Version2.1
2021-01-15T06:49:54Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
02-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(cc1Cl)S(=O)(=O)Nc2cc(ccc2N3CC[NH2+]CC3)C(=O)NC[C@H]4CCCO4 C33033739
RHF
6-31G(d)
(6D,7F)
Cc1ccc(cc1Cl)S(=O)(=O)Nc2cc(ccc2N3CC[NH2+]CC3)C(=O)NC[C@H]4CCCO4
C01[X(C23H30Cl1N4O4S1)]
183
C1
563
O=C(c1ccc(c(c1)NS(=O)(=O)c1ccc(c(c1)Cl)C)N1CC[NH2+]CC1)NC[C@H]1CCCO1
O=C(c1ccc(c(c1)NS(=O)(=O)c1ccc(c(c1)Cl)C)N1CC[NH2+]CC1)NC[C@H]1CCCO1
Cc1ccc(cc1Cl)[S](=O)(=O)Nc2cc(ccc2N3CC[NH2+]CC3)C(=O)NC[C@H]4CCCO4
InChIKey=QVSKSLQAVBCQGF-GOSISDBHSA-O
InChI=1S/C25H29N5O3/c31-23(27-14-16-30-15-4-11-28-30)20-17-29(18-25(20)9-12-26-13-10-25)24(32)22-8-7-21(33-22)19-5-2-1-3-6-19/h1-8,11,15,20,26H,9-10,12-14,16-18H2,(H,27,31)/p+1/t20-/m1/s1
InChI=1/C23H29ClN4O4S/c1-16-4-6-19(14-20(16)24)33(30,31)27-21-13-17(23(29)26-15-18-3-2-12-32-18)5-7-22(21)28-10-8-25-9-11-28/h4-7,13-14,18,25,27H,2-3,8-12,15H2,1H3,(H,26,29)/p+1/t18-/m1/s1/fC23H30ClN4O4S/h25-26H/q+1
Cc1ccc(cc1Cl)S(=O)(=O)Nc2cc(ccc2N3CC[NH2+]CC3)C(=O)NC[C@H]4CCCO4
C01[X(C23H30Cl1N4O4S1)]
183
C01
563
O=C(c1ccc(c(c1)NS(=O)(=O)c1ccc(c(c1)Cl)C)N1CC[NH2+]CC1)NC[C@H]1CCCO1
O=C([C]1[CH][CH][C]([C]([CH]1)N[S]([O])([O])[C]1[CH][CH][C]([C]([CH]1)Cl)C)N1CC[NH2]CC1)NC[C@H]1CCCO1
C[C]1[CH][CH][C]([CH][C]1Cl)[S]([O])([O])N[C]2[CH][C]([CH][CH][C]2N3CC[NH2]CC3)C(=O)NC[C@H]4CCCO4
InChIKey=MJYGUPJFMYYDNL-GOSISDBHSA-N
InChI=1S/C23H30ClN4O4S/c1-16-4-6-19(14-20(16)24)33(30,31)27-21-13-17(23(29)26-15-18-3-2-12-32-18)5-7-22(21)28-10-8-25-9-11-28/h4-7,13-14,18,27H,2-3,8-12,15,25H2,1H3,(H,26,29)/t18-/m1/s1
InChI=1/C23H30ClN4O4S/c1-16-4-6-19(14-20(16)24)33(30,31)27-21-13-17(23(29)26-15-18-3-2-12-32-18)5-7-22(21)28-10-8-25-9-11-28/h4-7,13-14,18,27H,2-3,8-12,15,25H2,1H3,(H,26,29)/t18-/m1/s1/f/h26H
3818.7183085249
-2262.4173064
1-A
24487.6498
130
433
563
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11.55413
-4.5965 -15.1337 -1.8223
15.9210
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-125.2296 -80.8152 -205.6407 41.4456 -4.5120 -4.9790
|XX|YY|ZZ|XY|XZ|YZ|
11.9989 56.4133 -68.4122 41.4456 -4.5120 -4.9790
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391.7310 -480.7177 -8.5189 -317.8280 -58.4819 -40.1668 -26.2856 -37.6184 -74.0055 -13.3820
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493.16763
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
6.0598 14.0632 19.0386 29.4635 36.5035 42.6331 46.6487 59.5434 68.4414 70.6794 78.2610 87.8321 105.8960 141.2564 147.5791 155.8737 164.2701 179.1717 197.0067 200.4603 227.1193 234.7778 242.3877 255.0069 269.1865 281.7855 287.7407 298.5217 309.6405 323.7925 342.8124 351.8361 390.0318 400.2178 421.7767 432.7006 456.5318 476.8463 490.5107 492.1128 507.3924 508.8933 532.4814 542.3049 559.3971 571.4473 579.8906 599.8860 613.3146 645.0796 651.3076 660.9837 703.7014 716.0099 752.9751 754.1131 776.2692 781.3383 794.9234 823.4207 848.0754 857.0717 861.0956 908.4068 909.7607 925.7598 932.5984 936.9186 945.2249 949.2653 962.4990 966.7943 978.2240 996.0540 1008.0449 1044.0555 1044.3991 1055.4637 1059.7738 1084.3768 1092.5829 1102.2541 1108.1080 1118.7179 1124.0940 1129.0642 1139.7770 1142.0957 1144.5293 1166.2670 1173.1654 1196.4208 1203.2322 1228.0274 1234.1855 1239.5404 1248.5728 1264.9614 1269.4182 1277.3899 1287.4493 1292.7768 1308.2630 1312.2208 1318.1069 1330.6693 1335.3512 1343.9637 1374.1544 1383.4170 1392.8271 1394.7823 1405.6210 1415.2320 1427.6922 1432.6662 1442.8747 1454.0635 1462.7327 1470.2852 1486.1090 1498.5857 1499.9370 1511.7339 1534.1458 1539.4996 1548.6043 1553.5454 1569.6730 1570.4583 1575.4829 1587.1545 1594.2311 1609.5119 1626.5292 1631.7552 1631.7671 1636.7845 1639.7134 1645.5202 1649.8194 1653.1049 1653.2187 1653.9780 1683.1237 1688.2527 1728.3748 1752.9278 1770.9101 1791.7179 1820.6930 1825.8430 1931.2482 3131.4066 3138.4573 3205.3553 3212.6379 3224.4038 3226.7862 3230.6331 3241.6684 3274.9355 3283.9177 3287.1738 3287.7450 3288.2206 3295.3147 3309.2163 3312.6519 3327.7592 3332.9985 3368.5420 3370.9989 3376.7931 3387.2468 3396.8659 3407.4469 3408.8811 3427.0824 3669.9559 3735.7270 3821.0438 3904.5962
