Version2.1
2021-01-13T21:58:25Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
02-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1c(nc(nc1N2CC[NH+](CC2)C)SCc3ccc(cc3)C(=O)NC[C@H]4CCCO4)C C35704388
RHF
6-31G(d)
(6D,7F)
Cc1c(nc(nc1N2CC[NH+](CC2)C)SCc3ccc(cc3)C(=O)NC[C@H]4CCCO4)C
C01[X(C24H34N5O2S1)]
192
C1
552
C[NH+]1CCN(CC1)c1nc(SCc2ccc(cc2)C(=O)NC[C@H]2CCCO2)nc(c1C)C
C[NH+]1CCN(CC1)c1nc(SCc2ccc(cc2)C(=O)NC[C@H]2CCCO2)nc(c1C)C
C[NH+]1CCN(CC1)c2nc(SCc3ccc(cc3)C(=O)NC[C@H]4CCCO4)nc(C)c2C
InChIKey=DOMVXUAFMITMDE-OAQYLSRUSA-O
InChI=1S/C24H33N5O2S/c1-17-18(2)26-24(27-22(17)29-12-10-28(3)11-13-29)32-16-19-6-8-20(9-7-19)23(30)25-15-21-5-4-14-31-21/h6-9,21H,4-5,10-16H2,1-3H3,(H,25,30)/p+1/t21-/m1/s1
InChI=1/C24H33N5O2S/c1-17-18(2)26-24(27-22(17)29-12-10-28(3)11-13-29)32-16-19-6-8-20(9-7-19)23(30)25-15-21-5-4-14-31-21/h6-9,21H,4-5,10-16H2,1-3H3,(H,25,30)/p+1/t21-/m1/s1/fC24H34N5O2S/h25,28H/q+1
Cc1c(nc(nc1N2CC[NH+](CC2)C)SCc3ccc(cc3)C(=O)NC[C@H]4CCCO4)C
C01[X(C24H34N5O2S1)]
192
C01
552
C[NH+]1CCN(CC1)c1nc(SCc2ccc(cc2)C(=O)NC[C@H]2CCCO2)nc(c1C)C
C[NH]1CCN(CC1)[C]1[N][C]([N][C]([C]1C)C)SC[C]1[CH][CH][C]([CH][CH]1)C(=O)NC[C@H]1CCCO1
C[C]1[N][C]([N][C]([C]1C)N2CC[NH](C)CC2)SC[C]3[CH][CH][C]([CH][CH]3)C(=O)NC[C@H]4CCCO4
InChIKey=VVIHJMAFDFISME-OAQYLSRUSA-N
InChI=1S/C24H34N5O2S/c1-17-18(2)26-24(27-22(17)29-12-10-28(3)11-13-29)32-16-19-6-8-20(9-7-19)23(30)25-15-21-5-4-14-31-21/h6-9,21,28H,4-5,10-16H2,1-3H3,(H,25,30)/t21-/m1/s1
InChI=1/C24H34N5O2S/c1-17-18(2)26-24(27-22(17)29-12-10-28(3)11-13-29)32-16-19-6-8-20(9-7-19)23(30)25-15-21-5-4-14-31-21/h6-9,21,28H,4-5,10-16H2,1-3H3,(H,25,30)/t21-/m1/s1/f/h25H
3143.8736410116
-1747.9463348
1-A
36150.5242
122
430
552
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.02171 0.02877 0.03634 0.05586 0.07313 0.08889 0.09696 0.10830 0.11348 0.12567 0.12907 0.13516 0.14389 0.15692 0.16466 0.16942 0.17850 0.18027 0.18119 0.18439 0.18930 0.19211 0.19638 0.20201 0.20337 0.21067 0.21506 0.21990 0.22872 0.23432 0.23589 0.24090 0.24195 0.25231 0.25358 0.25762 0.26297 0.26681 0.26928 0.26995 0.27290 0.27781 0.28887 0.29289 0.29365 0.30187 0.30621 0.31009 0.31518 0.32412 0.32797 0.33232 0.33835 0.34425 0.34616 0.36165 0.36749 0.38151 0.38909 0.39552 0.41022 0.41530 0.42727 0.43685 0.44973 0.45315 0.46084 0.47238 0.47968 0.48305 0.48449 0.50130 0.50645 0.50963 0.52319 0.54019 0.54380 0.54951 0.56534 0.57093 0.57969 0.58211 0.61192 0.64044 0.64260 0.64950 0.65267 0.65836 0.66563 0.67093 0.67721 0.68411 0.69151 0.69372 0.69721 0.70086 0.70342 0.70792 0.72003 0.72736 0.73408 0.73602 0.74679 0.75007 0.75668 0.76375 0.77158 0.77469 0.77792 0.78112 0.78397 0.78701 0.79373 0.79674 0.80108 0.80933 0.81527 0.82364 0.82694 0.83556 0.83935 0.84367 0.85697 0.86250 0.87217 0.87625 0.88318 0.88652 0.89186 0.89601 0.90067 0.91738 0.91780 0.92699 0.93145 0.93510 0.94246 0.94333 0.94807 0.95100 0.95861 0.96140 0.96575 0.96627 0.97456 0.98469 0.98567 0.99067 0.99894 1.00751 1.01056 1.01658 1.02242 1.02706 1.03235 1.03599 1.04919 1.05254 1.05664 1.05967 1.06308 1.06408 1.06786 1.06939 1.06990 1.07630 1.08441 1.08584 1.08876 1.09285 1.09895 1.10147 1.10343 1.11113 1.11407 1.11771 1.12130 1.12945 1.13373 1.13810 1.14009 1.14597 1.14849 1.15297 1.16271 1.16728 1.17047 1.17298 1.18592 1.18772 1.19438 1.19785 1.20498 1.20918 1.21537 1.22677 1.23593 1.25184 1.25710 1.26472 1.27915 1.30127 1.30916 1.31520 1.32656 1.33729 1.35026 1.36123 1.36305 1.37262 1.37819 1.38262 1.38671 1.39782 1.40252 1.41326 1.42967 1.44030 1.45577 1.46498 1.48131 1.48767 1.49769 1.52285 1.53500 1.54058 1.54679 1.56250 1.56719 1.57878 1.58640 1.60305 1.60600 1.61321 1.63141 1.65129 1.66811 1.67560 1.67959 1.68437 1.69321 1.70107 1.70417 1.72163 1.73227 1.73691 1.73981 1.74285 1.75462 1.75907 1.77637 1.78787 1.79442 1.80870 1.82371 1.86861 1.89209 1.90435 1.92775 1.92968 1.93553 1.95555 1.98707 1.99322 1.99587 2.00085 2.00459 2.01229 2.02312 2.02955 2.03516 2.04383 2.05147 2.06129 2.07177 2.07273 2.07601 2.08634 2.09534 2.10080 2.11184 2.11359 2.12213 2.12881 2.13575 2.14601 2.14911 2.15207 2.15534 2.16014 2.17726 2.17823 2.18448 2.19410 2.20666 2.21584 2.22194 2.25650 2.27242 2.27638 2.28468 2.28986 2.30391 2.30503 2.31825 2.32885 2.33273 2.34271 2.35052 2.36255 2.36951 2.37342 2.37651 2.38523 2.39464 2.40148 2.40691 2.41520 2.42560 2.43558 2.44464 2.45022 2.45428 2.46548 2.47204 2.47754 2.47993 2.50238 2.50640 2.52109 2.52350 2.54467 2.54716 2.55137 2.55969 2.56860 2.57006 2.59274 2.59356 2.59653 2.62214 2.63912 2.64265 2.64471 2.66198 2.66365 2.66919 2.67636 2.68542 2.69713 2.69827 2.72054 2.72569 2.73748 2.74382 2.78153 2.78940 2.80657 2.81639 2.84241 2.85497 2.86824 2.86955 2.87146 2.90079 2.90329 2.90971 2.91851 2.92539 2.94570 2.96388 2.96848 3.00130 3.01546 3.02216 3.02299 3.03363 3.04684 3.05786 3.08531 3.10236 3.10279 3.12232 3.14436 3.15797 3.17207 3.18195 3.20674 3.28481 3.30023 3.33489 3.33813 3.35372 3.50971 3.51883 3.55206 3.75453 3.80214 4.24784 4.28116 4.40580 4.41018 4.42307 4.44383 4.45461 4.48404 4.49046 4.49692 4.50119 4.50618 4.54528 4.56132 4.57384 4.58651 4.61952 4.65190 4.65880 4.66867 4.70456 4.71304 4.72193 4.78537 4.78875 4.79784 4.81148 4.91282 4.93032 5.01229 5.01385 5.12588
