|3.461924|4.584897|5.503131|4.287735|3.324273|12.257509|8.574521|13.460848|36.858105|
|2.938968|3.804669|4.425315|6.347778|7.967663|5.508864|4.103328|19.281580|8.535490|8.580962|14.700781|53.358707|
|2.139700|2.560067|2.858034|3.566316|3.959730|3.284198|2.703527|7.293059|5.166640|7.264851|12.724919|10.620107|36.858105|
|2.085361|2.493809|2.679389|3.285208|3.884679|3.395184|2.735906|7.319578|7.630441|13.440156|7.519277|7.231559|5.960693|53.358707|
|1.908555|2.242728|2.349648|2.788385|3.291402|3.031328|2.486997|5.826145|5.561731|7.828558|5.665399|5.833117|5.078566|19.310451|36.858105|
|1.932707|2.269476|2.336700|2.745230|3.301966|3.138378|2.561366|5.745609|5.210647|6.717370|5.371449|5.781632|4.856444|11.466419|15.912804|73.516695|
|1.675159|1.926016|2.013144|2.330469|2.647409|2.467673|2.098090|4.426569|4.008295|5.067658|4.072833|4.440933|3.947541|10.803737|12.456150|14.233216|36.858105|
|1.536919|1.743224|1.795503|2.037643|2.303332|2.203719|1.904404|3.725960|3.227691|3.849669|3.308265|3.756703|3.304088|6.981090|7.553426|12.300591|12.734697|53.358707|
|1.437978|1.617406|1.668975|1.879156|2.091408|1.998614|1.749761|3.331584|2.847925|3.334932|2.916552|3.360493|2.948031|5.907232|5.702596|9.077301|9.527807|25.740062|0.500000|
|1.501927|1.700046|1.754271|1.988849|2.237632|2.136241|1.851049|3.615505|3.010173|3.640031|3.344376|3.779627|3.541972|6.156648|6.342130|11.775719|7.670767|16.988664|0.257724|36.858105|
|1.346153|1.502268|1.542474|1.720592|1.904250|1.835915|1.622401|2.991199|2.427900|2.824348|2.668427|3.122146|2.853609|4.540920|4.221188|7.805527|5.019812|10.109530|0.204757|12.532766|36.858105|
|1.291345|1.430127|1.450948|1.599598|1.772926|1.740308|1.552009|2.734369|2.215285|2.490623|2.329892|2.797872|2.415631|3.916367|3.579030|6.792505|4.130966|8.229861|0.169135|7.358610|12.464376|36.858105|
|1.274063|1.407711|1.425234|1.566455|1.733682|1.706789|1.527223|2.660016|2.187086|2.424194|2.211738|2.670770|2.238156|3.873138|3.504811|6.399079|4.260638|8.607360|0.195293|5.938973|7.493640|12.456513|36.858105|
|1.377063|1.530329|1.541412|1.699391|1.904802|1.889033|1.677294|2.933692|2.465674|2.702543|2.387818|2.885274|2.340976|4.382362|4.062698|7.445042|4.945536|10.110360|0.209481|5.739563|5.687929|7.291923|12.396915|36.858105|
|1.540818|1.738519|1.758609|1.969712|2.248714|2.214468|1.924378|3.554122|3.076991|3.452850|2.944435|3.477402|2.831581|5.850044|5.962797|11.087559|7.331692|16.604600|0.254441|7.433125|5.790828|6.050903|7.118801|12.334673|36.858105|
|1.594177|1.804383|1.814536|2.033552|2.347603|2.334378|2.016195|3.716274|3.177832|3.558539|3.083684|3.656843|2.964771|5.795140|6.003516|12.861191|6.262081|12.469768|0.186298|7.639633|5.801326|6.132065|6.184618|8.807805|17.720426|0.500000|
|1.639503|1.856365|1.867167|2.089579|2.405194|2.389681|2.070255|3.777103|3.373989|3.627949|2.962237|3.558514|2.722384|6.133940|5.824899|10.200927|6.626313|10.065060|0.175290|4.947855|4.002100|4.109644|4.833750|7.562896|12.569220|0.250439|36.858105|
