Version2.0
2020-07-17T07:29:38Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
17-Apr-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc2cc(c(nc2c1)O)[C@H](c3nnnn3C4CCCC4)[NH+](Cc5ccco5)Cc6cccs6 C08677383
RHF
6-31G(d)
(6D,7F)
Cc1ccc2cc(c(nc2c1)O)[C@H](c3nnnn3C4CCCC4)[NH+](Cc5ccco5)Cc6cccs6
C01[X(C27H29N6O2S1)]
189
C1
602
Cc1ccc2c(c1)nc(c(c2)[C@H](c1nnnn1C1CCCC1)[NH+](Cc1cccs1)Cc1ccco1)O
Cc1ccc2c(c1)nc(c(c2)[C@H](c1nnnn1C1CCCC1)[NH+](Cc1cccs1)Cc1ccco1)O
Cc1ccc2cc([C@@H]([NH+](Cc3occc3)Cc4sccc4)c5nnnn5C6CCCC6)c(O)nc2c1
InChIKey=DDHJUPNIILBGRU-RUZDIDTESA-O
InChI=1S/C27H28N6O2S/c1-18-10-11-19-15-23(27(34)28-24(19)14-18)25(26-29-30-31-33(26)20-6-2-3-7-20)32(16-21-8-4-12-35-21)17-22-9-5-13-36-22/h4-5,8-15,20,25H,2-3,6-7,16-17H2,1H3,(H,28,34)/p+1/t25-/m1/s1
InChI=1/C27H28N6O2S/c1-18-10-11-19-15-23(27(34)28-24(19)14-18)25(26-29-30-31-33(26)20-6-2-3-7-20)32(16-21-8-4-12-35-21)17-22-9-5-13-36-22/h4-5,8-15,20,25H,2-3,6-7,16-17H2,1H3,(H,28,34)/p+1/t25-/m1/s1/fC27H29N6O2S/h32,34H/q+1
Cc1ccc2cc(c(nc2c1)O)[C@H](c3nnnn3C4CCCC4)[NH+](Cc5ccco5)Cc6cccs6
C01[X(C27H29N6O2S1)]
189
C01
602
Cc1ccc2c(c1)nc(c(c2)[C@H](c1nnnn1C1CCCC1)[NH+](Cc1cccs1)Cc1ccco1)O
C[C]1[CH]=[CH][C]2[C]([CH]=1)[N][C]([C]([CH]2)[C@H]([C]1[N][N][N][N@]1C1CCCC1)[NH](CC1=[CH][CH]=[CH]S1)CC1=[CH][CH]=CO1)O
CC1=C[C]2[N][C](O)[C]([CH][C]2C=C1)[C@H]([C]3[N][N][N]N3C4CCCC4)[NH](Cc5occc5)Cc6sccc6
InChIKey=MXUCILMHDZAADY-RUZDIDTESA-N
InChI=1S/C27H29N6O2S/c1-18-10-11-19-15-23(27(34)28-24(19)14-18)25(26-29-30-31-33(26)20-6-2-3-7-20)32(16-21-8-4-12-35-21)17-22-9-5-13-36-22/h4-5,8-15,20,25,32H,2-3,6-7,16-17H2,1H3,(H,28,34)/t25-/m1/s1
InChI=1/C27H29N6O2S/c1-18-10-11-19-15-23(27(34)28-24(19)14-18)25(26-29-30-31-33(26)20-6-2-3-7-20)32(16-21-8-4-12-35-21)17-22-9-5-13-36-22/h4-5,8-15,20,25,32H,2-3,6-7,16-17H2,1H3,(H,28,34)/t25-/m1/s1/f/h34H
4162.8105356611
-1912.9880246
1-A
17868.0632
132
470
602
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-0.03107 0.00349 0.01679 0.03653 0.04277 0.06383 0.07147 0.08486 0.09568 0.10340 0.11473 0.12288 0.12759 0.13715 0.14013 0.14221 0.15140 0.15491 0.16317 0.16604 0.16645 0.17359 0.18227 0.18384 0.19039 0.19492 0.20467 0.20627 0.21025 0.21130 0.21576 0.22013 0.22159 0.22435 0.23081 0.23202 0.23702 0.24255 0.24550 0.24876 0.25334 0.25671 0.26212 0.26493 0.26534 0.27090 0.27552 0.27923 0.28670 0.29178 0.29840 0.30395 0.31226 0.31907 0.32588 0.33195 0.33664 0.34357 0.35494 0.35614 0.36149 0.37755 0.38447 0.39096 0.39851 0.40094 0.40501 0.41374 0.43398 0.43630 0.45318 0.46137 0.47131 0.48035 0.49072 0.49477 0.50218 0.51987 0.53585 0.54784 0.55123 0.55876 0.56873 0.57362 0.58306 0.58955 0.59239 0.60769 0.61663 0.62503 0.63382 0.63857 0.64059 0.64182 0.65261 0.65574 0.66035 0.66729 0.66974 0.67762 0.68016 0.68574 0.69186 0.69535 0.69708 0.69941 0.70481 0.70902 0.71153 0.71471 0.72049 0.72559 0.73050 0.73396 0.73720 0.74344 0.74434 0.75040 0.75687 0.76098 0.76284 0.76865 0.77567 0.77858 0.78829 0.79311 0.80254 0.80594 0.80808 0.81373 0.81592 0.82038 0.82726 0.82953 0.83282 0.83731 0.84622 0.85010 0.85700 0.86272 0.87412 0.88127 0.88581 0.89494 0.89778 0.90111 0.90905 0.91675 0.92045 0.92531 0.93271 0.93900 0.94590 0.95089 0.95828 0.96051 0.96463 0.97443 0.97535 0.98253 0.98661 0.99330 0.99555 1.00088 1.00433 1.01098 1.01415 1.01528 1.01991 1.02889 1.03119 1.03362 1.03977 1.04168 1.04364 1.05088 1.05187 1.05672 1.06399 1.07254 1.07496 1.07994 1.08102 1.08244 1.08589 1.09378 1.10004 1.10670 1.10750 1.11657 1.12130 1.12309 1.13030 1.13613 1.14154 1.14566 1.14963 1.15437 1.15982 1.16167 1.16603 1.16949 1.17199 1.17524 1.17655 1.18209 1.19319 1.20533 1.21127 1.21761 1.23499 1.24072 1.24455 1.25191 1.26646 1.26765 1.27285 1.28338 1.29620 1.30690 1.30779 1.31209 1.33088 1.33594 1.34942 1.36673 1.37930 1.38350 1.39433 1.39545 1.40661 1.41535 1.42497 1.45114 1.45537 1.46284 1.46442 1.49247 1.49595 1.51791 1.52287 1.53086 1.53688 1.53955 1.54552 1.56041 1.56196 1.56285 1.57304 1.58185 1.59271 1.59922 1.60551 1.61474 1.62061 1.63122 1.63269 1.64430 1.65232 1.66274 1.66557 1.67265 1.67547 1.68991 1.70003 1.71813 1.73418 1.73722 1.74448 1.75197 1.76627 1.77345 1.78108 1.79527 1.80789 1.82743 1.84317 1.86048 1.86620 1.87953 1.89123 1.90621 1.91540 1.93545 1.94341 1.95632 1.96111 1.97147 1.98458 2.00004 2.00117 2.01132 2.01943 2.02746 2.03054 2.03445 2.04075 2.04940 2.05552 2.06385 2.07765 2.08602 2.08815 2.10076 2.10504 2.10895 2.11785 2.12088 2.12507 2.12660 2.13182 2.13454 2.14998 2.15654 2.17168 2.17790 2.19247 2.19806 2.20615 2.21745 2.22181 2.23237 2.23635 2.24965 2.25626 2.27189 2.27938 2.28600 2.28774 2.29256 2.31098 2.31441 2.32578 2.33248 2.33997 2.35459 2.35761 2.38587 2.39171 2.39223 2.40841 2.41269 2.41387 2.43136 2.44767 2.45277 2.45960 2.46105 2.46555 2.46926 2.47900 2.48840 2.49071 2.49664 