Version2.0
2020-03-08T11:25:03Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
27-Dec-2019
#N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccsc1CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)COc4cccc5c4oc(=O)cc5C C39677309
RHF
6-31G(d)
(6D,7F)
Cc1ccsc1CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)COc4cccc5c4oc(=O)cc5C
C01[X(C27H32N3O5S1)]
198
C1
608
O=c1cc(C)c2c(o1)c(ccc2)OCC(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1sccc1C
O=c1cc(C)c2c(o1)c(ccc2)OCC(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1sccc1C
Cc1ccsc1CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)COc4cccc5C(=CC(=O)Oc45)C
InChIKey=TZIUNWYZPADHTC-HXUWFJFHSA-O
InChI=1S/C27H31N3O5S/c1-17-6-11-36-22(17)13-29-26(33)20-14-30(16-27(20)7-9-28-10-8-27)23(31)15-34-21-5-3-4-19-18(2)12-24(32)35-25(19)21/h3-6,11-12,20,28H,7-10,13-16H2,1-2H3,(H,29,33)/p+1/t20-/m1/s1
InChI=1/C27H31N3O5S/c1-17-6-11-36-22(17)13-29-26(33)20-14-30(16-27(20)7-9-28-10-8-27)23(31)15-34-21-5-3-4-19-18(2)12-24(32)35-25(19)21/h3-6,11-12,20,28H,7-10,13-16H2,1-2H3,(H,29,33)/p+1/t20-/m1/s1/fC27H32N3O5S/h28-29H/q+1
Cc1ccsc1CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)COc4cccc5c4oc(=O)cc5C
C01[X(C27H32N3O5S1)]
198
C01
608
O=c1cc(C)c2c(o1)c(ccc2)OCC(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1sccc1C
O=c1cc(C)c2c(o1)c(ccc2)OCC(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)NCc1sccc1C
Cc1ccsc1CNC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)COc4cccc5C(=CC(=O)Oc45)C
InChIKey=SJDWDSOKEXZRLN-HXUWFJFHSA-N
InChI=1S/C27H32N3O5S/c1-17-6-11-36-22(17)13-29-26(33)20-14-30(16-27(20)7-9-28-10-8-27)23(31)15-34-21-5-3-4-19-18(2)12-24(32)35-25(19)21/h3-6,11-12,20H,7-10,13-16,28H2,1-2H3,(H,29,33)/t20-/m1/s1
InChI=1/C27H32N3O5S/c1-17-6-11-36-22(17)13-29-26(33)20-14-30(16-27(20)7-9-28-10-8-27)23(31)15-34-21-5-3-4-19-18(2)12-24(32)35-25(19)21/h3-6,11-12,20H,7-10,13-16,28H2,1-2H3,(H,29,33)/t20-/m1/s1/f/h29H
4168.1548690075
-1976.088389
1-A
23107.8884
135
473
608
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10.51684
-2.7082 11.5782 -7.4335
14.0230
|XX|YY|ZZ|XY|XZ|YZ|
-126.6720 -96.0847 -222.9659 8.5146 -3.3891 -15.2037
|XX|YY|ZZ|XY|XZ|YZ|
21.9022 52.4895 -74.3917 8.5146 -3.3891 -15.2037
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-147.2874 459.8429 -36.2225 -76.3305 -143.9818 -150.4521 15.4165 26.0170 -41.6380 19.3568
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198