11.04284
33.9247 -5.3175 -3.4569
34.5125
|XX|YY|ZZ|XY|XZ|YZ|
155.7636 -156.4578 -193.4011 -76.9237 13.3450 9.3874
|XX|YY|ZZ|XY|XZ|YZ|
220.4620 -91.7593 -128.7027 -76.9237 13.3450 9.3874
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
1800.8377 -70.4272 -19.0532 322.8631 -614.1871 -180.8825 71.4697 -1.5270 -33.4515 -1.6602
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-16126.0368 -2801.8241 -1313.6864 -5481.9216 875.3126 -734.8863 38.6442 81.0577 42.5001 -5390.8296 -7220.4072 -761.0366 381.5552 -27.5601 -209.9731
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456.24332
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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|
7.5582 13.4060 19.8547 28.8813 32.7304 44.1214 49.2670 55.0848 59.5347 70.6958 79.7626 84.6549 98.7801 119.4526 128.1039 144.0204 160.0272 183.5772 190.4728 204.1356 218.9933 227.9521 240.0365 260.3077 264.0658 265.0705 291.3600 305.6433 313.5945 326.9035 340.4236 348.7386 361.5286 382.9637 393.6365 423.3823 438.0329 458.5881 472.6343 488.1640 492.1914 526.8301 540.2693 552.9454 578.3285 595.4140 616.3137 623.0422 647.7687 660.1126 689.9005 700.1346 709.6702 755.6327 764.9702 773.1351 803.9740 814.3396 837.3135 852.1371 876.0972 893.2771 894.4991 904.5514 909.7748 939.7248 957.0613 966.7575 974.1157 977.3294 994.2646 995.7452 1001.0228 1015.9679 1048.4659 1050.6861 1068.0513 1084.3189 1087.2007 1098.3105 1112.6453 1114.8541 1117.6417 1125.9611 1137.8534 1138.8761 1145.1704 1147.3770 1148.8207 1182.5658 1195.7275 1196.1612 1205.9107 1230.6071 1235.5667 1247.9180 1251.0119 1269.9081 1272.5646 1273.2417 1283.1732 1303.8743 1310.8101 1312.1270 1317.1264 1319.0928 1334.9622 1338.8297 1351.4714 1376.0460 1389.6709 1411.0129 1413.6313 1419.9001 1428.1591 1453.0630 1464.6399 1465.1005 1470.2335 1481.3105 1485.4800 1499.5143 1505.3987 1525.8200 1530.5149 1541.3864 1549.0006 1560.0445 1569.3964 1569.9011 1572.4358 1577.1166 1577.4750 1580.0730 1594.0491 1608.5075 1618.2284 1622.8365 1627.8729 1630.3533 1636.8443 1637.7161 1641.3960 1641.7265 1643.5715 1647.4704 1651.3387 1652.3211 1653.9430 1660.9173 1682.3532 1685.1368 1714.1569 1749.4223 1768.4066 1790.5091 1823.7993 1938.8327 3158.6242 3198.6695 3199.7593 3200.2833 3201.9488 3215.9007 3224.7036 3229.7572 3240.6279 3261.2394 3272.0810 3272.7862 3274.5252 3275.5439 3279.3021 3281.6465 3283.7476 3292.0680 3303.5407 3310.7832 3330.6166 3331.7290 3335.6972 3338.9874 3339.8715 3342.7187 3362.0542 3362.0592 3364.1017 3366.2393 3388.1101 3414.5173 3680.8406 3886.1149
5.1384 4.9751 4.4545 3.8912 4.4373 3.5856 4.4089 4.3530 3.8379 4.1103 4.8624 4.7841 4.3822 3.9793 2.0206 1.5774 3.9060 3.4563 1.1992 2.8745 3.7333 3.6050 1.0679 2.9543 2.5218 4.5306 3.6657 3.3188 2.9895 2.9809 2.8095 3.6163 3.7940 2.9737 3.3850 3.5969 2.7925 2.9331 4.0188 2.2707 3.0861 2.9197 4.3220 3.8447 2.8522 5.2716 1.3288 3.6435 1.8965 3.5766 4.7918 5.8277 3.8546 4.2359 5.4931 6.4710 4.3674 3.3780 2.8024 3.3505 4.2887 5.3430 3.9128 1.8672 3.3021 1.7113 1.2811 1.9764 2.4512 2.7871 1.5416 2.4468 2.0454 3.9137 1.9091 2.9415 3.3376 1.6094 1.9621 1.3930 1.8778 2.9547 1.4778 2.0986 2.3257 1.8672 1.5203 1.4290 1.6404 1.6267 2.2744 2.2162 2.3498 2.2662 1.3707 3.2569 4.2551 3.0859 1.8157 2.9228 3.0358 1.3612 1.1915 1.8962 1.3538 2.4719 1.3698 1.8367 2.7479 1.2123 1.2390 1.3333 1.7155 1.5765 1.5018 1.3282 1.3142 1.4018 1.4588 2.2001 1.3489 1.3445 1.2831 1.2766 2.2241 1.6598 1.4034 4.3963 2.4080 1.4254 1.4381 1.6563 1.5849 1.2247 1.2965 1.2625 1.1245 1.0765 1.0752 1.1005 1.0996 1.0868 1.0745 1.0794 1.0612 1.0645 1.0914 1.0993 1.0971 1.0907 1.5378 1.4046 2.1829 7.6232 6.1338 9.6903 5.4971 10.3254 1.0757 1.0724 1.0503 1.0726 1.0738 1.0420 1.0760 1.0664 1.0748 1.0322 1.0888 1.1013 1.0982 1.0596 1.0597 1.0590 1.0980 1.1044 1.1028 1.0944 1.0913 1.0936 1.1013 1.1102 1.1118 1.1126 1.0934 1.1072 1.0916 1.1104 1.0947 1.0941 1.0783 1.0780