2.51379 2.51957 2.53910 2.54223 2.54854 2.56132 2.56792 2.56941 2.57276 2.57991 2.58817 2.59067 2.60185 2.60709 2.62114 2.62678 2.63113 2.63326 2.63741 2.65298 2.65861 2.67374 2.69266 2.70601 2.71454 2.72053 2.73076 2.74206 2.75464 2.76223 2.76556 2.77355 2.80074 2.80267 2.82383 2.83253 2.84643 2.86078 2.87189 2.88092 2.88435 2.89189 2.90546 2.91303 2.91666 2.92458 2.93501 2.93868 2.95666 2.96727 2.97618 2.98609 3.00743 3.00869 3.02161 3.02463 3.05510 3.06030 3.06667 3.10075 3.11528 3.11802 3.13079 3.16673 3.17843 3.20031 3.20627 3.23798 3.26215 3.27051 3.31843 3.33358 3.33604 3.34567 3.39783 3.44767 3.47342 3.53439 3.71444 3.79757 3.89861 4.10510 4.25621 4.28598 4.33032 4.34605 4.41056 4.42956 4.43675 4.44615 4.45664 4.45823 4.47504 4.49525 4.51010 4.55568 4.56810 4.58242 4.61042 4.61942 4.62391 4.66711 4.68379 4.69012 4.72855 4.77587 4.78783 4.80852 4.82257 4.83770 4.90633 4.92211 5.00487 5.02162 5.05760 5.14722
10.42841
-0.0028 -4.1737 -4.6686
6.2622
|XX|YY|ZZ|XY|XZ|YZ|
-154.3666 -161.6882 -212.4573 9.1869 15.7685 -6.9649
|XX|YY|ZZ|XY|XZ|YZ|
21.8040 14.4825 -36.2866 9.1869 15.7685 -6.9649
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
177.3277 -111.4267 -104.8479 -71.7709 -45.8953 -64.6528 -25.6295 -36.9443 -18.8387 40.0634
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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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
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15.9768 17.9784 20.6298 27.4083 31.2737 33.4086 38.5420 43.3815 50.6838 57.8191 68.7049 81.7532 103.9220 107.5732 130.0014 133.3343 143.7711 145.8673 150.3212 202.1222 216.9312 226.5973 255.1973 276.3340 279.6174 284.0354 300.2938 329.9768 342.0026 355.0869 377.4740 399.1895 416.2233 430.1908 442.6231 467.5538 479.0711 493.3681 533.2693 534.9697 555.9787 573.2921 585.7566 597.5923 616.2713 622.8596 655.5397 661.2607 661.7295 680.9392 687.9083 699.4844 731.0702 737.4650 776.6863 801.8688 805.4295 810.4502 819.7328 829.6499 836.9101 851.3269 857.3269 864.9395 880.1886 883.9616 901.2355 912.3355 923.8460 939.7917 940.9282 953.9987 968.8485 971.4138 980.8062 985.6378 999.7132 1001.4016 1004.5085 1004.7444 1033.5215 1034.0202 1042.4683 1044.6593 1058.2325 1066.6229 1084.4513 1100.9615 1107.5686 1108.2195 1113.1472 1114.1616 1114.9648 1130.9233 1143.3965 1153.3431 1174.8893 1198.8583 1203.1873 1208.8258 1216.6851 1231.3194 1254.6976 1265.6535 1270.7580 1279.8236 1283.3389 1299.9902 1307.8342 1325.7222 1327.6472 1348.5484 1358.4380 1359.1237 1370.9123 1375.5688 1383.7471 1395.2464 1407.4022 1415.9911 1436.5359 1437.3205 1458.8126 1462.1004 1473.3845 1480.6229 1483.1420 1492.8254 1498.8888 1503.2674 1522.1584 1524.8343 1529.7813 1544.1448 1556.5967 1560.5836 1568.4372 1589.9193 1592.3783 1603.3057 1609.5381 1617.1951 1626.2679 1628.6997 1629.2098 1635.7494 1638.8596 1641.0625 1643.0973 1651.8631 1655.7621 1665.5154 1673.4743 1688.4037 1745.2639 1761.8766 1783.5894 1812.8113 1830.2719 1851.6651 3211.9177 3212.8255 3232.3538 3234.9887 3238.8371 3268.2552 3275.5683 3283.1720 3287.5655 3296.2799 3302.0204 3304.9737 3313.1989 3315.2028 3333.1332 3364.7950 3377.1246 3381.2348 3385.2333 3385.2724 3395.7301 3397.4138 3418.3247 3437.9728 3450.6121 3458.1498 3491.1543 3672.1717 4039.2673
5.7534 6.0436 4.8708 3.3048 5.0990 4.3979 3.4109 4.6483 6.1059 4.4395 6.8396 5.1535 1.2838 3.1597 4.9029 5.3844 4.5447 5.1365 4.8845 5.7841 5.7263 4.4232 5.7764 2.4935 3.6295 3.3831 4.0159 3.6596 5.3519 2.6629 2.7266 3.8181 3.6430 3.7704 4.7916 4.4071 4.5595 3.8528 3.0172 5.2078 3.7976 1.9771 1.4916 3.3564 3.1571 4.4301 2.8537 5.9270 3.7299 2.7076 6.1748 5.0125 5.0575 2.9153 4.7702 6.8192 6.9956 5.6274 11.7357 1.1738 4.8449 5.9620 4.8300 5.6369 1.2606 4.6822 1.8777 1.3385 4.0041 2.1125 2.7244 3.3690 3.1024 5.8886 1.4378 2.4580 1.5998 1.9111 2.0980 1.4589 1.4158 1.4194 3.1369 2.8372 3.1239 1.3968 1.6055 1.9813 1.8433 1.8063 1.7669 1.7143 1.5542 1.6592 1.8191 7.4937 1.5683 3.3657 2.3651 2.8352 1.2000 3.1342 2.3673 2.8366 1.9928 1.7653 3.1248 1.6342 1.8346 2.0320 2.0393 1.5971 1.4793 1.9968 1.5794 1.4220 1.9335 2.0924 1.8821 1.4850 1.3052 1.3923 1.3368 1.8682 1.3268 3.0853 1.3813 1.3882 1.4526 1.9611 2.2411 2.2129 1.4386 1.3910 1.5406 2.1775 1.2583 1.2565 3.1653 2.7633 2.0782 5.6829 1.0439 1.8771 1.1109 1.1755 1.1955 1.1065 1.7221 1.9178 1.3050 1.1782 3.0029 4.3584 7.1457 5.2765 6.4281 6.0349 5.7869 7.4947 1.0381 1.0715 1.0672 1.0679 1.0625 1.1023 1.0991 1.0978 1.1009 1.0954 1.1026 1.0997 1.0862 1.0611 1.0610 1.0892 1.1104 1.0936 1.0959 1.0958 1.0934 1.1106 1.0935 1.0981 1.1005 1.0963 1.1072 1.0785 1.0655