5.0100 7.0105 5.8536 4.8851 5.2786 4.3219 4.5063 4.4073 4.4106 4.2954 3.7778 5.3732 5.0448 4.3235 3.4645 8.6113 1.0864 4.3627 4.5840 4.1402 3.4206 2.8103 3.2344 4.2823 4.2672 2.3292 4.9349 2.5247 6.0715 1.8447 4.2015 3.8885 3.4362 5.6331 4.1525 2.6526 3.8763 6.0445 3.2788 3.1746 3.1851 3.1815 4.3818 3.8369 2.2932 3.1022 2.2781 2.9578 6.3980 2.1165 2.7228 5.0744 5.7317 4.0310 7.1196 4.2885 4.1618 4.4341 3.8588 4.1982 3.6164 4.0438 3.3790 1.9081 2.8182 4.6265 1.6284 1.6301 1.5487 1.5595 4.0363 1.9976 2.0085 2.4601 3.0829 2.0796 1.6023 2.1030 1.5870 1.8863 1.3802 1.3491 1.5656 1.7140 2.5221 2.0348 2.2985 2.0776 2.2508 3.1669 1.5505 2.5626 4.6516 3.0820 2.6869 2.3931 3.4737 6.0284 2.6001 2.2345 2.1464 1.3278 1.5975 1.8173 1.3430 2.8918 1.3557 2.4180 1.5676 1.2017 1.4314 1.5182 1.9043 1.6835 2.1220 2.7692 1.1522 1.3267 1.2430 1.4410 1.3410 1.4353 1.4548 1.2800 1.8983 2.8102 1.4020 1.3577 1.2291 1.2238 1.5606 1.4223 1.6276 2.0911 1.0432 1.0986 1.1397 1.0990 1.0965 1.1014 1.0900 1.1063 1.0914 2.2256 1.1392 2.4527 2.2484 6.0068 6.6559 5.5655 5.5522 1.0854 10.2893 1.0750 1.0743 1.0714 1.0748 1.0367 1.0761 1.0678 1.0711 1.1024 1.0642 1.0979 1.1026 1.0654 1.1046 1.1042 1.0909 1.0954 1.0914 1.1102 1.0907 1.1082 1.0909 1.0948 1.0931 1.0958 1.0936 1.0560 1.0958 1.0772 1.0781
0.0001 0.0008 0.0013 0.0025 0.0041 0.0046 0.0058 0.0092 0.0122 0.0126 0.0136 0.0244 0.0333 0.0508 0.0445 0.1233 0.0173 0.0825 0.1048 0.0980 0.1040 0.0913 0.1120 0.1641 0.1822 0.1090 0.2407 0.1326 0.3430 0.1139 0.2909 0.2836 0.3080 0.5316 0.4352 0.2926 0.4760 0.8098 0.4648 0.4530 0.4831 0.4854 0.7320 0.6648 0.4228 0.5969 0.4514 0.6271 1.4179 0.5189 0.6805 1.3062 1.6723 1.2176 2.3783 1.4369 1.4776 1.5949 1.4367 1.6771 1.5325 1.7502 1.4762 0.9277 1.3743 2.3362 0.8345 0.8431 0.8153 0.8279 2.2031 1.1001 1.1324 1.4380 1.8457 1.3356 1.0297 1.3803 1.0502 1.3068 0.9707 0.9657 1.1326 1.2638 1.8776 1.5283 1.7593 1.5967 1.7372 2.5380 1.2573 2.1612 3.9678 2.7384 2.4113 2.1664 3.1906 5.6834 2.4686 2.1482 2.0962 1.3075 1.6109 1.8438 1.3747 3.0169 1.4243 2.5733 1.7441 1.3551 1.6361 1.7402 2.2168 1.9867 2.5483 3.3489 1.4133 1.6526 1.5669 1.8353 1.7450 1.8991 1.9284 1.7234 2.6324 3.9241 1.9810 1.9307 1.7842 1.7784 2.2823 2.1110 2.4372 3.1916 1.6260 1.7235 1.7879 1.7348 1.7369 1.7571 1.7480 1.7813 1.7575 3.5872 1.9014 4.1188 3.9573 10.8749 12.2985 10.5267 10.8440 2.1320 22.6106 6.2106 6.2349 6.4855 6.5360 6.3502 6.6016 6.5665 6.6318 6.9665 6.7617 6.9898 7.0218 6.7870 7.0674 7.1242 7.0535 7.1468 7.1432 7.4224 7.3024 7.4454 7.3743 7.4431 7.4778 7.5026 7.5673 8.3800 9.0104 9.2668 9.6842
0.2977 0.7794 1.0426 0.6192 7.3022 1.6186 5.1271 6.3070 0.7960 6.6026 1.2657 10.5065 3.4069 4.3209 0.1866 0.6170 0.2376 4.2369 0.8537 6.8366 3.2077 3.3053 3.9866 0.2551 4.3668 0.5053 22.6149 0.4182 10.9362 80.5371 3.2144 14.5481 6.8053 20.1276 3.1973 20.1530 5.3585 2.3957 5.8463 3.1927 5.6510 2.6902 8.5284 4.8902 18.0846 84.5121 26.3835 15.0601 87.4387 18.9342 57.7322 50.1288 14.8497 3.1003 129.5866 8.8990 14.2472 78.7527 13.4147 6.9009 5.8422 28.9290 38.9895 5.9481 1.3177 18.7901 36.8884 10.9007 11.3671 4.6246 106.3979 26.1604 7.6640 7.2503 25.4984 18.9391 10.3223 49.0821 7.3481 4.9575 0.8190 0.3129 3.3352 15.7406 4.4123 11.7682 24.2441 9.3884 25.8889 23.4712 3.4568 32.4627 96.9365 1.1988 34.0504 8.5196 185.6775 266.3159 73.5774 25.1239 15.0334 11.6953 37.5987 5.8377 3.1128 2.9992 20.3410 72.7406 3.0034 6.6092 20.2346 47.8610 92.0335 70.5242 277.0331 43.7390 23.4224 4.4499 15.3785 1.4454 9.7700 2.6293 12.6427 9.3351 12.5402 56.9376 22.1222 13.8334 47.4781 0.1020 12.6501 21.2215 24.7469 211.5029 7.6738 7.3100 7.1966 4.8639 0.9424 23.7531 20.4332 4.5115 7.8704 31.7308 29.5399 256.5686 503.9456 5.4481 16.2985 19.4404 40.1201 91.9927 320.9822 18.6664 114.3694 70.7535 10.9063 11.6500 44.9484 54.0032 40.3641 19.8220 19.4983 40.7576 8.1375 14.7358 67.0080 15.0657 3.6457 6.7329 0.7509 4.2358 12.4711 1.8245 5.0300 8.9697 3.1064 0.6610 3.0573 74.0593 76.0633 55.6213 55.1825