0.0002 0.0005 0.0010 0.0019 0.0028 0.0041 0.0063 0.0078 0.0080 0.0121 0.0182 0.0202 0.0252 0.0335 0.0195 0.0193 0.0589 0.0686 0.0256 0.0706 0.1055 0.1104 0.0363 0.1179 0.1036 0.1876 0.1833 0.1827 0.1732 0.1877 0.1918 0.2591 0.2922 0.2570 0.3090 0.3799 0.3157 0.3634 0.5289 0.3188 0.4405 0.4774 0.7433 0.6926 0.5620 1.1011 0.2974 0.8333 0.4689 0.9182 1.3438 1.6831 1.1438 1.4250 1.8939 2.2789 1.6633 1.3199 1.1576 1.4335 1.9394 2.5119 1.8446 0.9002 1.6103 0.8904 0.6914 1.0884 1.3704 1.5685 0.8979 1.4294 1.2076 2.3801 1.2365 1.9132 2.2432 1.1149 1.3664 0.9900 1.3696 2.1637 1.0876 1.5675 1.7741 1.4269 1.1747 1.1084 1.2756 1.3403 1.9160 1.8683 2.0133 2.0221 1.2329 2.9883 3.9236 2.9321 1.7324 2.7917 2.9451 1.3634 1.2063 1.9235 1.3837 2.5341 1.4382 1.9398 2.9571 1.3525 1.4097 1.5640 2.0198 1.8726 1.8047 1.6522 1.6611 1.7729 1.8579 2.8443 1.7537 1.7812 1.7132 1.7511 3.0695 2.3234 1.9839 6.3039 3.4944 2.0698 2.0950 2.4273 2.3238 1.8016 1.9410 1.9246 1.7350 1.6703 1.6787 1.7234 1.7358 1.7174 1.7057 1.7141 1.6890 1.7023 1.7536 1.7683 1.7682 1.7728 2.5644 2.3501 3.7790 13.7461 11.3016 18.3038 10.7729 22.8686 6.3231 6.4646 6.3360 6.4723 6.4864 6.3494 6.5924 6.5540 6.6502 6.4679 6.8683 6.9502 6.9381 6.6985 6.7143 6.7194 6.9758 7.0519 7.0909 7.0681 7.1326 7.1522 7.2199 7.2924 7.3069 7.3247 7.2816 7.3737 7.2785 7.4133 7.4040 7.5153 8.6077 9.5914
3.8512 2.5825 1.7376 0.6198 3.2503 0.4789 1.0586 0.3191 2.5702 2.5393 2.0526 6.9111 0.4936 0.3552 1.0898 0.3302 4.8125 3.1911 0.3187 1.5812 0.4297 5.2848 0.0288 0.1636 2.8912 6.4770 0.7371 1.7827 1.7849 3.3940 6.1820 9.1026 7.9881 11.6011 0.4943 6.4886 2.6703 0.0832 3.2109 2.9368 8.0496 1.6915 8.1532 2.9687 16.6056 9.2085 102.5559 7.7382 6.1664 1.4659 3.3048 1.3550 2.1287 7.0482 2.8584 2.5703 3.8346 56.9424 1.3689 12.0773 8.3181 9.3209 4.6866 7.2768 14.8288 5.3177 1.6238 8.0071 28.1054 42.6788 0.7433 6.9601 7.5417 27.7101 3.6340 73.7839 49.2939 0.3392 27.7242 0.7548 24.4501 2.4939 2.4695 8.6639 5.8161 2.5179 13.7041 4.0724 3.4066 2.0679 12.5403 9.4298 30.2680 78.3060 0.8999 197.5516 76.7166 16.0476 18.1463 61.8102 23.3801 21.3027 7.3482 37.5312 5.1332 4.4909 12.5636 11.0371 4.3286 6.5821 5.8120 77.2882 289.5811 26.7934 44.3088 5.0873 5.1989 36.3571 2.8836 146.2916 6.3584 6.2390 6.4719 12.4712 55.0801 67.3329 29.2687 337.4241 4.1306 7.9085 58.8348 31.0476 39.4494 32.4607 5.2772 1.5872 92.4365 2.6333 7.0888 11.3520 3.0317 18.0822 13.5184 27.6784 19.0837 26.4252 21.6876 11.0697 4.5155 0.2247 140.5354 56.7039 477.1755 443.6814 12.4701 525.7374 25.1730 340.5540 29.3391 67.6543 43.7965 36.4873 20.8201 10.3005 34.0107 40.7028 49.5147 3.4728 25.6241 20.3363 7.7783 6.1536 7.0466 9.3260 45.4675 72.4529 24.9962 16.8505 5.1202 0.7277 6.7687 1.7100 1.9456 5.7570 11.7121 3.5334 16.8303 2.5610 11.4762 1.3756 44.3462 50.5367
1.0252 1.0141 1.4387 4.3991 1.0095 0.6898 0.6644 1.7064 0.5562 0.6328 0.8019 0.6265 0.7941 1.3542 0.4478 0.3539 0.2429 0.2543 0.7359 0.8850 0.3152 1.3598 0.0115 0.3306 0.2939 0.5961 0.8500 0.9066 0.0952 1.2038 1.6309 1.4790 2.3052 0.3729 0.4500 0.9009 0.5288 0.1731 1.0509 2.1931 0.6989 2.1588 0.6082 0.5834 3.2321 4.0850 3.2308 6.8957 0.8238 1.2152 7.4102 6.3969 4.1049 2.5753 3.8892 13.2573 12.4692 37.5349 4.4301 3.9390 22.8681 0.5064 8.7302 3.1548 1.2732 0.4638 2.6501 3.6506 10.6912 22.7130 1.2563 8.2232 0.4200 1.9159 3.1172 14.9164 0.1168 4.2348 1.2156 1.8917 2.6000 1.1542 1.0289 4.6376 6.0614 6.4837 5.4966 2.2756 1.2431 0.8841 4.3327 2.3065 3.0666 2.3051 5.6912 5.9123 14.7244 34.1676 2.2248 2.5155 12.1052 4.1117 6.8504 5.0767 2.4006 26.5715 4.0990 10.0549 3.1980 14.5230 11.1048 4.3690 14.4395 119.8796 9.4836 6.7712 3.9248 7.7170 3.4580 13.2905 1.3638 1.5526 2.6110 1.3276 3.0649 2.0266 7.1496 17.1731 1.9371 12.5119 2.2400 5.6384 12.4015 8.8121 2.0495 2.3001 7.0720 3.0414 18.6956 14.1175 13.8027 1.5398 22.6530 14.0351 10.5940 14.8740 6.3998 7.6232 11.7922 10.3998 4.3329 6.0937 3.7311 7.0948 1.4961 106.2828 284.1053 34.8067 46.3888 65.7548 134.2044 135.5434 65.0432 140.4689 32.1085 68.0633 129.9842 52.5741 110.1525 80.4345 50.9943 34.1318 158.8769 52.6993 118.3187 86.4929 62.2260 50.5954 18.4678 89.5335 60.7565 28.1609 41.1649 36.0274 47.9337 76.8459 65.1406 53.8180 106.2518 85.6783 27.0292 28.4335
0.7499 0.7500 0.7472 0.7460 0.7098 0.7375 0.7497 0.7499 0.7382 0.7442 0.5989 0.7495 0.4860 0.2533 0.4070 0.7484 0.3817 0.5343 0.5394 0.0457 0.6349 0.2676 0.1841 0.4968 0.7499 0.2064 0.4535 0.7077 0.5723 0.6582 0.7228 0.6568 0.6576 0.7500 0.7443 0.1844 0.7101 0.5012 0.4674 0.0820 0.3739 0.7325 0.7456 0.7425 0.1429 0.2969 0.7266 0.1774 0.4454 0.7094 0.2887 0.7236 0.3907 0.4711 0.4602 0.1691 0.0803 0.1712 0.3300 0.4306 0.4271 0.6682 0.1918 0.7292 0.4765 0.7491 0.4038 0.3045 0.1200 0.1008 0.3702 0.1289 0.5915 0.1934 0.4958 0.4033 0.6257 0.4884 0.2564 0.7307 0.6874 0.7191 0.6137 0.7134 0.7495 0.7196 0.4742 0.6390 0.7091 0.3939 0.7499 0.5850 0.7262 0.5573 0.6743 0.3566 0.3513 0.2228 0.6302 0.3968 0.1964 0.4010 0.1450 0.6256 0.7352 0.1560 0.6386 0.6745 0.4383 0.5637 0.4257 0.5683 0.2743 0.3892 0.4733 0.6573 0.5001 0.6978 0.7497 0.3747 0.2262 0.3063 0.7413 0.5819 0.3247 0.1817 0.4368 0.6599 0.2566 0.7496 0.7192 0.6873 0.3236 0.7430 0.5835 0.5686 0.6817 0.7500 0.7473 0.5117 0.7487 0.7343 0.7351 0.6987 0.7288 0.6812 0.7458 0.7351 0.7307 0.7438 0.5960 0.6946 0.7499 0.6642 0.3952 0.4352 0.4179 0.1894 0.2104 0.6339 0.1292 0.0809 0.1322 0.0285 0.6234 0.2510 0.1388 0.0209 0.5581 0.4140 0.5297 0.6747 0.0055 0.0307 0.2547 0.7261 0.7334 0.3229 0.7096 0.2075 0.6733 0.7492 0.7462 0.7420 0.6062 0.7398 0.3538 0.7271 0.1857 0.2190 0.2254 0.1275