0.0009 0.0012 0.0012 0.0015 0.0029 0.0029 0.0030 0.0052 0.0092 0.0087 0.0190 0.0203 0.0082 0.0215 0.0488 0.0564 0.0553 0.0644 0.0650 0.1392 0.1588 0.1338 0.2216 0.1122 0.1672 0.1608 0.2134 0.2348 0.3688 0.1978 0.2289 0.3585 0.3718 0.4111 0.5531 0.5676 0.6166 0.5525 0.5055 0.8781 0.6916 0.3828 0.3015 0.7062 0.7065 1.0126 0.7225 1.5270 0.9623 0.7397 1.7216 1.4450 1.5926 0.9341 1.6954 2.5834 2.6738 2.1778 4.6463 0.4760 1.9994 2.5459 2.0916 2.4846 0.5754 2.1556 0.8985 0.6564 2.0135 1.0993 1.4211 1.8066 1.7158 3.2740 0.8149 1.4069 0.9420 1.1291 1.2473 0.8677 0.8910 0.8941 2.0085 1.8243 2.0612 0.9363 1.1125 1.4149 1.3322 1.3071 1.2899 1.2538 1.1384 1.2503 1.4012 5.8730 1.2755 2.8501 2.0173 2.4409 1.0466 2.7997 2.1957 2.6772 1.8960 1.7036 3.0322 1.6272 1.8489 2.1041 2.1178 1.7113 1.6083 2.1732 1.7488 1.5853 2.1813 2.3999 2.1965 1.7542 1.5869 1.6946 1.6762 2.3530 1.6971 3.9851 1.7902 1.8228 1.9228 2.6111 3.0594 3.0315 1.9836 1.9541 2.1994 3.1245 1.8238 1.8714 4.7289 4.1851 3.1721 8.7568 1.6266 2.9337 1.7373 1.8531 1.8918 1.7557 2.7392 3.0832 2.1080 1.9256 4.9549 7.3204 12.8238 9.6505 12.0482 11.6848 11.4217 15.1401 6.3098 6.5163 6.5698 6.5845 6.5668 6.9374 6.9478 6.9718 7.0106 7.0127 7.0831 7.0775 7.0252 6.8711 6.9451 7.2658 7.4618 7.3664 7.3996 7.3989 7.4282 7.5526 7.5283 7.6468 7.7201 7.7246 7.9510 8.5691 10.2430
0.1095 0.2953 0.7957 0.1725 0.1409 1.0637 0.6246 1.0159 0.3183 0.3567 2.7901 1.8876 0.2305 0.6814 1.6009 0.6549 1.3129 2.1350 0.8564 1.2269 0.3642 0.2914 4.2193 0.2306 4.2315 0.5223 1.3002 8.2752 0.7651 1.1270 9.7013 0.1777 4.4099 11.4886 0.1177 4.1837 1.7603 7.3406 16.3621 11.4521 3.2020 11.0879 82.8052 23.1419 9.8018 3.0632 9.7763 0.7392 0.2061 1.4413 7.4071 9.3658 21.6815 9.6791 2.5224 4.7689 2.3175 14.5810 0.2380 80.5251 3.5503 5.6351 13.4198 6.4621 51.7703 15.7709 4.2557 23.1306 28.2720 2.8451 30.7146 26.8750 1.8168 11.9385 6.5617 3.8862 6.8101 3.7634 50.7677 3.0115 7.1207 1.8097 40.4963 13.6050 76.6709 2.4729 16.0078 44.4940 37.4788 18.3014 16.7547 17.2879 3.5536 0.8082 8.8015 5.4847 5.2337 4.1211 1.2905 23.0299 2.1959 10.8845 48.1649 7.3062 10.9903 31.8761 26.3591 2.5971 12.2313 20.6516 224.2773 4.0827 2.0237 8.0736 4.7359 9.4397 17.5167 9.6991 8.3031 15.4339 0.7018 42.7824 2.3522 4.4900 107.2924 67.6458 5.9699 0.0258 1.7472 34.6841 10.2279 7.9976 27.9435 14.2826 7.8002 16.2986 1.1005 124.9801 43.4189 106.5832 13.0374 35.8721 6.9998 22.0777 5.5433 5.5390 7.9183 2.6351 7.2190 85.2382 9.0320 6.5445 74.2848 34.0946 6.7289 3.3465 51.5924 1.5992 101.5602 427.5059 21.7419 28.1152 28.3272 22.6952 14.1264 15.5341 25.9297 22.1110 18.5399 24.8947 16.2239 36.7890 5.8152 0.7386 0.4014 2.1310 2.0417 3.8710 9.6813 7.1083 3.5279 1.6403 1.6628 2.2352 1.5910 0.5506 0.0120 65.9014 179.4697
3.2128 0.6798 1.2639 1.0785 0.3366 5.7849 3.2643 4.8968 1.8509 5.0473 1.3212 1.1292 0.4667 0.8105 0.9775 3.3408 1.5975 1.3772 1.0020 2.0322 0.5822 2.7287 2.1496 0.4576 1.5517 0.5849 0.7166 0.4360 0.3147 1.0504 0.2106 0.8010 5.8207 1.3833 1.4496 1.5026 4.3128 4.7280 0.5560 2.5717 3.6213 0.8967 2.4775 1.0833 1.2980 2.8128 1.1420 5.2328 0.5134 1.3534 2.6433 1.4580 3.0267 0.9301 8.3207 22.1397 6.4986 1.0910 0.8983 2.2765 1.6959 9.9271 6.1649 2.3970 1.1673 17.3069 7.5738 3.9043 2.1145 3.3702 3.9822 8.0291 19.0046 6.8955 1.8367 2.7430 3.8233 1.7082 4.6802 1.9869 1.8879 2.3272 4.4859 6.3669 22.2634 1.6797 3.0561 7.7843 7.3529 15.7682 8.0068 5.9575 5.2565 6.4719 5.4586 5.8801 0.3843 0.9370 3.1233 14.4036 12.6018 5.5482 3.8054 5.8468 1.1744 3.8874 4.2745 0.8955 5.3805 4.2496 5.0465 3.8568 5.8867 10.7813 9.5428 2.7154 8.0546 5.5510 28.3018 2.2115 6.0778 5.1361 5.8496 17.3720 106.1405 234.8446 8.6662 1.3729 2.1179 25.6899 21.8702 30.6852 9.8860 5.7901 3.8131 22.5948 21.8339 23.3491 33.9242 152.7510 14.2208 152.6770 21.6032 64.3731 11.3048 6.9921 19.4206 11.3513 19.4269 25.0146 4.1300 2.6737 7.2754 142.9047 9.4892 10.7335 14.6544 35.9663 106.6771 67.5954 251.8586 76.0427 63.8730 35.9346 71.8741 127.0844 44.7156 146.9979 90.0600 59.5830 70.6973 32.0091 85.8037 68.9914 83.4800 40.9325 29.3019 33.3207 121.1030 96.2142 85.8626 32.6613 121.0493 49.5908 156.7896 80.9438 134.4778 10.3685 59.9578
0.7317 0.7497 0.7400 0.7472 0.6771 0.7481 0.7363 0.7215 0.7067 0.6870 0.7470 0.5445 0.6574 0.6062 0.6975 0.6068 0.6035 0.6969 0.4445 0.7444 0.3527 0.7144 0.0912 0.7262 0.0874 0.2601 0.2966 0.4663 0.5006 0.6947 0.6804 0.6280 0.3014 0.5679 0.7372 0.5827 0.4256 0.6586 0.7367 0.5793 0.7367 0.5176 0.7380 0.7247 0.4823 0.7498 0.7123 0.2698 0.3052 0.7238 0.5791 0.6360 0.5744 0.6653 0.0731 0.0428 0.7495 0.7135 0.1082 0.6610 0.3270 0.1501 0.7089 0.3864 0.5516 0.0538 0.0759 0.5914 0.5623 0.7010 0.5910 0.2593 0.1861 0.6760 0.6963 0.4726 0.7269 0.2577 0.5662 0.7157 0.1923 0.7482 0.4044 0.3853 0.6803 0.6252 0.3157 0.3061 0.4422 0.7481 0.2800 0.4068 0.5156 0.6953 0.3403 0.7222 0.7472 0.7453 0.7490 0.3334 0.3146 0.4202 0.5691 0.5731 0.6889 0.4528 0.6560 0.6835 0.7475 0.5839 0.6415 0.5843 0.7406 0.6232 0.7390 0.6726 0.3173 0.7087 0.2136 0.7473 0.7471 0.6264 0.7480 0.4137 0.2754 0.2316 0.3426 0.7321 0.6504 0.2650 0.4953 0.1958 0.5056 0.6660 0.4933 0.4093 0.4545 0.4360 0.6890 0.1594 0.7184 0.3057 0.7500 0.4169 0.5736 0.4025 0.5309 0.7278 0.4593 0.7048 0.7035 0.7094 0.6608 0.2512 0.2097 0.3504 0.5335 0.3428 0.4355 0.4395 0.0811 0.2266 0.1988 0.5268 0.1672 0.7500 0.4836 0.1810 0.6931 0.4144 0.7469 0.6900 0.1376 0.0378 0.0263 0.7398 0.7180 0.7176 0.0837 0.5774 0.2578 0.7495 0.3761 0.5901 0.2186 0.3896 0.1783 0.2120 0.2602