0.2081 1.6199 2.9819 0.2382 0.7982 0.8565 0.3861 0.7627 0.7148 0.2282 0.8773 0.4035 1.3560 0.2762 1.8089 0.6483 0.3284 1.3434 2.3512 2.4359 0.8781 0.2884 0.4460 1.0351 1.0028 1.0573 1.1670 0.2164 5.2579 8.5779 2.3958 1.8171 1.8451 1.1059 1.3694 0.9815 0.3549 4.4156 0.3439 0.3067 0.3424 2.4980 0.7770 1.4009 1.1144 1.0865 3.1292 5.2076 1.1607 1.2544 0.8592 1.3354 2.7499 2.7279 2.2731 1.8197 14.6417 10.6157 16.8932 2.9589 3.7608 3.8855 4.2055 3.6433 6.6497 8.5818 1.6503 0.8046 1.1838 3.8743 12.6511 2.2057 0.2771 10.1463 2.5555 3.1113 2.5285 17.7459 2.5917 7.1540 1.2169 0.3993 0.8743 0.6480 7.0624 14.9961 4.7776 2.7072 3.0557 7.3498 0.1369 4.9672 4.7930 11.8840 2.8824 6.8456 3.0288 19.0882 2.1268 6.0097 4.5251 5.0354 4.6636 0.7518 3.9008 8.2467 7.2535 4.9437 6.4546 11.9318 21.6177 8.7029 14.9292 2.4518 11.2029 8.6824 5.0987 6.3551 7.3757 2.6761 2.5937 7.8250 14.8404 4.5216 7.8190 0.3414 7.3163 2.2121 1.6667 17.9176 4.7497 1.0168 3.1161 41.3384 18.0509 22.6339 4.8044 14.1971 2.4600 4.0567 11.0594 11.0355 12.8975 0.4265 9.7768 3.9244 1.4051 8.7864 14.1317 77.0417 119.1705 2.7307 22.6797 19.0321 148.4440 83.3004 120.7633 171.0195 17.6660 74.7937 122.9170 75.6932 135.8099 119.8874 88.2330 134.2279 85.9921 60.4701 47.0221 33.7884 44.1918 40.7445 53.3107 51.0215 64.0703 117.9222 36.7501 86.6163 39.0266 82.9915 54.1843 37.7652 29.3579
0.7317 0.7415 0.7499 0.6470 0.7495 0.7259 0.7451 0.7410 0.7224 0.7473 0.7208 0.7286 0.6870 0.6811 0.7010 0.4293 0.7165 0.7443 0.5935 0.1310 0.6606 0.6735 0.4571 0.7461 0.6938 0.7468 0.6661 0.4667 0.2647 0.3000 0.6740 0.7041 0.4179 0.4116 0.3162 0.2580 0.6980 0.3577 0.5537 0.3567 0.4752 0.6940 0.6301 0.6679 0.7494 0.5510 0.4018 0.1409 0.4717 0.7248 0.2067 0.7323 0.5261 0.6061 0.7309 0.6826 0.0874 0.1409 0.0369 0.4231 0.2324 0.7160 0.2732 0.3836 0.1812 0.0871 0.4030 0.7489 0.7192 0.3392 0.2575 0.4229 0.3328 0.0974 0.3894 0.0453 0.1347 0.2018 0.5304 0.7167 0.6341 0.7454 0.7498 0.7451 0.3134 0.6361 0.7485 0.4572 0.2249 0.3805 0.3719 0.1818 0.5718 0.6626 0.7399 0.2415 0.5260 0.0949 0.5322 0.2300 0.5078 0.5723 0.5315 0.7423 0.4632 0.1690 0.7495 0.3813 0.6196 0.6497 0.1450 0.6653 0.2229 0.3210 0.2145 0.2804 0.7472 0.5269 0.7489 0.7468 0.3027 0.5678 0.3211 0.7380 0.3859 0.4408 0.4699 0.3892 0.7387 0.4726 0.6491 0.7457 0.4305 0.1789 0.7476 0.7440 0.7476 0.7428 0.7287 0.7500 0.7103 0.7455 0.6718 0.6680 0.5805 0.4054 0.6932 0.5204 0.3527 0.5621 0.6158 0.7452 0.1578 0.5295 0.2152 0.3232 0.2265 0.0400 0.5041 0.2287 0.1239 0.4444 0.2035 0.2568 0.7469 0.1940 0.7364 0.7445 0.2726 0.3761 0.2790 0.7385 0.5125 0.7061 0.4663 0.1949 0.3010 0.1438 0.2474 0.1232 0.6880 0.2113 0.1231
0.8451 0.8516 0.8571 0.7857 0.8568 0.8412 0.8539 0.8512 0.8389 0.8554 0.8377 0.8430 0.8145 0.8103 0.8242 0.6007 0.8348 0.8534 0.7449 0.2317 0.7956 0.8049 0.6274 0.8546 0.8192 0.8550 0.7996 0.6364 0.4185 0.4615 0.8053 0.8264 0.5895 0.5832 0.4805 0.4102 0.8221 0.5270 0.7128 0.5259 0.6443 0.8193 0.7731 0.8009 0.8567 0.7105 0.5732 0.2470 0.6410 0.8404 0.3425 0.8454 0.6895 0.7547 0.8445 0.8114 0.1607 0.2470 0.0711 0.5946 0.3772 0.8345 0.4292 0.5545 0.3068 0.1602 0.5745 0.8564 0.8366 0.5066 0.4096 0.5944 0.4994 0.1774 0.5605 0.0866 0.2374 0.3358 0.6932 0.8350 0.7761 0.8541 0.8570 0.8540 0.4772 0.7775 0.8562 0.6275 0.3672 0.5512 0.5422 0.3076 0.7276 0.7971 0.8505 0.3890 0.6894 0.1734 0.6947 0.3740 0.6735 0.7280 0.6941 0.8521 0.6332 0.2891 0.8568 0.5521 0.7651 0.7876 0.2532 0.7990 0.3645 0.4860 0.3532 0.4380 0.8553 0.6902 0.8564 0.8550 0.4647 0.7243 0.4861 0.8492 0.5569 0.6119 0.6393 0.5603 0.8497 0.6419 0.7872 0.8543 0.6019 0.3035 0.8556 0.8532 0.8556 0.8524 0.8430 0.8571 0.8306 0.8542 0.8037 0.8010 0.7346 0.5769 0.8188 0.6846 0.5215 0.7197 0.7622 0.8540 0.2726 0.6924 0.3542 0.4885 0.3693 0.0770 0.6703 0.3723 0.2205 0.6153 0.3382 0.4087 0.8551 0.3250 0.8482 0.8536 0.4284 0.5466 0.4362 0.8496 0.6777 0.8277 0.6360 0.3262 0.4628 0.2514 0.3966 0.2194 0.8152 0.3489 0.2192
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
6 6 6 6 6 6 6 17 16 8 8 7 6 6 6 6 6 6 7 6 6 7 1 1 6 6 6 8 7 6 6 1 6 6 6 8 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 34.96885 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 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