|1.810840|2.066976|2.048456|2.290892|2.701778|2.754354|2.357197|4.213284|3.809600|3.889920|3.127505|3.846990|2.768599|6.165889|5.587154|10.612469|5.261334|7.253740|0.125081|4.138922|3.366476|3.447167|3.778525|5.277287|7.571147|0.207904|13.650076|36.858105|
|1.897075|2.157802|2.115674|2.338967|2.750391|2.852960|2.471119|4.161090|3.764949|3.606525|2.896806|3.676614|2.514458|5.455661|4.439175|8.006304|4.169185|5.430562|0.099101|3.225940|2.724668|2.780881|3.054690|4.018969|5.023365|0.135042|7.886875|13.840033|36.858105|
|1.777490|1.997787|1.976302|2.167906|2.478968|2.526778|2.235735|3.706468|3.318021|3.201247|2.598970|3.300363|2.288591|4.925023|3.854846|6.559503|3.890869|4.993021|0.095593|2.917394|2.524190|2.571907|2.906315|3.768399|4.410003|0.111478|6.789685|7.923400|13.665441|36.858105|
|1.616074|1.807508|1.813845|1.997072|2.246366|2.238764|1.988450|3.402647|3.023134|3.053964|2.503129|3.114614|2.262530|4.915920|3.933346|6.458471|4.359690|5.678938|0.113139|3.159351|2.757523|2.809918|3.307099|4.379734|4.977762|0.116685|7.855067|6.877320|7.929126|13.692468|36.858105|
|1.561737|1.753027|1.770377|1.966038|2.219271|2.190724|1.928076|3.430039|3.044486|3.218121|2.646398|3.215341|2.441399|5.409188|4.665979|7.626338|5.652582|7.892101|0.157718|4.007536|3.434980|3.513063|4.305958|6.227686|7.471595|0.155728|13.710547|7.993280|6.914122|7.940387|13.754246|36.858105|
|1.823585|2.029051|1.988036|2.145632|2.424197|2.502791|2.261526|3.513961|3.076001|2.867298|2.373125|3.089251|2.080757|4.225508|3.165868|5.412669|3.131906|3.991593|0.077479|2.433858|2.146366|2.181767|2.424604|2.999707|3.372090|0.087735|4.605242|5.313514|8.231734|14.283641|7.890784|5.218125|73.516695|
|1.679390|1.842397|1.818259|1.943679|2.141970|2.183314|2.009969|3.075638|2.636562|2.491604|2.104669|2.744405|1.876317|3.678259|2.718431|4.579505|2.774573|3.547742|0.070744|2.180864|1.961777|1.992843|2.232249|2.690992|2.909346|0.074700|3.769309|3.983611|5.253013|8.001366|6.698768|4.507581|24.067679|36.858105|
|2.880895|3.637434|3.767856|4.660141|6.201147|5.711123|4.259636|10.326883|12.732885|7.329564|5.151535|7.078411|3.713596|8.122410|4.810068|8.009406|3.752243|4.194663|0.076555|2.761552|2.270541|2.127930|2.157252|2.488967|3.077484|0.086655|3.589489|4.223746|4.555657|4.040663|3.485075|3.327291|6.860804|3.207141|36.858105|
|17.550683|8.853071|6.675277|4.585093|3.976104|4.312975|5.916903|4.189472|2.629256|2.283490|2.375247|3.837919|2.090526|2.674985|1.807129|3.261896|1.591818|1.997352|0.038205|1.447196|1.303526|1.247949|1.224568|1.313695|1.463659|0.042146|1.541069|1.688478|1.748924|1.639127|1.504362|1.465387|2.966632|1.543289|2.578187|0.500000|
|17.587494|8.836648|5.569141|4.166918|3.962432|4.738584|7.228602|4.174147|2.704918|2.301133|2.316376|3.678209|2.010225|2.719678|1.853471|3.364449|1.631770|2.055699|0.039235|1.474045|1.325873|1.281520|1.266536|1.372710|1.530104|0.044099|1.632515|1.815810|1.913092|1.785295|1.611630|1.552410|3.274053|1.690592|2.772164|0.301854|0.500000|