0.8571 0.8571 0.8553 0.8545 0.8303 0.8489 0.8569 0.8571 0.8494 0.8534 0.7491 0.8568 0.6541 0.4041 0.5785 0.8561 0.5525 0.6965 0.7008 0.0873 0.7767 0.4222 0.3110 0.6638 0.8571 0.3421 0.6240 0.8288 0.7279 0.7939 0.8391 0.7929 0.7934 0.8571 0.8534 0.3114 0.8304 0.6677 0.6371 0.1516 0.5443 0.8456 0.8543 0.8522 0.2500 0.4578 0.8417 0.3014 0.6163 0.8300 0.4481 0.8396 0.5619 0.6405 0.6303 0.2893 0.1487 0.2923 0.4962 0.6020 0.5985 0.8011 0.3218 0.8434 0.6455 0.8566 0.5753 0.4668 0.2143 0.1832 0.5404 0.2283 0.7433 0.3241 0.6629 0.5748 0.7698 0.6563 0.4081 0.8444 0.8148 0.8366 0.7606 0.8327 0.8568 0.8369 0.6434 0.7798 0.8298 0.5652 0.8571 0.7382 0.8414 0.7157 0.8055 0.5258 0.5200 0.3644 0.7732 0.5681 0.3283 0.5725 0.2532 0.7697 0.8474 0.2699 0.7795 0.8056 0.6095 0.7210 0.5972 0.7247 0.4306 0.5603 0.6425 0.7932 0.6668 0.8220 0.8569 0.5452 0.3689 0.4689 0.8514 0.7357 0.4903 0.3075 0.6080 0.7951 0.4084 0.8569 0.8367 0.8147 0.4889 0.8525 0.7370 0.7250 0.8107 0.8571 0.8554 0.6770 0.8563 0.8468 0.8473 0.8226 0.8431 0.8104 0.8544 0.8473 0.8444 0.8531 0.7468 0.8198 0.8571 0.7983 0.5665 0.6064 0.5895 0.3185 0.3476 0.7760 0.2288 0.1497 0.2336 0.0554 0.7680 0.4013 0.2438 0.0409 0.7164 0.5855 0.6925 0.8057 0.0109 0.0596 0.4060 0.8413 0.8462 0.4882 0.8301 0.3437 0.8047 0.8566 0.8547 0.8519 0.7548 0.8504 0.5227 0.8420 0.3132 0.3593 0.3678 0.2262
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
6 6 6 7 6 7 6 7 6 6 7 1 6 6 6 16 6 6 6 6 6 6 6 6 8 7 6 6 1 6 6 6 8 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
12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 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
5646.9266 60654.5370 63239.9494
0.99999 -0.00297 0.00168 0.00295 0.99994 0.01101 -0.00172 -0.01100 0.99994
1
0.01534 0.00143 0.00137
0.31960 0.02975 0.02854
10.87 19.29 28.57 41.55 47.09 63.48 70.88 79.25 85.66 101.72 114.76 121.80 142.12 171.87 184.31 207.21 230.24 264.13 274.05 293.71 315.08 327.97 345.36 374.52 379.93 381.38 419.20 439.75 451.19 470.34 489.79 501.76 520.16 551.00 566.36 609.15 630.23 659.81 680.02 702.36 708.15 757.99 777.33 795.57 832.09 856.67 886.74 896.42 931.99 949.75 992.61 1007.34 1021.06 1087.19 1100.62 1112.37 1156.74 1171.65 1204.71 1226.04 1260.51 1285.23 1286.98 1301.45 1308.96 1352.05 1377.00 1390.95 1401.54 1406.16 1430.52 1432.66 1440.25 1461.75 1508.51 1511.70 1536.69 1560.09 1564.24 1580.22 1600.85 1604.03 1608.04 1620.01 1637.12 1638.59 1647.64 1650.82 1652.90 1701.45 1720.39 1721.01 1735.04 1770.57 1777.70 1795.48 1799.93 1827.11 1830.94 1831.91 1846.20 1875.98 1885.96 1887.86 1895.05 1897.88 1920.71 1926.28 1944.47 1979.82 1999.43 2030.13 2033.90 2042.92 2054.80 2090.63 2107.29 2107.95 2115.34 2131.28 2137.27 2157.47 2165.93 2195.31 2202.07 2217.71 2228.67 2244.56 2258.01 2258.74 2262.38 2269.12 2269.63 2273.37 2293.48 2314.28 2328.27 2334.90 2342.15 2345.71 2355.05 2356.31 2361.60 2362.08 2364.73 2370.34 2375.91 2377.32 2379.66 2389.69 2420.53 2424.54 2466.29 2517.03 2544.34 2576.14 2624.04 2789.55 4544.56 4602.17 4603.74 4604.49 4606.89 4626.96 4639.63 4646.90 4662.54 4692.20 4707.79 4708.81 4711.31 4712.78 4718.18 4721.56 4724.58 4736.55 4753.06 4763.48 4792.01 4793.61 4799.32 4804.06 4805.33 4809.43 4837.25 4837.25 4840.19 4843.27 4874.73 4912.73 5295.91 5591.25
0.610660
0.640415
0.641359
0.543764
-1747.335674
-1747.305920
-1747.304975
-1747.402571
3.273386D-04
MUNgauss
RevisionA2.0
retrievium
13-Jan-2021
DUDE Cc1c(nc(nc1N2CC[NH+](CC2)C)SCc3ccc(cc3)C(=O)NC[C@H]4CCCO4)C C35704388
RHF
6-31G(d)
(6D,10F)
C1
456.243322
|X|Y|Z|
180.625980 50.000895 31.998872
66.114627
28
|36.858105|
|12.615166|36.858105|
|7.493832|13.647446|36.858105|
|5.055181|7.988209|14.358306|53.358707|
|4.546883|7.104285|8.435534|19.751192|36.858105|
|5.048899|8.001207|7.072957|11.080576|14.403825|53.358707|
|7.443105|13.680779|8.132226|9.667913|8.468107|19.748073|36.858105|
|6.432029|7.782475|5.188999|6.323034|5.397291|11.195032|13.409938|53.358707|
|4.385957|5.162699|4.022630|5.345097|4.823127|9.815534|7.877260|17.857728|36.858105|
|3.758872|3.966682|3.172291|4.127841|3.494549|6.255763|5.131115|10.712905|12.540744|36.858105|
|3.606077|3.651574|2.933442|3.763373|3.100848|5.363952|4.483290|9.071743|7.682274|12.658352|53.358707|
|3.292882|3.448702|2.842505|3.729825|3.121346|5.385667|4.290701|8.161588|7.183547|9.332280|25.682091|0.500000|
|4.550409|4.355400|3.340869|4.104787|3.274293|5.627375|5.120521|10.657348|6.632623|7.706858|17.264482|0.259222|36.858105|
|5.797399|6.122801|4.387242|5.308441|4.309328|7.869324|7.891753|17.854381|7.958780|6.652024|10.455585|0.198760|12.532103|36.858105|