13354.9100 32558.1760 43047.7377
0.99980 0.01991 -0.00036 -0.01991 0.99979 -0.00501 0.00026 0.00502 0.99999
1
0.00649 0.00266 0.00201
0.13514 0.05543 0.04192
8.72 20.23 27.39 42.39 52.52 61.34 67.12 85.67 98.47 101.69 112.60 126.37 152.36 203.24 212.33 224.27 236.35 257.79 283.45 288.42 326.77 337.79 348.74 366.90 387.30 405.43 413.99 429.51 445.50 465.87 493.23 506.21 561.17 575.82 606.84 622.56 656.85 686.08 705.74 708.04 730.02 732.18 766.12 780.26 804.85 822.19 834.33 863.10 882.42 928.13 937.09 951.01 1012.47 1030.18 1083.36 1085.00 1116.88 1124.17 1143.72 1184.72 1220.19 1233.14 1238.92 1306.99 1308.94 1331.96 1341.80 1348.02 1359.97 1365.78 1384.82 1391.00 1407.45 1433.10 1450.35 1502.16 1502.66 1518.58 1524.78 1560.18 1571.98 1585.90 1594.32 1609.59 1617.32 1624.47 1639.88 1643.22 1646.72 1678.00 1687.92 1721.38 1731.18 1766.86 1775.72 1783.42 1796.42 1820.00 1826.41 1837.88 1852.35 1860.02 1882.30 1887.99 1896.46 1914.54 1921.27 1933.66 1977.10 1990.43 2003.97 2006.78 2022.38 2036.20 2054.13 2061.29 2075.97 2092.07 2104.55 2115.41 2138.18 2156.13 2158.07 2175.05 2207.29 2215.00 2228.10 2235.21 2258.41 2259.54 2266.77 2283.56 2293.74 2315.73 2340.21 2347.73 2347.75 2354.97 2359.18 2367.54 2373.72 2378.45 2378.61 2379.71 2421.64 2429.02 2486.75 2522.07 2547.94 2577.88 2619.57 2626.98 2778.64 4505.40 4515.54 4611.79 4622.27 4639.20 4642.63 4648.16 4664.04 4711.90 4724.83 4729.51 4730.33 4731.02 4741.22 4761.22 4766.17 4787.90 4795.44 4846.58 4850.12 4858.45 4873.49 4887.33 4902.56 4904.62 4930.81 5280.25 5374.88 5497.63 5617.84
0.563512
0.593228
0.594172
0.496964
-2261.853795
-2261.824078
-2261.823134
-2261.920343
3.260406D-04
MUNgauss
RevisionA2.0
retrievium
15-Jan-2021
DUDE Cc1ccc(cc1Cl)S(=O)(=O)Nc2cc(ccc2N3CC[NH2+]CC3)C(=O)NC[C@H]4CCCO4 C33033739
RHF
6-31G(d)
(6D,10F)
C1
493.167630
|X|Y|Z|
129.871763 81.615879 30.978237
68.989347
28
|36.858105|
|12.639613|36.858105|
|7.559867|13.664180|36.858105|
|5.012571|7.856508|13.806841|36.858105|
|4.439072|6.841827|7.999175|13.732695|36.858105|
|4.995100|7.852984|6.882428|7.891468|13.761629|36.858105|
|7.510138|13.674608|7.993527|6.883559|8.000949|13.782120|36.858105|
|6.192060|6.996851|4.763027|4.227017|4.799320|7.108705|10.950672|448.794386|
|3.147123|4.190422|4.757539|6.991087|10.812709|6.993048|4.756076|28.370212|388.023441|
|2.868379|3.683373|3.840854|4.950594|7.352800|6.548402|4.446511|28.857539|94.235244|73.516695|
|2.852527|3.653933|4.354209|6.303159|7.268431|4.991104|3.846638|23.654925|94.595012|13.737834|73.516695|
|2.869274|3.669161|4.135605|5.606061|7.070449|5.349241|4.029886|25.230840|81.880187|13.492519|13.588990|53.358707|
|2.506840|3.074024|3.541637|4.598982|4.997106|3.916034|3.203436|20.732619|49.986644|9.210065|11.787841|18.246809|36.858105|
|2.510960|3.013721|3.526213|4.376001|4.342253|3.491642|3.017214|19.627636|36.182978|6.954136|8.810271|10.688970|13.809997|36.858105|
|2.170891|2.518387|2.909940|3.446178|3.346259|2.793733|2.488680|16.694546|27.336086|5.584035|7.069754|6.997987|7.909779|13.704647|36.858105|
|1.937889|2.231474|2.540312|3.001206|2.985268|2.523840|2.233991|15.240273|25.493378|5.395477|6.855997|6.186630|6.874813|7.962887|13.756398|36.858105|
|1.935671|2.255443|2.545592|3.070219|3.175824|2.671877|2.306790|15.743055|29.206097|6.275207|8.018220|7.018261|7.956908|6.908087|7.929736|13.730578|36.858105|
|2.161685|2.585131|2.920626|3.660505|3.971885|3.252511|2.702482|18.098744|40.604657|8.409164|10.806955|10.637249|13.638971|7.919464|6.822144|7.905326|13.775951|36.858105|
|2.088188|2.497782|2.753298|3.426141|3.905690|3.289526|2.681121|18.254469|42.812716|10.020919|11.300952|9.332507|7.868468|5.161862|4.520095|5.108704|7.735736|13.389184|53.358707|
|1.930900|2.273804|2.426683|2.910684|3.365601|3.012994|2.483735|17.520549|34.024168|9.010768|8.081180|7.573745|5.789216|4.223151|3.787031|4.211036|5.787042|7.796213|17.950156|36.858105|
|1.929698|2.270273|2.368909|2.807587|3.341088|3.107647|2.537857|18.269611|33.317782|10.188747|7.677003|6.459522|4.394730|3.363949|2.991070|3.200109|4.058636|5.157809|10.741973|12.522086|36.858105|