0.8450 0.8569 0.8506 0.8553 0.8075 0.8559 0.8481 0.8383 0.8281 0.8145 0.8552 0.7051 0.7933 0.7548 0.8218 0.7553 0.7527 0.8214 0.6155 0.8535 0.5215 0.8334 0.1671 0.8414 0.1607 0.4128 0.4575 0.6360 0.6672 0.8198 0.8098 0.7715 0.4632 0.7244 0.8487 0.7363 0.5971 0.7941 0.8484 0.7336 0.8484 0.6821 0.8492 0.8404 0.6507 0.8570 0.8320 0.4249 0.4676 0.8398 0.7335 0.7775 0.7297 0.7990 0.1363 0.0820 0.8568 0.8328 0.1952 0.7959 0.4929 0.2610 0.8297 0.5574 0.7110 0.1021 0.1410 0.7432 0.7199 0.8243 0.7429 0.4119 0.3138 0.8067 0.8210 0.6419 0.8418 0.4098 0.7231 0.8343 0.3225 0.8559 0.5759 0.5563 0.8098 0.7694 0.4799 0.4687 0.6133 0.8559 0.4375 0.5783 0.6804 0.8203 0.5078 0.8387 0.8553 0.8541 0.8565 0.5000 0.4786 0.5917 0.7254 0.7286 0.8158 0.6233 0.7923 0.8120 0.8555 0.7373 0.7816 0.7376 0.8509 0.7679 0.8499 0.8043 0.4817 0.8295 0.3520 0.8554 0.8552 0.7703 0.8559 0.5853 0.4319 0.3761 0.5104 0.8454 0.7882 0.4190 0.6625 0.3275 0.6716 0.7995 0.6607 0.5809 0.6250 0.6072 0.8159 0.2750 0.8361 0.4683 0.8571 0.5885 0.7290 0.5740 0.6935 0.8425 0.6295 0.8269 0.8259 0.8300 0.7958 0.4015 0.3468 0.5190 0.6958 0.5106 0.6068 0.6106 0.1500 0.3695 0.3316 0.6901 0.2864 0.8571 0.6520 0.3066 0.8187 0.5860 0.8551 0.8166 0.2419 0.0729 0.0513 0.8504 0.8359 0.8356 0.1544 0.7321 0.4099 0.8568 0.5466 0.7422 0.3588 0.5607 0.3026 0.3498 0.4130
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
6 6 6 6 6 6 6 6 7 6 6 8 6 1 6 7 7 7 7 6 6 6 6 6 7 1 6 6 6 6 6 8 6 6 6 6 6 16 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 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 1.00783 12.00000 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 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
16386.4737 19408.3773 28406.5302
0.99998 0.00615 0.00135 -0.00614 0.99998 -0.00291 -0.00136 0.00290 0.99999
1
0.00529 0.00446 0.00305
0.11014 0.09299 0.06353
22.99 25.87 29.68 39.43 45.00 48.07 55.45 62.42 72.92 83.19 98.85 117.62 149.52 154.77 187.04 191.84 206.85 209.87 216.28 290.81 312.12 326.02 367.17 397.58 402.31 408.66 432.06 474.76 492.07 510.89 543.10 574.34 598.85 618.95 636.84 672.71 689.28 709.85 767.26 769.70 799.93 824.84 842.77 859.80 886.68 896.16 943.18 951.41 952.08 979.72 989.75 1006.40 1051.85 1061.05 1117.48 1153.71 1158.83 1166.06 1179.41 1193.68 1204.13 1224.87 1233.50 1244.46 1266.40 1271.82 1296.68 1312.65 1329.21 1352.15 1353.79 1372.59 1393.96 1397.65 1411.16 1418.11 1438.36 1440.79 1445.26 1445.60 1487.01 1487.72 1499.88 1503.03 1522.56 1534.63 1560.28 1584.04 1593.54 1594.48 1601.57 1603.03 1604.19 1627.15 1645.09 1659.40 1690.40 1724.89 1731.12 1739.23 1750.54 1771.59 1805.23 1820.99 1828.34 1841.38 1846.44 1870.40 1881.68 1907.42 1910.19 1940.26 1954.49 1955.48 1972.44 1979.14 1990.90 2007.45 2024.94 2037.30 2066.85 2067.98 2098.91 2103.64 2119.87 2130.29 2133.91 2147.84 2156.57 2162.87 2190.05 2193.90 2201.01 2221.68 2239.60 2245.33 2256.63 2287.54 2291.08 2306.80 2315.77 2326.78 2339.84 2343.34 2344.07 2353.48 2357.95 2361.12 2364.05 2376.66 2382.27 2396.31 2407.76 2429.24 2511.05 2534.95 2566.19 2608.23 2633.35 2664.13 4621.23 4622.54 4650.64 4654.43 4659.96 4702.29 4712.81 4723.75 4730.07 4742.61 4750.87 4755.12 4766.95 4769.84 4795.64 4841.19 4858.93 4864.84 4870.60 4870.65 4885.70 4888.12 4918.21 4946.48 4964.66 4975.51 5022.99 5283.44 5811.60
0.574572
0.604176
0.605120
0.507884
-1912.413452
-1912.383848
-1912.382904
-1912.480140
3.261311D-04
MUNgauss
RevisionA2.0
retrievium
17-Jul-2020
DUDE Cc1ccc2cc(c(nc2c1)O)[C@H](c3nnnn3C4CCCC4)[NH+](Cc5ccco5)Cc6cccs6 C08677383
RHF
6-31G(d)
(6D,10F)
C1
501.207271
|X|Y|Z|
92.932773 84.187287 46.303730
71.287020
34
|36.858105|
|12.636938|36.858105|
|7.537629|13.375908|36.858105|
|5.037015|7.869724|14.051735|36.858105|
|4.419078|6.794136|7.920755|13.426143|36.858105|
|3.328343|4.518253|5.127548|7.647974|13.477080|36.858105|
|2.934890|3.800307|3.956658|5.113549|7.904445|13.974664|36.858105|
|3.152847|4.067789|3.885981|4.617137|7.031207|8.042580|13.350275|36.858105|
|3.889783|5.232052|4.595436|5.158705|7.893924|6.865035|7.924203|14.922549|53.358707|
|5.000480|7.891454|6.841717|7.824037|13.555685|7.894901|6.904606|8.391469|19.048063|36.858105|
|7.592787|13.954692|7.913878|6.822846|7.826732|5.135663|4.568023|5.364484|10.854098|13.498042|36.858105|