|17.553606|8.845999|6.769804|4.614355|3.971433|4.275112|5.836305|4.184610|2.708448|2.308677|2.328581|3.699301|2.022114|2.728830|1.826494|3.252710|1.620232|2.017380|0.038730|1.439673|1.293903|1.241460|1.231565|1.330713|1.482961|0.042303|1.584663|1.738725|1.833851|1.741479|1.588388|1.525084|3.203086|1.677184|2.768571|0.302269|0.301739|0.500000|
|7.018823|8.901229|17.706661|8.969423|5.663581|4.964421|5.664471|5.699048|3.402583|2.904827|3.073595|5.171584|2.626164|3.292551|2.130023|3.739115|1.857047|2.262678|0.043257|1.628366|1.444326|1.357850|1.334683|1.433280|1.620101|0.046189|1.711012|1.853483|1.910559|1.807292|1.676080|1.636425|3.241016|1.690055|3.206326|0.188432|0.140618|0.193732|0.500000|
|4.088693|5.615835|8.906965|17.740744|8.933496|5.657885|4.963242|9.845015|5.193871|4.376102|4.876142|9.057310|3.860119|4.590311|2.807424|4.819176|2.366945|2.788174|0.052748|2.005704|1.734792|1.596790|1.561386|1.681515|1.946277|0.055425|2.047813|2.204434|2.228320|2.089787|1.956927|1.939372|3.651910|1.880556|4.309864|0.107802|0.095848|0.108674|0.215595|0.500000|
|4.082924|5.625823|4.966477|5.649570|8.932878|17.727257|8.904633|9.742897|6.170799|4.535561|4.289012|7.065565|3.292218|4.875494|3.292061|6.238916|2.636660|3.235163|0.059244|2.298085|1.961443|1.872438|1.835039|2.052771|2.431192|0.072134|2.639159|3.127505|3.231304|2.770953|2.416508|2.373719|4.824946|2.316059|6.088445|0.100043|0.112796|0.098833|0.107741|0.124395|0.500000|
|6.973581|8.921017|5.661118|4.961354|5.664468|8.947746|17.715869|5.681256|3.644360|2.952652|2.908223|4.697329|2.422464|3.397105|2.322165|4.299700|1.981184|2.484901|0.046672|1.774205|1.567845|1.516054|1.494855|1.644737|1.871371|0.054652|2.016815|2.313855|2.444227|2.202233|1.943370|1.876753|3.992550|1.991692|3.783159|0.153526|0.221409|0.150280|0.124240|0.107699|0.215960|0.500000|
|1.997840|2.360617|2.564592|3.107843|3.512491|3.055496|2.531578|6.261206|4.617324|6.397446|8.903328|8.272977|17.545050|7.913521|5.567459|10.047829|4.274598|5.028813|0.089826|4.178319|3.288960|2.727242|2.465301|2.556369|3.121154|0.092643|2.901345|2.927921|2.587360|2.324292|2.310484|2.543395|3.706824|1.869618|3.467459|0.054243|0.052805|0.052276|0.065378|0.090518|0.087549|0.064181|0.500000|
|2.185465|2.603182|2.937092|3.633343|3.889564|3.218806|2.701676|6.735144|4.416599|5.492101|8.980018|10.189743|17.617456|6.130139|3.968257|6.960651|3.229346|3.818829|0.070634|3.027409|2.533706|2.179668|2.013916|2.086576|2.464345|0.071894|2.375019|2.431859|2.240919|2.049686|2.015364|2.150267|3.360390|1.716708|3.282332|0.060138|0.056650|0.057093|0.075754|0.110635|0.087877|0.067018|0.301045|0.500000|
|1.992236|2.351873|2.640382|3.249524|3.490384|2.909060|2.445973|6.210637|4.614513|6.448831|8.877427|8.164987|17.539959|8.113221|4.940227|7.862270|4.097730|4.553013|0.084628|3.536712|2.870602|2.397158|2.242456|2.325705|2.787428|0.079102|2.677915|2.654905|2.421983|2.251969|2.266478|2.451820|3.639327|1.869384|3.476675|0.054014|0.051926|0.052982|0.068540|0.099673|0.080339|0.061159|0.301140|0.300945|0.500000|