|1.830165|2.135524|2.246217|2.649789|3.071932|2.828177|2.349665|16.913030|29.923859|8.846027|7.589582|5.334099|3.759015|2.969108|2.715448|2.960926|3.751732|4.510419|9.254234|7.710041|12.619783|53.358707|
|1.675965|1.929840|2.030740|2.362599|2.672961|2.471303|2.097060|15.243036|25.014759|7.049216|6.449140|4.634411|3.397613|2.761234|2.598144|2.893299|3.662649|4.159225|8.054258|6.959377|9.178203|25.684262|0.500000|
|1.812316|2.103713|2.181382|2.538263|2.959069|2.795973|2.335535|17.086742|27.725452|8.558584|6.901745|4.767118|3.263419|2.642645|2.410914|2.578458|3.150742|3.721492|7.006394|5.695861|9.187659|25.697859|0.328119|0.500000|
|1.952917|2.304045|2.487744|3.007436|3.432209|3.016800|2.492118|17.401540|34.842387|9.491695|9.968911|5.816115|4.197337|3.263420|2.976680|3.266539|4.214209|5.152636|10.764002|6.570245|7.547583|17.169004|0.255024|0.255013|36.858105|
|1.951568|2.304034|2.546268|3.120356|3.449594|2.929921|2.440176|16.767943|35.501626|8.522393|10.691369|6.610752|5.364265|4.031208|3.755262|4.355322|6.237148|7.759504|17.965581|7.880862|6.564495|10.496321|0.193595|0.158208|12.529509|36.858105|
|2.109648|2.382428|2.736534|3.086160|2.901715|2.492696|2.301769|15.656623|22.057752|4.621728|5.627933|5.304757|5.071765|7.723052|12.608386|7.433442|4.985440|4.429616|4.532077|2.934215|2.431836|3.042598|0.059873|0.056294|2.414573|2.903030|36.858105|
|2.252683|2.526014|2.879084|3.167797|2.955565|2.579244|2.420966|16.492613|21.520714|4.531178|5.301347|5.189853|4.617213|6.912931|8.108051|5.288626|4.023215|3.840966|4.090538|2.710808|2.298581|2.847415|0.055662|0.053285|2.231418|2.604784|15.825746|73.516695|
|1.885450|2.091504|2.384638|2.642042|2.475222|2.154282|2.011575|13.891070|18.784665|4.022859|4.914258|4.283919|3.956588|5.233803|7.842668|6.505711|4.425457|3.739162|3.988063|2.603157|2.185100|2.795219|0.055747|0.051901|2.222713|2.663047|14.204885|15.074566|53.358707|
|1.774828|1.926247|2.168985|2.330339|2.168138|1.926513|1.835788|12.865884|15.975374|3.483073|4.135565|3.541285|3.091768|3.885754|5.003225|4.364144|3.314719|2.917286|3.264636|2.180945|1.879248|2.418191|0.048375|0.045468|1.903303|2.216071|7.747463|12.009571|17.885388|36.858105|
|1.691958|1.819907|2.057519|2.192334|2.016565|1.791838|1.719367|12.073651|14.767956|3.230816|3.903077|3.158322|2.709554|3.256728|4.011270|3.715283|2.954540|2.609074|2.990482|1.982461|1.734510|2.275066|0.045644|0.042996|1.809106|2.089987|5.304221|8.325504|10.659079|12.522616|36.858105|
|1.816056|1.954940|2.241612|2.382311|2.149535|1.893080|1.824189|12.681407|15.543566|3.360336|4.147339|3.282430|2.798125|3.374069|4.044267|3.656159|2.950123|2.655016|3.044032|1.991149|1.753441|2.310203|0.046047|0.043760|1.856670|2.137936|5.238838|8.370181|9.549818|8.918364|17.556303|0.500000|
|1.544650|1.633906|1.817804|1.900443|1.757828|1.589827|1.543361|11.007291|12.717481|2.829491|3.324940|2.683525|2.238608|2.615231|3.072309|2.890060|2.402087|2.162867|2.545704|1.718754|1.526810|2.007391|0.040411|0.038252|1.578987|1.790193|3.860552|6.495449|6.799431|7.441350|12.375858|0.242215|36.858105|
|1.397175|1.480107|1.633508|1.718540|1.612482|1.464736|1.413353|10.158701|11.845927|2.666825|3.110129|2.488558|2.079931|2.372278|2.802002|2.760967|2.325759|2.061468|2.452965|1.669449|1.482339|1.961253|0.039836|0.037335|1.535859|1.743087|3.345795|5.478862|5.871986|5.663087|7.914290|0.162835|12.431478|36.858105|
|1.429064|1.528422|1.701881|1.814243|1.701232|1.528769|1.462189|10.428797|12.676593|2.838219|3.387635|2.649050|2.246556|2.543178|3.060973|3.118259|2.612150|2.267088|2.684532|1.801797|1.589817|2.123315|0.043240|0.040210|1.681947|1.932431|3.538097|5.534906|6.391888|5.505674|8.180568|0.176871|8.053886|12.512463|36.858105|
|1.583072|1.712559|1.930539|2.083632|1.941918|1.721686|1.635244|11.515780|14.555523|3.206848|3.907795|3.089792|2.683328|3.128064|3.931077|3.944249|3.144822|2.684452|3.090732|2.042096|1.776156|2.355371|0.047681|0.044294|1.880974|2.197640|4.733478|7.031784|9.534885|8.016082|13.442563|0.259549|8.046843|8.195475|13.504937|73.516695|