|2.661995|3.238724|3.064099|3.482563|4.700141|5.339163|8.128412|14.167513|11.474324|5.433903|4.098210|73.516695|
|2.380575|2.922514|3.057239|3.775832|4.960246|7.453997|12.565659|7.521917|6.930200|4.462609|3.354572|12.373215|36.858105|
|2.262639|2.731593|2.794442|3.339780|4.290085|5.799427|8.987734|7.055935|6.596017|4.088862|3.159180|13.380679|17.652674|0.500000|
|2.207444|2.673850|2.907802|3.634266|4.399041|6.512424|7.538026|4.971380|5.273561|3.711159|2.923510|8.031588|12.688459|0.250408|36.858105|
|2.059641|2.458014|2.707729|3.346941|3.837632|5.315617|5.561417|3.993516|4.462790|3.223612|2.623733|6.543499|7.658097|0.162861|14.716750|53.358707|
|1.930882|2.270811|2.532647|3.088399|3.366963|4.386197|4.312187|3.278131|3.819208|2.824559|2.368144|5.383703|5.346154|0.127298|9.072455|19.437215|53.358707|
|1.966829|2.315784|2.579051|3.141504|3.430370|4.437847|4.356545|3.331944|3.893789|2.883558|2.417410|5.447414|5.302574|0.134030|8.932550|12.194102|20.705576|53.358707|
|2.137561|2.560991|2.809740|3.470600|4.014684|5.506876|5.771701|4.185269|4.688354|3.387458|2.746334|6.774301|7.547222|0.193411|14.311767|12.164930|12.428484|19.566328|53.358707|
|2.168238|2.579814|2.783230|3.350654|3.854319|4.891112|5.142340|4.074172|4.692008|3.373504|2.777907|6.652898|5.932338|0.176169|7.419228|7.234637|7.451975|10.665114|17.608647|36.858105|
|1.861620|2.148775|2.285360|2.645366|2.936553|3.503583|3.706216|3.161765|3.745454|2.668910|2.288072|5.441269|4.326406|0.132744|5.184246|5.754351|6.269258|8.656250|10.307308|12.275297|36.858105|
|1.824373|2.078837|2.234293|2.547576|2.715206|3.101507|3.108403|2.709699|3.340960|2.454333|2.161513|4.571363|3.380829|0.099325|3.974558|4.706718|5.309839|7.126229|7.425340|7.758855|12.408075|36.858105|
|2.085549|2.400289|2.599192|2.972243|3.140026|3.499375|3.387495|2.970394|3.741225|2.812757|2.480483|4.849956|3.452526|0.100178|3.906950|4.525782|4.920189|6.399048|7.082534|7.839075|7.905987|12.443226|36.858105|
|2.348981|2.800144|3.105391|3.745380|4.069674|4.812712|4.497224|3.686160|4.530481|3.457437|2.919898|5.766293|4.500429|0.125820|5.313662|5.825368|6.231962|8.453591|10.364274|12.326964|7.687424|7.944672|12.431931|36.858105|
|2.181728|2.615150|2.688191|3.199659|4.023309|5.352037|7.624305|6.117264|6.012524|3.805116|2.990222|11.622113|12.527976|0.257088|7.640243|9.002662|6.225991|5.686923|6.939022|4.128674|3.382534|2.736192|2.726962|3.330760|53.358707|
|2.247661|2.687778|2.687087|3.132261|3.999929|5.025062|7.413855|7.108619|6.762472|4.016513|3.153012|15.660422|9.522927|0.236685|5.769952|6.735767|5.062674|4.788763|5.818909|3.726561|3.099337|2.542808|2.570445|3.082166|25.668840|0.500000|
|2.216563|2.653186|2.772425|3.308422|4.025693|5.181106|6.243916|5.083878|5.501941|3.699499|2.965898|8.774394|7.383340|0.154150|6.065967|8.696791|6.034558|5.177682|5.801678|3.416371|2.840772|2.407544|2.421042|2.943418|17.006282|0.258150|36.858105|
|2.124403|2.485797|2.523468|2.885402|3.426016|4.006019|4.689447|4.408961|5.062858|3.343376|2.791418|8.079488|5.025500|0.118424|4.158924|5.839062|4.514095|3.999082|4.388357|2.746609|2.367672|2.047081|2.062876|2.427801|10.425404|0.214078|12.822416|36.858105|
|2.264262|2.630322|2.608202|2.905034|3.423975|3.751728|4.246082|4.320104|5.278394|3.483100|2.980022|7.814329|4.127481|0.100544|3.419786|4.679797|3.789446|3.445409|3.774358|2.447147|2.116671|1.865289|1.908973|2.225464|7.420765|0.166188|7.368186|14.191739|36.858105|
|1.983854|2.236699|2.200614|2.391051|2.729281|2.929956|3.265853|3.367132|4.219747|2.803559|2.494153|6.322480|3.278520|0.083326|2.817441|3.894057|3.259976|2.980010|3.209198|2.113393|1.879147|1.667960|1.689800|1.926911|5.741932|0.127621|5.154813|8.572581|13.253981|36.858105|
|1.794114|2.018836|2.012822|2.207286|2.507464|2.764310|3.112465|3.106076|3.790989|2.523394|2.230627|5.939968|3.308245|0.084723|2.900639|4.085024|3.410575|3.081298|3.287808|2.139736|1.928459|1.696819|1.691811|1.919585|6.025835|0.129356|5.343120|8.776651|8.608184|14.221507|36.858105|
|1.849326|2.115034|2.141367|2.403466|2.770865|3.181562|3.661624|3.491476|4.095295|2.720620|2.341198|6.647528|4.102293|0.102192|3.581281|5.134360|4.120753|3.646306|3.910676|2.472334|2.204302|1.908123|1.888864|2.173354|8.191892|0.166203|7.844000|14.099054|8.625000|8.620385|14.168243|73.516695|
|1.861847|2.169586|2.225806|2.579273|3.077407|3.855840|4.912137|4.271978|4.547932|2.942047|2.427885|8.534857|7.435778|0.198567|6.222634|8.008262|5.972362|5.427557|6.281555|3.792275|3.361252|2.676963|2.557298|2.994386|17.028415|0.259139|7.599755|5.981646|4.354505|3.775217|4.295948|10.490250|36.858105|
|1.777160|2.048282|2.067222|2.352298|2.796793|3.386177|4.327236|4.043057|4.352814|2.756609|2.308202|8.656871|6.139380|0.200865|5.072662|6.063324|4.977297|4.856180|5.742796|3.791798|3.522547|2.747523|2.594670|2.940789|10.282745|0.203161|4.964396|4.363654|3.539483|3.200431|3.550541|7.792515|12.727701|36.858105|