|1.990994|2.355243|2.556306|3.104898|3.525832|3.061708|2.530998|6.345785|6.267697|9.164575|6.168515|6.277468|5.267442|26.007155|9.447512|10.850288|7.697379|6.569011|0.119597|4.150330|3.166293|2.725808|2.744455|3.070283|3.957832|0.104786|4.191843|4.040242|3.693294|3.513886|3.619397|3.934143|5.424306|2.727363|5.327973|0.052167|0.052777|0.053786|0.065075|0.090319|0.087665|0.064146|0.137765|0.114150|0.159425|0.500000|
|1.613868|1.848462|1.954909|2.265467|2.521043|2.312746|1.983851|4.204041|3.689506|4.750650|4.036427|4.346620|4.141614|9.712049|8.846487|10.993032|17.596458|12.446392|0.234476|7.159841|4.970743|3.878396|3.897471|4.181245|5.464256|0.134704|4.875260|4.051499|3.394721|3.255842|3.641673|4.483027|4.842749|2.480724|3.362354|0.042859|0.043410|0.043500|0.050565|0.064950|0.067451|0.051763|0.123606|0.093649|0.125804|0.213132|0.500000|
|1.671146|1.914729|1.995730|2.295294|2.593592|2.431151|2.081997|4.262061|3.923780|4.681841|3.672362|4.139564|3.437271|9.637712|8.849192|11.022311|17.676121|12.319514|0.227371|5.583718|4.152055|3.654762|3.998148|4.844634|6.833025|0.152938|7.445520|5.625925|4.653039|4.592291|5.450947|7.210094|6.404274|3.205561|3.899555|0.043842|0.045289|0.045208|0.051222|0.064569|0.071899|0.054739|0.099523|0.079897|0.099527|0.208903|0.301981|0.500000|
|1.580836|1.797782|1.842221|2.091685|2.388640|2.303709|1.979688|3.873050|3.206650|3.853918|3.565329|4.050520|3.720278|6.260960|6.608183|14.509253|6.586599|12.361602|0.183212|17.731801|8.784035|6.594833|5.203830|5.347082|7.253701|0.249906|4.963998|4.447420|3.392371|2.955512|3.089662|3.832312|4.391259|2.176694|2.911212|0.042303|0.043234|0.041798|0.047153|0.058026|0.069799|0.052860|0.125209|0.088520|0.099002|0.111841|0.160944|0.138292|0.500000|
|1.524831|1.732588|1.809972|2.070290|2.310607|2.164158|1.869928|3.783000|3.126357|3.915324|3.689030|4.055953|4.099777|6.694990|6.578921|11.269207|7.772803|12.341656|0.211221|17.632846|8.918232|5.446903|4.599955|4.434210|5.539485|0.154634|4.197841|3.632440|2.945516|2.702900|2.910717|3.569570|4.079528|2.075644|2.787142|0.040943|0.041278|0.040647|0.046825|0.058718|0.063867|0.049325|0.136814|0.095419|0.116933|0.127336|0.238196|0.152041|0.303926|0.500000|
|1.331227|1.483016|1.524486|1.697727|1.870987|1.801689|1.596818|2.928287|2.331052|2.710927|2.640513|3.105024|2.896110|4.223700|3.811626|7.203710|4.222976|7.523507|0.147653|9.139649|17.550397|8.850793|5.489800|4.401810|4.547058|0.133065|3.367891|2.968836|2.451095|2.258838|2.417092|2.913469|3.472731|1.788720|2.148491|0.035999|0.036385|0.035439|0.039733|0.047626|0.053296|0.042850|0.094233|0.072415|0.080278|0.081294|0.119018|0.097726|0.217415|0.221331|0.500000|
|1.288599|1.432864|1.478734|1.646515|1.802449|1.726201|1.534443|2.820052|2.287654|2.657467|2.512193|2.943301|2.701872|4.303687|3.857401|6.768581|4.816082|9.075067|0.211475|8.861847|17.509776|8.859361|6.945252|5.128608|5.005807|0.130453|3.676174|3.051848|2.535657|2.411928|2.683538|3.323378|3.673443|1.918733|2.150542|0.034683|0.035162|0.034580|0.038685|0.046423|0.050742|0.041093|0.084682|0.066876|0.077307|0.085914|0.140438|0.113789|0.173177|0.217625|0.304878|0.500000|