|17.574239|8.873173|5.893933|4.299191|3.978075|4.579379|6.679184|51.074560|20.761654|4.868186|4.753062|3.550203|2.284487|2.255193|1.971753|1.788293|1.802558|2.008415|2.682633|1.833572|1.857881|2.422023|0.045281|0.049400|1.893379|1.864763|1.905505|3.575268|2.343256|1.623366|1.558472|0.046297|1.430513|1.304403|1.336925|2.614277|0.500000|
|17.574492|8.871113|5.883173|4.294034|3.976734|4.577951|6.682237|51.111529|20.773702|4.805640|4.638784|3.752961|2.413202|2.438123|2.113171|1.879096|1.867351|2.077227|2.722618|1.875521|1.869990|2.388185|0.044804|0.048234|1.846705|1.851586|2.072848|3.983628|2.514272|1.750293|1.654625|0.048992|1.519739|1.373864|1.394340|2.739777|0.302808|0.500000|
|17.609939|8.891659|7.318140|4.784274|3.990671|4.170185|5.567396|36.832376|20.827459|4.661937|4.870930|3.684139|2.429437|2.478896|2.172621|1.932523|1.908302|2.102664|2.733224|1.842402|1.821602|2.369117|0.044554|0.047641|1.871869|1.890655|2.142659|4.074222|2.626162|1.831493|1.761555|0.052972|1.611846|1.447719|1.478592|2.910633|0.301110|0.301108|0.500000|
|7.047397|8.934637|17.735951|8.977468|5.679498|4.958381|5.673683|31.510381|27.949874|5.726818|6.771364|4.842281|3.214419|3.310025|2.820705|2.457192|2.416482|2.697442|3.417870|2.212195|2.139314|2.790877|0.052096|0.055193|2.276991|2.355947|2.727370|5.117200|3.281828|2.224598|2.139048|0.065572|1.896230|1.688156|1.754929|3.534308|0.153340|0.152825|0.226787|0.500000|
|4.091786|5.609958|8.917657|17.746185|8.888452|5.625464|4.959884|27.406730|47.298029|8.087311|12.570839|7.633194|5.038565|4.906850|3.893853|3.370247|3.411501|4.016250|4.946913|2.982391|2.803554|3.655358|0.067038|0.070447|3.128278|3.357564|3.443551|6.133621|4.016990|2.561418|2.429456|0.074300|2.069848|1.864190|1.991666|4.117275|0.099671|0.099435|0.113886|0.216000|0.500000|
|4.078560|5.613225|4.961452|5.625063|8.896392|17.773450|8.922208|54.526841|47.248996|13.458924|8.236260|7.036556|3.746649|3.254885|2.636775|2.428354|2.614719|3.204756|4.571514|3.183834|3.407641|4.141144|0.073045|0.084786|3.144417|2.971096|2.334568|4.264540|2.762389|1.815106|1.684070|0.048958|1.501139|1.395313|1.455721|2.899001|0.107971|0.107812|0.095937|0.107694|0.123805|0.500000|
|3.078544|3.956585|4.334025|5.612568|7.081465|5.785123|4.410975|27.562804|60.200795|11.466846|10.219880|25.947865|9.216811|7.242905|4.777035|4.049482|4.320981|5.852670|7.045215|4.638509|4.101434|4.592140|0.082767|0.085845|3.543716|3.892365|3.845522|7.020938|4.169333|2.580837|2.275443|0.065555|1.951919|1.796176|1.884755|3.891965|0.076570|0.083748|0.079767|0.102281|0.146997|0.154157|0.500000|
|2.791978|3.366392|3.972048|4.825271|4.620909|3.746338|3.309433|21.219050|34.578267|6.655337|8.020312|9.761889|8.916442|17.748943|8.971722|5.674034|4.972816|5.630791|5.691549|3.584594|3.003728|3.615698|0.068398|0.067057|2.883193|3.388334|7.306589|14.003642|6.653318|3.849718|3.206321|0.093495|2.613488|2.321446|2.435962|5.276777|0.068323|0.075921|0.076755|0.103647|0.146622|0.094688|0.211996|0.500000|
|1.767096|2.000716|2.256786|2.601825|2.565842|2.212818|1.991433|13.793693|21.292183|4.630821|5.737809|4.925867|4.955618|5.642887|8.873141|17.742990|8.972855|5.653163|5.657601|3.595085|2.817285|3.619577|0.073559|0.064967|2.900045|3.762142|6.769186|8.543181|9.652644|4.747408|4.082148|0.107547|3.142665|3.089635|3.577886|8.158790|0.045539|0.047722|0.049220|0.061389|0.080548|0.059339|0.091860|0.124322|0.500000|
|1.765388|2.032762|2.265491|2.684522|2.786740|2.394873|2.084938|14.468231|25.311380|5.688463|7.021475|5.680902|5.651137|4.970317|5.649454|8.933974|17.717565|8.939832|9.612527|5.678035|4.036669|5.295364|0.109811|0.089755|4.332311|6.553411|4.061091|5.961381|5.220760|2.989927|2.734653|0.075103|2.264125|2.242680|2.542806|5.312998|0.046109|0.047314|0.048356|0.060024|0.081947|0.065818|0.099194|0.107864|0.217678|0.500000|
|1.745020|2.020151|2.152471|2.530385|2.839302|2.570876|2.176509|15.577760|26.998427|7.010320|6.672354|5.907834|4.753948|3.746422|3.566820|4.146726|5.695544|6.500019|12.231739|17.417498|8.810486|9.283199|0.199835|0.142432|5.702820|7.003401|2.811977|4.564818|3.478268|2.149773|1.960392|0.054134|1.706874|1.679352|1.819092|3.638894|0.046180|0.047222|0.046581|0.055306|0.072600|0.074787|0.104546|0.088517|0.102055|0.170972|0.500000|