|1.722629|1.960721|1.940601|2.162369|2.557523|2.969581|3.739257|3.782603|4.198136|2.608450|2.227164|8.576400|4.712968|0.152594|3.844022|4.678614|3.968777|3.908136|4.533171|3.142859|2.963986|2.396521|2.299855|2.548208|7.759142|0.175375|4.152594|4.018538|3.441565|3.236592|3.569203|7.369956|7.490595|14.105125|36.858105|
|1.617861|1.819786|1.792779|1.973490|2.299455|2.612948|3.192369|3.272207|3.756040|2.360278|2.053870|7.234269|3.853711|0.128017|3.300939|3.993490|3.538311|3.586885|4.130305|3.008064|2.964544|2.406799|2.286898|2.454260|5.682227|0.124763|3.217882|3.096425|2.760836|2.630691|2.836447|5.624829|5.053064|8.198940|13.302331|36.858105|
|1.591035|1.792835|1.786930|1.979789|2.289876|2.630726|3.170518|3.131643|3.595296|2.305613|2.002537|6.606210|3.919594|0.133608|3.525714|4.205421|3.818131|3.968000|4.588575|3.418253|3.525562|2.774874|2.562212|2.706964|5.403711|0.112473|3.054410|2.820676|2.494865|2.341780|2.512981|5.048906|4.827998|7.697416|8.255285|14.154798|36.858105|
|1.678719|1.920779|1.954724|2.217560|2.581600|3.098060|3.775069|3.463203|3.852527|2.510032|2.131774|7.000835|5.168230|0.179004|4.888439|5.694957|5.083834|5.289267|6.264050|4.399554|4.489789|3.303371|2.968384|3.247921|6.921977|0.132482|3.716527|3.214706|2.728988|2.489526|2.696207|5.665530|6.713912|10.970158|7.463162|7.460240|11.067869|388.023441|
|17.551779|8.878132|6.752219|4.638412|3.974571|3.079278|2.710270|2.860544|4.668131|4.296753|5.913487|4.346440|2.233573|0.058489|2.091373|2.700485|2.536285|2.554408|2.739775|2.011082|1.738897|1.705257|1.925023|2.164212|2.832725|0.059249|2.154969|2.084739|2.238686|1.973417|1.777550|3.236144|1.785003|1.689078|1.636182|1.530115|1.501324|11.291036|0.500000|
|17.602878|8.844028|5.543265|4.167293|3.941670|3.065953|2.805105|3.111448|5.303704|4.722833|7.257693|4.771006|2.294655|0.061314|2.097265|2.652042|2.474081|2.520282|2.753886|2.063636|1.787889|1.741063|1.975449|2.200774|2.893842|0.061629|2.140525|2.082075|2.240143|1.982066|1.784333|3.240113|1.824121|1.758463|1.725148|1.627147|1.589036|11.769311|0.301277|0.500000|
|17.552004|8.879301|6.749022|4.638555|3.976084|3.081506|2.712995|2.861813|4.667518|4.298483|5.916398|4.343695|2.239037|0.059597|2.110177|2.678183|2.547214|2.620764|2.831342|2.138355|1.850374|1.840687|2.125231|2.360357|2.765849|0.057713|2.045106|1.943172|2.040539|1.802717|1.651186|3.038520|1.755473|1.687202|1.631162|1.546140|1.533447|11.500191|0.302376|0.301321|0.500000|
|7.045358|8.817594|17.719529|9.031611|5.630722|4.145539|3.295119|3.196988|4.967014|4.936036|5.649844|4.651224|2.666091|0.068143|2.601153|3.362247|3.210158|3.262947|3.469909|2.524604|2.116816|2.105493|2.437877|2.847998|3.235904|0.065522|2.469970|2.265405|2.334181|2.005222|1.846804|3.473810|2.011874|1.871857|1.759289|1.635769|1.636681|12.702161|0.193206|0.140826|0.192960|0.500000|
|4.103266|5.602502|9.003967|17.710052|8.820511|6.979680|4.664607|3.982867|5.678873|5.592597|4.925344|5.546941|3.667015|0.089177|3.746509|4.838555|4.588994|4.644591|4.957898|3.431813|2.713571|2.649703|3.076595|3.921783|4.227713|0.082317|3.258310|2.791047|2.750406|2.283415|2.140230|4.179421|2.545826|2.297430|2.085109|1.904263|1.928900|15.579316|0.109081|0.095883|0.109072|0.216982|0.500000|
|3.006660|3.925210|4.687335|7.009858|8.865976|17.714048|8.963405|5.660014|6.734402|5.626548|4.162586|7.592437|6.794734|0.145475|7.343727|8.662859|7.323646|7.300713|8.651264|5.193906|3.684611|3.302692|3.684781|5.234243|6.784452|0.123104|5.028384|3.779037|3.444193|2.743682|2.642041|5.462239|3.768474|3.244190|2.789139|2.466548|2.523709|21.621814|0.078791|0.076145|0.078846|0.110982|0.210536|0.500000|
|6.955068|8.939005|5.610452|4.928059|5.614902|4.189210|3.998880|4.939435|10.033380|8.919257|17.741113|7.170275|3.060757|0.081967|2.639334|3.231137|2.920380|2.979856|3.378206|2.532739|2.131631|2.008971|2.279890|2.617925|3.806610|0.083506|2.742798|2.652535|2.873761|2.454880|2.183284|4.010695|2.309865|2.232675|2.197675|2.043219|1.971822|14.618362|0.151491|0.220037|0.151587|0.123721|0.107092|0.096339|0.500000|
|2.714437|3.242120|2.966539|3.254123|4.260311|4.486161|6.046590|10.125189|11.364330|5.235489|4.181039|35.516834|5.166554|0.154552|3.692848|4.234843|3.584098|3.635981|4.400507|3.247671|2.734204|2.349429|2.506355|2.903285|6.830385|0.179371|4.099423|3.997402|4.068854|3.410605|3.144870|6.010119|3.980581|4.133556|4.324064|3.803786|3.415317|24.477593|0.068863|0.077615|0.068857|0.070587|0.080115|0.101447|0.119911|0.500000|