|2.978411|2.913290|2.422342|3.113222|2.505332|4.122014|3.364665|6.106809|4.985796|7.655682|17.400377|0.260297|7.667078|4.986392|36.858105|
|3.203674|4.291524|4.885576|9.686193|10.827489|9.976743|4.972041|5.291139|3.890788|2.979218|3.614587|0.075996|2.678553|3.298972|2.210807|388.023441|
|2.864771|3.657999|4.523766|8.944765|6.803671|6.434974|3.776307|4.105132|2.909260|2.363635|2.943676|0.061229|2.223778|2.667784|1.854709|74.064915|36.858105|
|2.341576|2.854343|3.331028|5.890751|4.597139|4.936950|2.983996|3.426118|2.503369|2.093507|2.623932|0.054977|1.948123|2.271875|1.681872|49.817952|12.612684|36.858105|
|2.138649|2.560356|2.921686|4.961677|3.870631|4.360361|2.684586|3.153890|2.308746|1.957523|2.500709|0.052956|1.855824|2.150726|1.611831|39.016394|7.561587|13.698669|36.858105|
|1.855947|2.167968|2.416413|3.941039|3.063243|3.608511|2.272893|2.743067|2.034507|1.762335|2.259726|0.047895|1.661016|1.886442|1.477164|29.099458|5.022812|7.910655|13.791716|36.858105|
|1.747584|2.021880|2.238555|3.606637|2.795508|3.331766|2.115846|2.574930|1.927483|1.685329|2.140786|0.045081|1.562190|1.753626|1.410564|26.125284|4.426212|6.819341|7.921577|13.707575|36.858105|
|1.853355|2.158057|2.407956|3.921733|3.037690|3.571098|2.254345|2.717825|2.037520|1.770550|2.217368|0.046328|1.616489|1.818008|1.457248|28.783323|5.019813|7.909485|6.891179|7.954339|13.720224|36.858105|
|2.136069|2.546218|2.908821|4.927957|3.825404|4.301333|2.657230|3.119169|2.316129|1.971002|2.446143|0.050914|1.795976|2.052961|1.587503|38.368940|7.564208|13.728623|7.963354|6.890991|7.916575|13.754424|36.858105|
|1.537256|1.746509|1.902838|2.983909|2.300270|2.817886|1.823760|2.261530|1.701019|1.514111|1.936815|0.040814|1.406839|1.556554|1.291359|20.474121|3.280356|4.433186|5.066789|7.692969|12.658773|7.478721|5.000405|36.858105|
|1.470692|1.662794|1.794664|2.789389|2.160221|2.682154|1.743393|2.181656|1.644755|1.472381|1.899151|0.040238|1.376720|1.517417|1.269951|18.986974|2.944650|3.817465|4.561268|6.787510|8.078886|5.303354|4.017989|15.837819|73.516695|
|1.449045|1.630376|1.772483|2.746702|2.094656|2.580676|1.689884|2.104974|1.582507|1.420811|1.812298|0.037957|1.315721|1.444632|1.216616|18.151135|2.904211|3.752633|3.964266|5.227643|7.848173|6.547439|4.450499|14.104186|15.087009|53.358707|
|1.305772|1.451618|1.562881|2.383164|1.810418|2.263850|1.501009|1.890921|1.422833|1.292869|1.659075|0.034744|1.202535|1.307977|1.123215|15.268459|2.383051|2.929259|3.106414|3.903559|5.026317|4.377754|3.327027|7.795988|12.201505|17.917015|36.858105|
|1.248895|1.379015|1.478245|2.235097|1.692492|2.129789|1.422161|1.799897|1.357272|1.241559|1.586771|0.033068|1.147459|1.240119|1.079943|14.055626|2.171074|2.595024|2.643068|3.140123|3.953617|3.806950|3.002489|5.172062|8.071018|10.695950|12.531607|36.858105|
|1.266603|1.400828|1.493894|2.260766|1.727049|2.184782|1.454016|1.846338|1.402727|1.284187|1.633149|0.034038|1.174329|1.266557|1.111972|14.422527|2.188756|2.609535|2.621207|3.080450|3.904861|3.876937|3.059540|4.946013|7.716480|9.616121|8.927563|17.559682|0.500000|
|1.135411|1.241956|1.323309|1.977880|1.490910|1.892809|1.276497|1.627532|1.225232|1.130815|1.453831|0.030280|1.051829|1.129136|0.996052|12.145983|1.855284|2.159260|2.213320|2.572569|3.056089|2.922598|2.422791|3.828063|6.435767|6.810428|7.448908|12.377539|0.242229|36.858105|
|1.116046|1.215590|1.301551|1.937016|1.443291|1.824428|1.238153|1.573596|1.175505|1.085515|1.397951|0.029016|1.017367|1.092693|0.958452|11.614573|1.800617|2.072714|2.107311|2.407065|2.816006|2.737939|2.316516|3.372010|5.573906|5.878233|5.682693|7.918756|0.162623|12.434908|36.858105|
|1.188806|1.299032|1.398490|2.089809|1.552395|1.949417|1.319978|1.668106|1.244737|1.144539|1.464903|0.030309|1.067176|1.149814|1.001315|12.529900|1.965550|2.270930|2.254863|2.548924|3.055467|3.099575|2.606461|3.535849|5.560224|6.388440|5.513726|8.175641|0.176351|8.058357|12.510111|36.858105|
|1.282800|1.415339|1.529230|2.312206|1.730789|2.159617|1.446913|1.819323|1.362340|1.243193|1.584953|0.032876|1.152275|1.248496|1.077233|14.263044|2.252937|2.678754|2.660718|3.084870|3.893068|3.958526|3.158353|4.675981|6.967860|9.503083|7.996208|13.437201|0.259696|8.052185|8.193085|13.522533|73.516695|
|6.374372|7.515362|12.655470|10.789978|5.270556|6.178632|5.069495|5.210304|3.100151|2.602793|3.352454|0.066089|2.808826|3.464244|2.107742|26.710524|3.878792|2.980483|2.649501|2.230060|2.080606|2.229818|2.649887|1.788542|2.994625|2.291898|1.495014|1.419903|0.039571|1.279032|1.271142|1.367287|2.633901|36.858105|
|17.516929|8.771919|6.303403|6.090693|4.013882|5.942157|5.996392|7.436888|3.860825|3.405978|4.691594|0.088758|4.496953|5.672646|2.886523|20.879447|2.674389|2.213182|2.058795|1.792916|1.675445|1.755637|2.004069|1.481896|2.535856|1.896554|1.261082|1.202036|0.033742|1.097327|1.079983|1.144830|2.190228|5.881011|0.500000|