|1.336377|1.481591|1.492939|1.643216|1.836286|1.820779|1.620528|2.824169|2.278715|2.538257|2.379663|2.880149|2.442443|3.917231|3.604113|7.176761|3.920261|7.521281|0.142806|6.751903|8.801595|17.519442|8.779552|6.874509|6.102364|0.193387|4.178846|3.659248|2.909599|2.618812|2.785939|3.434100|3.950560|2.001939|2.188802|0.035863|0.036980|0.035521|0.038635|0.045234|0.054930|0.044180|0.077147|0.061458|0.066078|0.074256|0.099588|0.096347|0.196034|0.138996|0.209906|0.173168|0.500000|
|1.209360|1.330189|1.349115|1.477464|1.622393|1.593971|1.434756|2.476024|1.978900|2.205073|2.095809|2.544415|2.192633|3.402591|3.004145|5.643015|3.402967|6.233183|0.131746|5.476628|8.965438|17.575213|8.903727|5.459867|4.524703|0.127015|3.355141|2.895013|2.413297|2.261291|2.457250|2.978889|3.475732|1.808461|1.901028|0.032588|0.033353|0.032337|0.035249|0.041040|0.047342|0.039015|0.068266|0.055742|0.060654|0.066450|0.091409|0.085269|0.139199|0.124472|0.220934|0.213831|0.304607|0.500000|
|1.206392|1.323247|1.333052|1.452636|1.599462|1.586246|1.432905|2.421885|1.971714|2.148751|1.976221|2.421806|1.992672|3.358712|2.951841|5.417077|3.455913|6.374758|0.141385|4.484088|5.538633|8.860914|17.575556|9.012605|5.414987|0.137047|4.112875|3.357938|2.803964|2.695944|3.037787|3.796491|4.069814|2.130343|1.962573|0.032243|0.033429|0.032431|0.034772|0.040108|0.047304|0.039182|0.060440|0.050417|0.055303|0.066354|0.088881|0.092364|0.114662|0.101894|0.124821|0.146863|0.202121|0.226395|0.500000|
|1.241411|1.370457|1.396692|1.537212|1.687544|1.645876|1.475656|2.593498|2.134282|2.381947|2.175243|2.613912|2.219191|3.850005|3.419045|5.996313|4.349748|8.501238|0.219581|5.669376|7.206478|8.894586|17.488231|8.795789|6.076012|0.140900|4.437833|3.435662|2.853132|2.791641|3.251054|4.215584|4.172918|2.198673|2.100962|0.033169|0.034148|0.033468|0.036490|0.042857|0.048718|0.039937|0.067317|0.055384|0.062777|0.077470|0.114944|0.114896|0.129785|0.129124|0.145849|0.220884|0.173767|0.206688|0.306934|0.500000|
|1.375037|1.521888|1.518360|1.661654|1.868575|1.879980|1.677908|2.842988|2.367755|2.541327|2.260749|2.776082|2.196541|3.995180|3.631289|6.904639|4.096003|7.587213|0.148923|4.740435|4.733074|6.306262|8.853346|17.565343|9.116351|0.229242|6.801475|5.349836|4.108709|3.748471|4.151454|5.486184|5.362371|2.675673|2.413901|0.036414|0.038304|0.036816|0.039140|0.045310|0.057177|0.046098|0.066506|0.054952|0.059851|0.076844|0.097037|0.111990|0.132030|0.104607|0.108447|0.116247|0.186949|0.139015|0.228406|0.175156|0.500000|
|1.342683|1.486461|1.498659|1.646209|1.831977|1.814083|1.620866|2.801947|2.363618|2.560947|2.247049|2.732200|2.186817|4.162047|3.717870|6.534673|4.628925|8.508534|0.191761|4.663377|4.602921|5.459025|8.943877|17.606500|8.827268|0.175385|7.367206|4.991145|4.034361|4.024754|4.996429|7.347906|5.667480|2.923607|2.429828|0.035497|0.037169|0.036243|0.038841|0.045331|0.054386|0.044151|0.065193|0.054318|0.060977|0.082963|0.110482|0.134855|0.118606|0.106848|0.102157|0.123738|0.139302|0.124271|0.212971|0.225217|0.307010|0.500000|