|2.274632|2.727908|2.867883|3.429506|4.132342|5.251112|6.034804|4.902721|5.450872|3.756702|3.027149|8.109696|6.921801|0.230544|7.163726|6.675052|6.291708|7.942098|12.701601|17.639445|8.749809|5.893036|6.317320|8.759050|6.213464|0.118029|3.594331|2.912726|2.609919|2.239928|2.252595|4.617102|4.077650|4.230501|3.538932|3.393453|3.834828|34.401506|0.058045|0.060760|0.061830|0.071022|0.094077|0.142789|0.077308|0.108036|0.500000|
|1.821092|2.087235|2.176120|2.478162|2.780360|3.249913|3.545859|3.155437|3.740858|2.607211|2.249326|5.596152|4.111909|0.132975|4.515330|4.999854|5.177526|6.565290|7.964988|8.826059|17.566652|8.804170|6.630363|6.082916|4.466156|0.085700|2.704182|2.299993|2.071640|1.853623|1.901443|3.832615|3.304795|3.643572|3.135045|3.249704|3.981172|34.551067|0.047040|0.049076|0.050243|0.055797|0.069259|0.091619|0.059017|0.078883|0.232239|0.500000|
|1.735083|1.991483|2.121032|2.451165|2.706851|3.253452|3.465869|2.939575|3.462082|2.457785|2.114186|5.138171|4.221167|0.127120|5.285971|6.173861|6.977587|9.568643|10.169327|8.665744|17.615856|8.665234|5.689892|5.789552|4.680869|0.085875|2.901959|2.409400|2.123059|1.898243|1.975530|4.049312|3.572600|3.715749|3.053051|3.033248|3.658455|34.909923|0.045436|0.046334|0.047674|0.054873|0.070373|0.096395|0.054879|0.071550|0.185192|0.302960|0.500000|
|1.691615|1.899787|2.015803|2.253549|2.389024|2.669663|2.704166|2.426871|3.025186|2.206117|1.974129|4.167157|2.925724|0.086981|3.315093|4.002179|4.433636|5.608064|5.792316|5.628882|8.703890|17.589798|8.672150|5.647471|3.323307|0.063865|2.155246|1.867357|1.713148|1.549657|1.579191|3.128367|2.428362|2.539875|2.257900|2.314852|2.687074|21.970430|0.043968|0.045153|0.047571|0.053084|0.064519|0.077624|0.051568|0.060290|0.132153|0.220554|0.193928|0.500000|
|1.763335|2.003158|2.182223|2.496115|2.610328|2.986952|2.930419|2.522540|3.123627|2.323936|2.056603|4.227978|3.194285|0.090922|3.893425|4.827387|5.741856|7.829005|7.266370|6.520389|8.806392|17.555877|8.833937|6.927495|3.585104|0.067200|2.372974|2.011233|1.826354|1.636030|1.669928|3.344559|2.589240|2.592492|2.249587|2.229496|2.540905|21.724407|0.046186|0.046473|0.049425|0.057712|0.073535|0.090760|0.052843|0.060335|0.136152|0.174766|0.219509|0.302182|0.500000|
|2.109244|2.412224|2.549968|2.859929|3.064347|3.337071|3.312441|3.015607|3.834319|2.838780|2.524410|4.986378|3.326023|0.099285|3.562394|4.082077|4.277610|5.327562|6.110071|6.723628|6.872762|8.807285|17.526838|8.790809|3.601120|0.070642|2.320964|2.006414|1.873321|1.664870|1.660173|3.270539|2.480889|2.575490|2.324709|2.349438|2.633545|21.020204|0.053577|0.056069|0.059860|0.066012|0.080065|0.093948|0.065269|0.072437|0.173321|0.187483|0.138401|0.214846|0.173667|0.500000|
|2.064431|2.345793|2.567765|2.890525|2.942438|3.177452|2.990270|2.653678|3.421240|2.626368|2.370230|4.307413|2.980694|0.084635|3.356933|4.041252|4.443373|5.582788|5.819649|5.626852|5.631019|8.667211|17.590530|8.718989|3.294406|0.063601|2.204580|1.899623|1.774095|1.578326|1.574375|3.099671|2.268554|2.275467|2.040437|2.024452|2.237100|18.128888|0.053124|0.053960|0.059154|0.068147|0.084259|0.093814|0.060411|0.062550|0.131595|0.135619|0.125429|0.197736|0.215381|0.302379|0.500000|
|2.309492|2.746173|3.138647|3.840960|3.991994|4.735804|4.197962|3.374345|4.188620|3.275802|2.794569|5.244308|4.208342|0.112051|5.281295|6.193070|7.054899|9.789821|10.248858|8.821866|6.301136|6.862488|8.854542|17.576807|4.369035|0.081178|2.945044|2.412048|2.203928|1.907305|1.903373|3.839906|2.890711|2.754636|2.376508|2.260504|2.469008|21.214703|0.059891|0.059433|0.064507|0.081336|0.117360|0.154146|0.068972|0.073480|0.177227|0.136014|0.147644|0.138684|0.196442|0.174066|0.218736|0.500000|
|2.691567|3.283566|3.652145|4.462871|4.915295|5.586622|5.002441|4.169854|5.258530|4.126928|3.441347|6.260287|4.558611|0.126268|4.949359|5.396766|5.461978|6.802955|8.482275|8.672722|5.664924|5.656111|8.641358|17.577137|4.555466|0.087892|2.977919|2.478149|2.310135|1.982274|1.945867|3.885174|2.908872|2.849878|2.515683|2.409786|2.601148|21.588982|0.067762|0.069604|0.075292|0.091086|0.126161|0.160377|0.084275|0.088069|0.223488|0.138753|0.125212|0.124538|0.139149|0.215245|0.196938|0.301830|0.500000|
|2.493990|3.061147|3.258036|4.016568|5.008300|6.675487|7.473343|5.703155|6.274342|4.392621|3.418693|8.871089|7.366621|0.147727|6.148632|8.614125|6.094454|5.294289|5.961395|3.522987|2.843152|2.452392|2.526132|3.138597|12.281115|0.208955|17.709490|9.050822|6.898008|4.658901|4.473171|10.274640|5.620720|4.127066|3.542855|2.868267|2.762012|23.536051|0.067407|0.066074|0.063388|0.079424|0.109511|0.177869|0.085542|0.115535|0.102507|0.074428|0.079129|0.060487|0.067268|0.066980|0.064307|0.088114|0.090083|0.500000|
|2.034220|2.401855|2.551406|3.035101|3.536838|4.509466|5.066648|4.082073|4.578149|3.179074|2.616760|7.049813|6.271039|0.135723|6.139587|10.269256|6.934750|5.578821|5.919525|3.364032|2.856530|2.427379|2.393547|2.889636|12.294885|0.183334|17.699079|8.884942|5.666333|4.446825|4.883428|12.816746|7.430608|4.714422|3.835420|3.033782|2.946984|26.168281|0.055280|0.054277|0.052701|0.064301|0.085503|0.130104|0.067163|0.093866|0.094967|0.074390|0.082996|0.060273|0.067548|0.062887|0.060808|0.081927|0.079301|0.302554|0.500000|