|17.602730|8.871872|5.598382|5.756355|4.072918|6.500810|7.066980|10.062086|4.928354|4.414062|5.720779|0.102360|5.457475|6.519094|3.449892|21.215209|2.608666|2.177116|1.996013|1.751891|1.660962|1.761245|2.011307|1.471634|2.509787|1.893167|1.258739|1.208502|0.034176|1.101323|1.079266|1.147748|2.198820|4.745500|0.300895|0.500000|
|17.595929|8.863576|6.952398|6.450517|4.089589|5.824981|5.679994|6.680328|3.680634|3.239688|4.172252|0.078075|3.690767|4.383471|2.624353|21.209662|2.770615|2.274408|2.060650|1.797415|1.707354|1.823183|2.100808|1.504743|2.546498|1.945254|1.289224|1.239274|0.034860|1.127847|1.114180|1.191250|2.276946|6.993441|0.303389|0.303601|0.500000|
|3.789976|4.557963|3.764051|5.228896|4.891649|9.847071|6.781159|12.221362|17.502158|8.835124|9.347230|0.209443|5.784645|7.095245|4.597435|29.751772|3.024749|2.633928|2.466206|2.170026|2.034690|2.127195|2.407280|1.792823|3.102455|2.247453|1.481898|1.403311|0.040313|1.264324|1.206668|1.272692|2.487277|2.917048|0.096215|0.112771|0.089391|0.500000|
|4.155642|4.998437|4.060169|5.543362|5.094803|10.085848|7.341834|12.462847|17.652465|8.983625|7.618860|0.145658|4.953409|5.722289|4.141721|29.784211|3.083057|2.647839|2.390056|2.106214|2.020823|2.170872|2.489228|1.773962|3.022805|2.257291|1.483742|1.422435|0.041016|1.277663|1.224777|1.304665|2.546148|3.123417|0.098901|0.127427|0.100778|0.304080|0.500000|
|3.122135|3.323233|2.779274|3.711723|3.159628|5.460881|4.185680|7.690967|8.804567|17.621775|12.356416|0.225445|5.621065|4.972745|7.125543|20.136318|2.249026|2.031370|1.907870|1.736728|1.671698|1.753782|1.932786|1.511883|2.620699|1.933672|1.296765|1.248110|0.036016|1.137798|1.087231|1.144293|2.211060|2.317629|0.079503|0.098659|0.076843|0.214155|0.212441|0.500000|
|3.945520|3.961496|3.139763|3.989963|3.274299|5.673198|4.836924|9.665090|8.814811|17.630526|12.410976|0.182069|7.025957|5.854440|7.083451|19.619366|2.248128|1.986958|1.844353|1.664968|1.603743|1.695475|1.887989|1.444126|2.485991|1.858378|1.245029|1.202443|0.034523|1.097523|1.057978|1.118469|2.151052|2.622511|0.097361|0.134385|0.096014|0.172967|0.214544|0.299621|0.500000|
|3.938141|3.726082|2.979572|3.688572|2.898204|4.790829|4.183162|7.668975|4.970467|5.617414|12.355506|0.225459|17.620562|8.796849|7.113649|17.277298|2.056786|1.821538|1.757720|1.582832|1.483291|1.521403|1.676138|1.344396|2.351996|1.709956|1.153747|1.098906|0.031162|1.011575|0.979003|1.022523|1.957486|2.576899|0.113550|0.125191|0.090792|0.130177|0.109017|0.126691|0.143514|0.500000|
|4.897580|4.343189|3.298925|3.962263|3.083621|5.176009|4.814498|9.585654|5.812416|7.012404|12.426203|0.182091|17.629679|8.828360|7.107662|17.842491|2.122900|1.858119|1.756013|1.576535|1.494206|1.555947|1.729146|1.348206|2.335816|1.727817|1.162149|1.114757|0.031686|1.023518|0.993341|1.044526|1.998286|2.832260|0.131872|0.175950|0.111725|0.133599|0.129955|0.143554|0.211028|0.299701|0.500000|
|7.143747|6.820906|4.769497|5.455374|4.163094|7.077136|7.320267|12.403820|5.711797|4.967749|7.630546|0.145358|9.007592|17.652899|4.149485|22.247840|2.630853|2.222536|2.107448|1.843208|1.708377|1.768358|1.999316|1.516477|2.625152|1.919521|1.278210|1.211495|0.034215|1.105341|1.075165|1.131612|2.177465|3.862835|0.215213|0.212404|0.141542|0.144051|0.127442|0.109135|0.130919|0.212810|0.215826|0.500000|
|4.650090|5.226462|4.081657|5.204975|4.349695|7.851050|6.818084|12.269474|7.127561|5.794037|9.339762|0.208455|8.843038|17.442312|4.592462|24.568964|2.750024|2.361184|2.271823|1.988236|1.827289|1.873509|2.107237|1.620894|2.827764|2.030041|1.349303|1.270726|0.036029|1.156017|1.114630|1.168393|2.262389|3.234833|0.130116|0.135295|0.102352|0.211547|0.144781|0.130043|0.134169|0.214572|0.173145|0.302882|0.500000|
|3.069916|2.911995|2.408696|3.053636|2.420471|3.940546|3.276959|5.885892|4.614629|6.970250|12.339536|0.181434|6.971389|4.619526|17.650278|15.047862|1.797596|1.625286|1.547096|1.418553|1.361743|1.414534|1.543199|1.247148|2.171685|1.607818|1.091421|1.053872|0.030131|0.973053|0.939356|0.983733|1.876269|2.119304|0.081887|0.101148|0.076023|0.112924|0.110740|0.174099|0.212893|0.173444|0.213457|0.111060|0.112891|0.500000|
|2.800346|2.712624|2.282365|2.928643|2.330363|3.766742|3.063905|5.365213|4.156332|5.581143|12.308684|0.223886|7.073860|4.649349|17.644661|14.704284|1.757733|1.600582|1.548199|1.422654|1.352688|1.387596|1.504613|1.243220|2.182932|1.592198|1.083576|1.039527|0.029648|0.961936|0.926587|0.964679|1.841078|2.012221|0.077373|0.088492|0.068644|0.110664|0.096784|0.145145|0.144008|0.217505|0.176391|0.111590|0.123021|0.299106|0.500000|
|2.638244|2.637996|2.241610|2.934395|2.383662|3.887580|3.065315|5.370080|4.654670|7.064153|12.316657|0.224316|5.588748|4.157192|17.646442|15.345411|1.804673|1.655116|1.588856|1.466392|1.406945|1.452855|1.573167|1.293686|2.265700|1.660580|1.128753|1.087162|0.031197|1.003297|0.961977|1.003777|1.920996|1.953745|0.070500|0.083263|0.065565|0.123309|0.111491|0.217901|0.175604|0.145093|0.144294|0.096920|0.110573|0.299212|0.299154|0.500000|