|1.873147|2.148889|2.116199|2.371699|2.840067|2.932881|2.482653|4.448134|3.948675|4.042267|3.314527|4.093226|2.930717|6.143390|5.705723|12.292229|4.928031|6.965369|0.116620|4.310520|3.465082|3.544539|3.684568|4.915557|7.040906|0.231535|8.890649|17.736629|9.000027|5.652183|4.955930|5.665541|7.644675|3.334171|4.196944|0.048676|0.052320|0.049451|0.052849|0.062919|0.094573|0.067958|0.087631|0.071660|0.076297|0.107641|0.107504|0.135211|0.136931|0.104237|0.086581|0.084909|0.108487|0.082488|0.091055|0.091180|0.142928|0.121879|0.500000|
|2.048095|2.333264|2.245895|2.459440|2.928378|3.139197|2.724812|4.318081|3.837906|3.509768|2.861686|3.734860|2.449188|5.013649|3.938955|7.307061|3.546548|4.603592|0.084229|2.873072|2.454157|2.501177|2.677821|3.381726|4.094481|0.115313|5.615971|8.910154|17.747151|8.955301|5.656913|4.975896|13.515624|4.870402|4.796294|0.052031|0.057927|0.054723|0.055849|0.063988|0.100890|0.075928|0.069528|0.061371|0.064693|0.093342|0.082619|0.106270|0.085273|0.073827|0.062521|0.063275|0.073498|0.061135|0.069191|0.069371|0.097742|0.092846|0.215941|0.500000|
|1.532837|1.699333|1.711015|1.869695|2.068202|2.050837|1.846231|3.095977|2.704201|2.725790|2.274913|2.850311|2.077478|4.330808|3.362675|5.475313|3.779164|4.907197|0.101224|2.804561|2.509272|2.551178|3.010872|3.800579|4.075725|0.096592|5.628283|4.958702|5.628945|8.853314|17.770486|8.963180|12.486542|7.403682|3.096829|0.039695|0.042398|0.042147|0.044289|0.051187|0.060628|0.050110|0.058455|0.051822|0.058396|0.090867|0.091608|0.130157|0.075159|0.072912|0.061501|0.069117|0.069349|0.063078|0.078097|0.084148|0.099570|0.123174|0.107648|0.124072|0.500000|
|1.452787|1.620423|1.646772|1.823508|2.028579|1.984378|1.761565|3.126614|2.725660|2.929521|2.464954|2.982589|2.329057|4.940721|4.217841|6.789900|5.497372|8.009403|0.177716|4.034994|3.588105|3.665468|4.709794|6.534574|6.854120|0.139385|8.865762|5.650079|4.971694|5.670809|9.027040|17.688417|7.497386|3.923800|2.903690|0.038074|0.039995|0.039530|0.042625|0.050420|0.059018|0.047534|0.067474|0.057181|0.065927|0.102602|0.127505|0.193887|0.102695|0.100357|0.083199|0.099746|0.095803|0.086977|0.114701|0.135238|0.148998|0.240852|0.123879|0.107890|0.220033|0.500000|
|1.713638|1.862307|1.822419|1.922944|2.103099|2.165680|2.025377|2.960611|2.494882|2.319252|1.985346|2.628087|1.766459|3.340055|2.437509|4.148034|2.442581|3.126830|0.062181|1.966239|1.779665|1.806111|1.994498|2.359067|2.536364|0.066351|3.173677|3.419177|4.426652|5.894418|4.895577|3.618036|16.984977|17.671766|3.048201|0.043550|0.048165|0.047801|0.047161|0.051383|0.063425|0.056151|0.048646|0.045296|0.048712|0.068554|0.061427|0.076721|0.054856|0.052302|0.045535|0.048298|0.050629|0.045893|0.053218|0.054460|0.065710|0.070151|0.082424|0.121746|0.145107|0.089269|0.500000|