|2.574796|3.032790|2.970670|3.291787|3.923687|4.131281|4.546801|4.785924|6.116705|4.081400|3.484008|8.177960|4.079028|0.098837|3.357648|4.507649|3.691622|3.403114|3.753312|2.465291|2.104642|1.872872|1.947916|2.285441|6.747268|0.152112|6.374741|8.818911|17.785433|8.455806|5.858108|10.442652|3.822998|3.209851|3.119093|2.572051|2.352163|18.206428|0.070856|0.070727|0.063410|0.072841|0.084707|0.102448|0.092865|0.120221|0.073322|0.057141|0.057891|0.047665|0.050817|0.053235|0.050489|0.062827|0.066973|0.190741|0.136841|0.500000|
|1.948840|2.161020|2.100599|2.237672|2.514765|2.625608|2.872485|3.022111|3.913746|2.623408|2.396989|5.646324|2.824372|0.072923|2.457110|3.375093|2.888131|2.669925|2.861515|1.914921|1.715612|1.539375|1.566197|1.768734|4.709663|0.104802|4.044322|5.844111|8.452362|17.813294|8.826457|10.446063|3.139419|2.765243|2.844467|2.382030|2.123463|15.749393|0.054188|0.054526|0.049062|0.053503|0.059085|0.068201|0.066429|0.086997|0.056314|0.047185|0.047922|0.039950|0.041919|0.043046|0.040873|0.048595|0.050743|0.105839|0.099373|0.193425|0.500000|
|1.632102|1.814356|1.808984|1.966996|2.203407|2.412356|2.688690|2.682174|3.306003|2.216293|1.986651|5.154511|2.886719|0.075412|2.592119|3.666843|3.131768|2.841446|2.997943|1.967455|1.804164|1.594645|1.577702|1.767509|5.084548|0.107706|4.275236|6.034221|5.819425|8.616284|17.838115|16.502118|3.839700|3.290620|3.366158|2.730334|2.414860|18.135882|0.044980|0.045189|0.042007|0.046509|0.053278|0.064680|0.054296|0.076660|0.057206|0.049588|0.051632|0.041512|0.043681|0.043050|0.040897|0.048707|0.049451|0.101144|0.113964|0.123160|0.195135|0.500000|
|1.781357|2.053383|2.093198|2.389958|2.806805|3.394265|4.161399|3.790103|4.182541|2.719631|2.287697|7.596509|5.543228|0.145703|4.782377|6.568071|5.098987|4.565134|5.059905|3.132178|2.828508|2.329058|2.238290|2.578926|12.450891|0.222128|7.495407|6.965870|4.844660|4.388815|5.376801|14.204719|17.674793|8.981218|6.955758|4.652323|4.212989|37.083344|0.047828|0.048678|0.046461|0.052871|0.065413|0.091981|0.060977|0.102171|0.092439|0.077495|0.083210|0.059401|0.063098|0.060509|0.056021|0.069907|0.070221|0.147765|0.206724|0.112043|0.098787|0.133753|0.500000|
|1.795566|2.087773|2.179680|2.544314|2.970246|3.760684|4.532496|3.768591|4.116839|2.757425|2.293235|7.100486|6.855280|0.175786|7.048145|10.054816|7.369491|6.386505|7.070108|4.017523|3.610989|2.856260|2.667539|3.133016|12.331543|0.182159|6.833230|5.106020|3.796882|3.322068|3.769937|9.026134|17.680321|8.818742|5.608946|4.278014|4.378909|46.304839|0.047995|0.048468|0.047359|0.055231|0.071213|0.106873|0.060018|0.093680|0.114452|0.095725|0.110534|0.071333|0.078123|0.070513|0.065766|0.085670|0.082456|0.147353|0.216668|0.094321|0.077933|0.095557|0.302741|0.500000|
|1.733754|1.965446|1.928934|2.132166|2.519184|2.875375|3.590704|3.745089|4.224578|2.606079|2.241987|8.602274|4.298675|0.131400|3.471352|4.331541|3.654318|3.542613|4.047459|2.785920|2.592116|2.150345|2.093997|2.326806|7.486355|0.179717|4.259240|4.443322|3.870182|3.746066|4.175484|8.391989|6.681957|8.897360|17.718610|8.609705|5.741165|37.691036|0.045955|0.048472|0.045277|0.048547|0.056762|0.074372|0.061952|0.123894|0.086366|0.075160|0.073619|0.056303|0.056530|0.058735|0.052230|0.060873|0.064619|0.099966|0.106800|0.095308|0.090924|0.109300|0.196981|0.137923|0.500000|
|1.553572|1.728439|1.686808|1.832474|2.116055|2.350613|2.818760|2.962619|3.499187|2.202053|1.949202|6.521456|3.250265|0.105040|2.808685|3.444450|3.090662|3.132859|3.556722|2.622849|2.596555|2.166741|2.079029|2.202700|4.765815|0.106112|2.822210|2.794041|2.563018|2.492295|2.660924|5.106231|4.036420|5.716056|8.595046|17.762354|8.912354|37.727010|0.040841|0.043707|0.041261|0.042901|0.048911|0.061417|0.054489|0.099085|0.081624|0.079113|0.073054|0.058508|0.055841|0.059777|0.051663|0.056498|0.060596|0.070879|0.073735|0.066733|0.063779|0.072028|0.107630|0.096831|0.202027|0.500000|
|1.510837|1.687604|1.680956|1.846805|2.107271|2.383463|2.799586|2.775680|3.265276|2.122954|1.870055|5.705352|3.342239|0.111616|3.102320|3.733969|3.488008|3.680378|4.185806|3.218205|3.460855|2.774641|2.534536|2.597303|4.476774|0.092649|2.627351|2.438079|2.193067|2.072068|2.203938|4.355353|3.838055|5.413469|5.694169|8.766280|17.788339|55.496028|0.039562|0.041963|0.040720|0.043029|0.050100|0.063889|0.051305|0.083619|0.098875|0.111512|0.099178|0.076414|0.070037|0.073161|0.061643|0.065556|0.068972|0.067233|0.070980|0.058029|0.052834|0.059258|0.095042|0.100335|0.122677|0.203621|0.500000|
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