|2.952750|3.761603|4.798378|9.436122|6.486854|6.184540|3.760589|4.062614|2.800857|2.290212|2.910523|0.060668|2.237842|2.710636|1.832919|56.430759|17.648542|8.851356|7.088902|4.711344|3.966634|4.214673|5.670590|3.037639|4.955665|3.650062|2.239650|2.028599|0.056208|1.756766|1.716894|1.855455|3.736260|4.223508|0.078120|0.073402|0.079013|0.080960|0.080385|0.059987|0.060499|0.058034|0.059161|0.075635|0.078166|0.049287|0.048676|0.049166|0.500000|
|2.956707|3.747594|4.766589|9.311181|6.429622|6.140431|3.738361|4.040880|2.837000|2.324054|2.866913|0.058832|2.174175|2.585911|1.817504|56.378725|17.649339|8.846769|5.638660|4.201728|3.964060|4.722679|7.139102|3.025903|4.773228|3.778407|2.293851|2.132461|0.059775|1.825780|1.789729|1.977759|4.001806|4.207703|0.075491|0.074424|0.081302|0.079784|0.084852|0.061206|0.062399|0.055549|0.058502|0.071345|0.072395|0.049442|0.047648|0.049028|0.302572|0.500000|
|2.224310|2.672668|3.053736|5.172834|4.012595|4.526739|2.797256|3.274566|2.366824|1.999759|2.588111|0.055121|1.938548|2.269086|1.659406|38.624497|7.013211|8.904181|17.706064|8.946991|5.642411|4.960563|5.654175|4.136502|7.016991|4.521882|2.722749|2.335999|0.064139|2.003143|1.917008|2.024531|4.159474|2.760244|0.060164|0.057308|0.058983|0.070786|0.066930|0.053780|0.052059|0.051301|0.050590|0.062115|0.067392|0.044050|0.044528|0.045204|0.211745|0.142965|0.500000|
|1.741539|2.011436|2.216247|3.542627|2.742695|3.300123|2.106821|2.575144|1.909153|1.670527|2.166179|0.046122|1.592474|1.797371|1.423523|24.989945|4.091036|5.630158|8.907759|17.756360|8.959263|5.666001|4.964540|7.233583|13.541290|6.614805|3.860393|3.032810|0.081651|2.543605|2.368249|2.442521|5.174167|2.059673|0.047152|0.045786|0.046716|0.056806|0.054312|0.045821|0.043746|0.042486|0.041865|0.048864|0.052943|0.037864|0.038309|0.039286|0.111492|0.096680|0.215019|0.500000|
|1.741809|2.002707|2.210591|3.528421|2.719483|3.260085|2.086695|2.545094|1.918903|1.687222|2.105767|0.043808|1.527816|1.699542|1.395141|24.735255|4.102875|5.646968|4.962868|5.644276|8.882472|17.730111|8.962752|6.848552|8.637154|9.780325|4.765165|4.384398|0.127475|3.239947|3.016022|3.532071|8.324984|2.064017|0.045717|0.046281|0.047879|0.055219|0.057102|0.046664|0.045152|0.039930|0.041077|0.045870|0.048320|0.037766|0.036841|0.038772|0.097232|0.112365|0.107677|0.124304|0.500000|
|2.218574|2.643557|3.026119|5.102250|3.923697|4.411845|2.742888|3.206798|2.381893|2.026289|2.484089|0.051240|1.822500|2.077311|1.613467|37.538319|7.007967|8.910230|5.652148|4.960674|5.641642|8.937934|17.707594|4.074253|5.964861|5.253081|2.999487|2.819784|0.080707|2.300489|2.220007|2.533291|5.370063|2.758958|0.057110|0.058145|0.061195|0.067698|0.072263|0.055114|0.054410|0.046913|0.049142|0.056169|0.058449|0.043854|0.042231|0.044395|0.143917|0.214631|0.124129|0.107711|0.217198|0.500000|
|1.484707|1.670807|1.829753|2.839801|2.144309|2.620016|1.719544|2.129329|1.592919|1.427390|1.813950|0.037815|1.321627|1.453626|1.216704|18.471693|3.028573|3.907079|3.942993|4.937743|7.406996|7.224261|4.843603|9.381066|10.906806|26.064907|9.168804|7.399148|0.184047|4.747334|4.392471|5.193395|14.505310|1.749228|0.039530|0.039482|0.040902|0.045853|0.046578|0.039510|0.038280|0.034957|0.035563|0.039534|0.041454|0.032938|0.032435|0.033811|0.077101|0.082081|0.090985|0.122306|0.240699|0.118943|0.500000|
|1.278579|1.420501|1.517912|2.309464|1.769944|2.232965|1.478763|1.874825|1.418874|1.293047|1.663173|0.034961|1.200049|1.301504|1.127808|14.954453|2.280173|2.781617|2.996957|3.778829|4.678753|3.976936|3.091404|7.306707|13.448284|12.568484|17.632868|8.862585|0.217499|6.594782|4.761458|4.402870|10.201703|1.443114|0.034356|0.034354|0.034911|0.041263|0.040982|0.036172|0.034461|0.032045|0.032116|0.035207|0.037445|0.030347|0.030257|0.031577|0.059668|0.060352|0.073902|0.106845|0.117038|0.077272|0.181168|0.500000|
|1.269322|1.405365|1.517327|2.303174|1.733051|2.163480|1.443352|1.816826|1.357512|1.235711|1.594723|0.033381|1.161914|1.263884|1.081026|14.431640|2.277716|2.766875|2.975575|3.710817|4.522272|3.884004|3.059545|6.587658|11.015363|12.371257|17.516018|8.864735|0.174413|7.011441|6.057519|5.463374|12.502395|1.463613|0.034202|0.033895|0.034864|0.039215|0.039129|0.034308|0.033099|0.031066|0.031211|0.034470|0.036223|0.029199|0.029062|0.030093|0.060399|0.060928|0.073633|0.104629|0.113219|0.076632|0.206052|0.302201|0.500000|
|1.100671|1.200175|1.271779|1.892815|1.430965|1.828597|1.236203|1.584054|1.197299|1.110199|1.424956|0.029647|1.027264|1.097798|0.979665|11.597759|1.747913|2.010765|2.039936|2.333465|2.745800|2.679504|2.257778|3.330104|5.632373|5.699823|5.614948|8.786092|0.226870|17.566506|8.808795|6.760316|11.451086|1.227138|0.029505|0.029766|0.030381|0.034263|0.034741|0.031128|0.029974|0.027430|0.027807|0.029791|0.031162|0.026611|0.026254|0.027479|0.045839|0.047966|0.051508|0.063789|0.083016|0.060320|0.111785|0.148461|0.141718|0.500000|