|1.993805|2.350471|2.488284|2.965879|3.454758|3.135848|2.584396|18.291062|33.865532|8.861386|7.528834|8.389101|6.252084|4.596082|4.004207|4.264748|5.510676|7.421801|12.499770|17.630823|8.998899|7.640762|0.142258|0.127436|4.933829|5.699768|3.108944|5.194349|3.669854|2.259801|2.018015|0.056079|1.751726|1.690290|1.803791|3.646933|0.052202|0.054338|0.052626|0.062720|0.083269|0.092482|0.148890|0.109415|0.100053|0.141346|0.301902|0.500000|
|1.790576|2.074161|2.132601|2.467923|2.898073|2.777932|2.319920|17.148603|27.002922|8.166973|6.191438|5.332524|3.664601|2.943453|2.668001|2.844830|3.487969|4.173965|7.694149|8.747179|17.619970|12.349457|0.226323|0.220967|5.560710|4.941804|2.222118|3.764791|2.741021|1.754039|1.617921|0.045154|1.438458|1.403477|1.495334|2.943746|0.048095|0.048606|0.046910|0.053832|0.067930|0.085263|0.098555|0.074224|0.071031|0.097820|0.214278|0.209353|0.500000|
|2.134004|2.552353|2.638480|3.160851|3.930814|3.702889|2.924708|20.894541|40.638110|14.278737|8.625393|7.413872|4.584730|3.463766|2.972971|3.067690|3.775285|4.956167|9.673845|8.858640|17.670194|12.411550|0.181008|0.225956|6.879838|5.776706|2.432948|4.149865|2.939900|1.865139|1.720416|0.048665|1.515390|1.457787|1.555721|3.096727|0.057082|0.057311|0.055339|0.065037|0.085752|0.116361|0.130881|0.087739|0.074318|0.100426|0.173217|0.217687|0.297770|0.500000|
|1.821945|2.117713|2.280703|2.700691|2.998498|2.672639|2.263187|15.999746|28.364623|7.579111|8.267936|4.743118|3.475828|2.832369|2.650181|2.921574|3.651652|4.167371|7.703370|4.941804|5.561195|12.348282|0.226324|0.220977|17.621168|8.751773|2.199726|3.611814|2.807304|1.786267|1.720873|0.049082|1.512277|1.480485|1.627499|3.203577|0.049448|0.047743|0.048797|0.058730|0.078362|0.076759|0.082665|0.070374|0.073893|0.107056|0.128824|0.108708|0.126401|0.141740|0.500000|
|2.166208|2.601650|2.809993|3.462404|4.084786|3.548053|2.853450|19.594117|43.563735|12.484471|12.519537|6.466275|4.358005|3.352649|2.959243|3.128272|3.903573|4.952575|9.689941|5.780600|6.869140|12.388262|0.180894|0.225410|17.681669|8.856035|2.415803|4.023028|2.991146|1.889577|1.795266|0.051606|1.567878|1.510098|1.644184|3.276947|0.058453|0.056425|0.057225|0.070285|0.098641|0.103239|0.108381|0.083802|0.076344|0.106369|0.132429|0.129967|0.141513|0.204924|0.298530|0.500000|
|2.034152|2.409855|2.724720|3.384187|3.618198|2.983016|2.503653|16.909325|36.526939|8.114112|12.514201|6.526364|5.430580|4.203359|3.943045|4.534017|6.227741|7.378939|12.532714|5.705199|4.932806|7.644970|0.142457|0.127461|9.009790|17.652881|3.047678|4.814281|3.830623|2.328588|2.225858|0.064057|1.888120|1.828237|2.047794|4.172230|0.053854|0.053090|0.055226|0.070643|0.104563|0.081875|0.106447|0.098081|0.108497|0.174386|0.143090|0.127990|0.108734|0.129955|0.209596|0.217917|0.500000|
|1.760519|2.041748|2.238554|2.671457|2.890973|2.515155|2.144772|15.009955|27.752007|6.761875|8.027119|5.382297|4.485696|3.594226|3.529005|4.278034|6.122602|6.452760|12.210995|7.005246|5.716098|9.328657|0.201292|0.142962|8.842361|17.416848|2.776692|4.386202|3.552339|2.181453|2.067419|0.058097|1.778622|1.756629|1.959798|3.929269|0.046851|0.046678|0.047627|0.058312|0.079701|0.070908|0.091825|0.084243|0.107001|0.204731|0.206282|0.142949|0.129230|0.132637|0.214896|0.173490|0.300741|0.500000|
|1.798745|1.999566|2.280647|2.549386|2.403690|2.084006|1.932844|13.368113|18.619699|4.004526|4.985743|4.172920|3.901540|4.886549|7.394882|7.319661|4.849259|3.883344|4.144930|2.674079|2.231114|2.893345|0.058126|0.053431|2.322249|2.826428|9.358170|10.835307|26.094445|9.148517|7.407379|0.184347|4.749063|4.390339|5.203090|14.602186|0.045979|0.048647|0.051040|0.063894|0.079691|0.054806|0.081056|0.121055|0.251206|0.119487|0.073833|0.075519|0.056928|0.060621|0.060243|0.063056|0.083701|0.078073|0.500000|
|1.883545|2.032338|2.286703|2.422655|2.233198|1.994560|1.920463|13.445353|16.082555|3.496263|4.100011|3.572873|3.051894|3.889619|4.717430|3.905039|3.057218|2.790745|3.143840|2.109998|1.835730|2.346709|0.046631|0.044367|1.840398|2.115651|7.486103|14.002495|12.574270|17.648731|8.836863|0.217061|6.558298|4.734161|4.392362|10.209035|0.047485|0.051904|0.054234|0.065562|0.073387|0.051876|0.073664|0.112390|0.111963|0.075850|0.057135|0.061286|0.047656|0.051120|0.047820|0.051263|0.061611|0.057192|0.181404|0.500000|