|1.542578|1.680647|1.658384|1.767211|1.938982|1.976297|1.827406|2.789391|2.363996|2.275595|1.947569|2.527736|1.763226|3.386333|2.553829|4.336564|2.663917|3.503052|0.070773|2.152355|1.967288|2.028232|2.308839|2.790328|2.916013|0.074183|3.732760|3.808484|4.785963|7.056144|6.704217|4.581775|16.424634|17.581141|2.785298|0.039655|0.043212|0.042695|0.043014|0.047664|0.058307|0.050499|0.049192|0.044914|0.048888|0.069680|0.066365|0.085026|0.059344|0.056420|0.049616|0.053625|0.056404|0.051318|0.061938|0.063176|0.077616|0.085885|0.088598|0.120669|0.220923|0.113642|0.299954|0.500000|
|1.675789|1.845887|1.846186|1.987737|2.172721|2.173933|1.992868|3.146860|2.718561|2.590374|2.174452|2.815435|1.939614|3.872513|2.809063|4.617364|2.909111|3.629545|0.073036|2.213709|1.981496|1.983441|2.220107|2.647569|2.886208|0.073226|3.701430|3.770756|4.729651|6.989889|6.685352|4.549210|16.416590|17.574680|3.297062|0.042837|0.046446|0.046711|0.047868|0.053959|0.063308|0.054211|0.053301|0.049105|0.054243|0.081565|0.072974|0.095228|0.060675|0.059175|0.050101|0.054346|0.054772|0.050005|0.058359|0.061631|0.071553|0.080295|0.087818|0.119179|0.223151|0.112985|0.300048|0.298354|0.500000|
|2.941795|3.686623|3.616768|4.270026|5.816682|6.174331|4.566050|8.815782|8.882688|5.890998|4.475444|6.281793|3.355038|6.811868|4.450768|7.921425|3.497785|4.084179|0.074086|2.706563|2.243945|2.141215|2.169473|2.528302|3.116762|0.089525|3.672768|4.582504|5.097436|4.252845|3.505559|3.324655|7.280063|3.281607|17.580821|0.072639|0.080550|0.077386|0.084768|0.105894|0.204544|0.116868|0.089693|0.083732|0.085793|0.121596|0.085705|0.100106|0.080694|0.074354|0.059060|0.058405|0.062024|0.053093|0.055183|0.057903|0.069408|0.068102|0.130286|0.160689|0.085218|0.079350|0.087408|0.079344|0.090554|0.500000|
|2.494513|3.031672|3.147820|3.775540|4.644321|4.315546|3.439859|7.708650|8.980337|6.922146|4.678680|5.977641|3.548616|9.152417|5.395954|8.456904|4.336726|4.688028|0.085776|2.961589|2.413998|2.261080|2.334213|2.738245|3.435650|0.093994|4.177926|4.839629|5.316396|4.877244|4.220258|3.963878|8.026898|3.703566|17.605834|0.062739|0.067072|0.067454|0.076852|0.100838|0.127788|0.087274|0.093464|0.085621|0.095244|0.173888|0.105559|0.131329|0.085187|0.082576|0.062451|0.063939|0.063977|0.055700|0.058596|0.063561|0.072821|0.075210|0.126180|0.146406|0.102790|0.094514|0.094911|0.088071|0.108208|0.302238|0.500000|
|3.175243|4.051203|4.250347|5.199844|6.510948|5.888307|4.604430|9.353668|8.904372|5.693184|4.456343|6.450817|3.322531|6.428845|3.852541|6.407179|3.178729|3.616794|0.067403|2.405716|2.023318|1.904350|1.935739|2.203548|2.644103|0.073833|3.048948|3.490188|3.844192|3.585122|3.120671|2.919288|6.394224|3.098008|17.588035|0.077472|0.083792|0.086354|0.100065|0.131823|0.159298|0.111149|0.084740|0.083940|0.087792|0.124602|0.081344|0.092487|0.069636|0.067819|0.053479|0.053773|0.054127|0.047791|0.049391|0.052719|0.059514|0.060364|0.095333|0.113392|0.079348|0.072088|0.083884|0.074172|0.089278|0.302123|0.300703|0.500000|
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