|1.109180|1.212353|1.288767|1.923887|1.452850|1.849844|1.248087|1.595292|1.201062|1.110018|1.433522|0.029941|1.037008|1.112404|0.982927|11.829452|1.797325|2.089820|2.179934|2.554764|2.973277|2.759828|2.301744|3.797321|6.701950|6.416963|7.270992|8.681744|0.187048|17.576853|8.670064|5.747927|10.484077|1.244290|0.029876|0.029892|0.030516|0.034549|0.034635|0.031041|0.029849|0.027784|0.027963|0.030248|0.031745|0.026612|0.026435|0.027512|0.047604|0.048710|0.055291|0.071640|0.082770|0.060094|0.118713|0.200495|0.204443|0.302526|0.500000|
|1.053820|1.141396|1.217079|1.799143|1.338351|1.700989|1.160747|1.481689|1.106707|1.027365|1.325309|0.027471|0.964189|1.031051|0.912327|10.660595|1.638740|1.858623|1.882324|2.117345|2.429174|2.380845|2.058471|2.835432|4.763967|4.732792|4.348021|5.684898|0.130450|8.668491|17.585867|8.708362|10.356992|1.192048|0.028356|0.028368|0.029263|0.031484|0.031993|0.028606|0.027874|0.025809|0.026200|0.028200|0.029162|0.024874|0.024523|0.025450|0.043555|0.045394|0.048021|0.058043|0.072304|0.055312|0.098080|0.107262|0.127057|0.219174|0.193100|0.500000|
|1.119893|1.220064|1.310743|1.951672|1.448177|1.824470|1.239043|1.570931|1.168377|1.077052|1.392249|0.028929|1.016896|1.094792|0.953226|11.639739|1.821067|2.100869|2.164202|2.487877|2.872646|2.731917|2.316749|3.463018|5.793524|5.915604|5.721293|6.668061|0.136740|8.782709|17.557417|8.851488|12.315901|1.284586|0.030198|0.029995|0.031041|0.033359|0.033695|0.029884|0.029129|0.027236|0.027547|0.030003|0.031079|0.025928|0.025654|0.026518|0.048637|0.050058|0.054939|0.068784|0.081764|0.061022|0.121693|0.131820|0.190470|0.174234|0.218069|0.301401|0.500000|
|1.163071|1.266692|1.357190|2.019038|1.502640|1.897500|1.288448|1.634729|1.223638|1.129673|1.441977|0.029772|1.047576|1.124159|0.988602|12.055923|1.867801|2.130400|2.088604|2.323585|2.762751|2.864901|2.452906|3.116901|4.941377|5.445419|4.525200|6.674504|0.165813|6.816516|8.789060|17.516688|16.501746|1.325733|0.031039|0.031299|0.032426|0.034649|0.035728|0.031444|0.030743|0.027847|0.028549|0.030684|0.031637|0.027031|0.026414|0.027577|0.048772|0.052540|0.052279|0.061558|0.091545|0.067373|0.121899|0.106146|0.119776|0.186776|0.137579|0.217347|0.174016|0.500000|
|1.200986|1.310061|1.417981|2.115274|1.556771|1.945264|1.321907|1.664066|1.233859|1.133163|1.452239|0.029987|1.063128|1.147615|0.991852|12.468480|1.983358|2.275296|2.248087|2.510113|2.967192|3.033467|2.597367|3.325775|5.209228|5.810934|4.694928|5.953893|0.134660|5.731544|8.665403|17.611348|16.708797|1.397548|0.032157|0.032101|0.033549|0.034936|0.035890|0.031346|0.030831|0.028302|0.028959|0.031498|0.032326|0.027117|0.026563|0.027535|0.052309|0.055834|0.056251|0.066596|0.094635|0.070446|0.135298|0.105140|0.135495|0.136855|0.127085|0.193652|0.218397|0.300742|0.500000|
|6.210882|6.543393|8.893558|8.489109|4.542716|5.520743|4.570182|4.901021|2.965004|2.539361|3.229843|0.062891|2.680744|3.199684|2.058334|24.009915|3.476118|2.745603|2.420123|2.072310|1.968234|2.131661|2.516726|1.705116|2.843892|2.209479|1.446899|1.387108|0.038739|1.252175|1.248164|1.348053|2.584919|17.540520|0.150800|0.132805|0.216350|0.076105|0.084462|0.063001|0.072504|0.067932|0.076730|0.097748|0.081509|0.058235|0.054264|0.053111|0.101135|0.107660|0.068760|0.053082|0.055557|0.074106|0.047060|0.038709|0.039285|0.033487|0.033714|0.032609|0.034915|0.036489|0.038328|0.500000|
|4.710702|5.596450|8.966272|10.540573|5.052342|5.598739|4.269533|4.485897|2.779361|2.344394|3.024556|0.060373|2.482562|3.016770|1.919157|27.417437|4.325633|3.278913|2.899257|2.413626|2.239572|2.401252|2.878146|1.908724|3.178294|2.442316|1.584004|1.497741|0.041519|1.344495|1.341895|1.447448|2.793952|17.643917|0.124764|0.104467|0.139381|0.074256|0.078334|0.058963|0.064979|0.064020|0.068749|0.091423|0.080483|0.053259|0.051109|0.049926|0.135637|0.132397|0.083993|0.061604|0.061263|0.082739|0.052034|0.042236|0.043243|0.035658|0.036302|0.034843|0.037813|0.038795|0.041294|0.301112|0.500000|
|6.677596|6.807700|8.846372|8.119430|4.414225|5.481557|4.642936|5.021426|2.945901|2.526875|3.344031|0.065885|2.868681|3.519514|2.114909|23.208254|3.318094|2.641574|2.416741|2.059920|1.912074|2.017670|2.349948|1.663988|2.812058|2.130692|1.401908|1.329943|0.036985|1.206404|1.199657|1.281719|2.456399|17.571268|0.193370|0.134567|0.199864|0.077248|0.080369|0.062218|0.070747|0.074315|0.080536|0.113354|0.091103|0.059111|0.056739|0.053973|0.101575|0.096705|0.070809|0.053577|0.051999|0.067037|0.044922|0.037730|0.038282|0.032169|0.032728|0.031344|0.033750|0.034507|0.036378|0.302135|0.299861|0.500000|
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