|1.638654|1.769385|1.962425|2.100622|1.986918|1.788234|1.703463|12.094978|14.741202|3.268044|3.782035|3.271936|2.831382|3.459131|4.388082|4.017732|3.112552|2.721473|3.088076|2.103946|1.812985|2.326275|0.046862|0.043774|1.807797|2.095371|6.215038|9.966465|12.433552|17.537246|8.877042|0.174494|7.014907|6.031887|5.453211|12.553251|0.041865|0.045147|0.046690|0.055479|0.063248|0.047262|0.066459|0.094323|0.124781|0.079536|0.058284|0.060778|0.047444|0.049649|0.047231|0.049518|0.060334|0.057931|0.205575|0.301508|0.500000|
|1.546338|1.623506|1.809095|1.873455|1.717792|1.556080|1.521568|10.856460|12.293909|2.735325|3.227519|2.554776|2.104139|2.430602|2.784226|2.616044|2.219355|2.026468|2.409832|1.622027|1.455101|1.924728|0.038661|0.036844|1.520085|1.708726|3.399271|5.809801|5.690305|5.618956|8.788139|0.227164|17.572389|8.804658|6.742707|11.408871|0.039848|0.042125|0.045139|0.052930|0.056723|0.040663|0.051615|0.067997|0.077672|0.058245|0.044563|0.045725|0.038051|0.040280|0.040622|0.042117|0.050326|0.046976|0.111862|0.148191|0.141906|0.500000|
|1.545538|1.626593|1.795576|1.863324|1.729783|1.576835|1.537908|11.028513|12.422291|2.775167|3.203154|2.640452|2.183649|2.563666|2.971740|2.745212|2.291084|2.086881|2.461054|1.677956|1.493611|1.948363|0.039162|0.037209|1.519979|1.713336|3.797727|6.671236|6.410291|7.268823|8.680258|0.186638|17.576239|8.670978|5.749872|10.498437|0.039657|0.042553|0.044745|0.051934|0.055800|0.041408|0.053933|0.072226|0.081803|0.059686|0.046193|0.047914|0.039253|0.041293|0.040286|0.042039|0.049796|0.047141|0.118738|0.198851|0.205026|0.302662|0.500000|
|1.317429|1.385328|1.520156|1.587051|1.490209|1.362673|1.321747|9.562145|10.885936|2.467571|2.855005|2.261760|1.865434|2.097415|2.422246|2.394573|2.064043|1.851501|2.233890|1.528149|1.370311|1.821282|0.037037|0.034842|1.422781|1.598260|2.822097|4.706473|4.729375|4.337994|5.687309|0.130756|8.670980|17.590579|8.710351|10.356537|0.034308|0.036001|0.037978|0.043743|0.047567|0.036111|0.045420|0.057299|0.073434|0.055694|0.042724|0.042872|0.036169|0.037471|0.038295|0.038899|0.046497|0.044780|0.098083|0.106769|0.126622|0.219361|0.192963|0.500000|
|1.362694|1.446047|1.585762|1.672520|1.584797|1.445816|1.390788|10.041521|11.712142|2.651738|3.049357|2.485442|2.082092|2.374208|2.822229|2.799132|2.349938|2.071580|2.463127|1.693736|1.497059|1.968502|0.040105|0.037413|1.528342|1.737039|3.375768|5.537884|5.902466|5.684096|6.651315|0.136609|8.779347|17.557400|8.853239|12.327671|0.035345|0.037389|0.039003|0.045183|0.050077|0.038451|0.049983|0.064308|0.087914|0.063133|0.047589|0.047886|0.039551|0.040747|0.040799|0.041591|0.050127|0.048840|0.121318|0.130707|0.188763|0.174257|0.218270|0.301482|0.500000|
|1.417012|1.509422|1.684546|1.787176|1.664826|1.495806|1.436588|10.243108|12.325979|2.759786|3.319866|2.534713|2.126744|2.379010|2.797552|2.842631|2.436941|2.144482|2.567730|1.714927|1.528128|2.058536|0.041860|0.039144|1.640853|1.870694|3.159813|5.012742|5.456818|4.530719|6.698987|0.167001|6.817901|8.786365|17.524403|16.496746|0.036933|0.038237|0.040908|0.048563|0.054649|0.039462|0.049977|0.063606|0.088549|0.066124|0.047917|0.047397|0.039864|0.041663|0.044393|0.044695|0.055490|0.052556|0.122470|0.106163|0.119796|0.186301|0.137595|0.217144|0.173981|0.500000|
|1.357329|1.455208|1.611142|1.726208|1.637120|1.475409|1.403780|10.057936|12.345515|2.787336|3.301606|2.580090|2.192988|2.442822|2.945667|3.105904|2.633694|2.255465|2.690126|1.817869|1.599827|2.143953|0.043982|0.040513|1.690927|1.948235|3.289638|5.103682|5.811946|4.682062|5.950298|0.134857|5.728709|8.664774|17.614494|16.702894|0.035416|0.036810|0.038789|0.045792|0.052421|0.039278|0.050752|0.064161|0.101246|0.072635|0.051533|0.050327|0.041943|0.043153|0.045610|0.045525|0.056979|0.055572|0.135301|0.104828|0.135005|0.136625|0.127129|0.193684|0.218368|0.300718|0.500000|
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