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4.5087 12.9956 15.6575 21.8534 26.5273 36.0214 46.5570 62.1078 67.9637 78.0546 93.4452 103.8535 107.3663 111.6693 139.6279 141.1174 159.5748 179.3988 186.2399 188.9981 211.3731 214.3843 230.2204 234.3176 260.6974 267.5917 270.7462 282.0826 289.3429 310.8052 322.2702 330.8874 340.6727 364.5302 387.7458 395.9324 412.9914 431.3225 447.5961 449.2200 468.1543 485.9612 500.8344 521.0761 524.4728 548.5235 552.8887 570.8644 576.5780 586.2670 587.7532 608.2318 630.9297 641.2367 658.6914 665.8154 702.6476 708.4417 718.9832 744.1981 775.3224 789.5585 809.0901 815.9237 831.0396 835.5885 844.0040 851.8131 874.2320 891.1200 895.0819 903.3182 916.5255 925.1343 939.9246 942.7503 952.9884 968.9594 983.7872 999.1255 1019.9037 1042.4398 1048.2619 1056.0589 1057.3856 1067.9331 1076.8563 1092.2345 1100.0887 1106.1086 1113.3200 1129.2989 1136.4453 1141.6766 1151.2589 1161.2977 1169.1670 1170.3211 1172.3461 1177.8837 1179.6395 1192.6819 1221.4211 1231.4354 1234.1174 1238.3745 1279.0278 1279.8291 1288.0989 1316.0040 1324.7427 1330.9824 1348.8210 1353.2894 1357.5639 1361.0719 1374.4970 1378.1475 1385.8636 1391.7266 1395.1440 1407.7766 1417.7476 1445.4298 1446.7326 1450.1146 1460.4108 1503.6530 1509.1206 1512.1951 1515.7646 1521.5433 1528.9106 1542.0766 1547.7114 1552.9181 1564.3572 1567.4403 1568.3503 1572.6459 1579.1514 1593.8029 1622.5474 1625.2646 1630.0637 1630.1240 1633.3840 1633.5290 1635.2596 1644.1562 1645.0364 1654.6730 1655.9064 1656.8620 1668.5743 1671.7502 1688.2166 1705.0168 1781.6724 1798.1743 1806.1055 1828.0725 1839.3900 1929.4035 1946.1645 1964.9558 3187.8998 3195.9517 3211.9810 3218.2302 3238.2981 3255.7083 3260.2775 3263.6499 3264.6362 3266.5135 3277.1498 3278.5929 3298.2156 3302.2130 3307.7253 3314.0007 3314.4410 3315.2625 3331.9525 3332.8342 3332.8887 3335.5365 3384.1246 3385.2688 3393.2512 3398.8979 3412.3879 3417.0137 3444.7149 3672.7438 3737.2889 3882.4196
5.7367 4.9674 6.0465 5.8209 5.1111 6.7990 4.8394 6.7712 6.4068 5.4925 1.1076 3.6963 3.6372 5.6853 6.3995 5.6377 4.5517 3.8948 3.8194 2.3064 4.1187 3.9039 3.0304 1.6077 3.3400 4.0897 2.6898 3.1326 4.0938 3.5166 3.0267 3.0988 3.9480 2.4748 2.7615 3.9016 3.2086 3.2934 3.0752 5.8081 7.3153 2.4116 2.0553 1.7774 4.0757 4.5875 4.8623 2.7049 6.4793 3.9723 3.8828 3.7483 3.7548 4.6503 4.6528 3.7931 3.2639 4.0091 3.9629 5.5148 3.8405 5.5930 3.4410 5.8914 2.6833 1.3074 3.9161 3.6248 1.6168 4.1421 4.3950 1.8309 4.1115 5.6889 1.7161 2.4519 2.4407 1.5476 5.3944 3.0061 2.4139 1.2891 1.4064 3.1100 2.2337 1.7494 1.9203 1.8848 2.5796 2.4603 1.3312 1.7087 2.4127 1.9838 2.5708 1.6657 1.7576 2.6405 2.5211 2.0833 2.4496 1.8017 1.4378 2.4167 1.4790 1.9089 3.2354 2.8020 1.5922 1.7332 1.9705 1.4047 1.4293 1.2889 1.9595 2.1857 2.1337 2.0600 1.9422 1.2189 1.5493 2.7794 1.8720 1.7221 1.2726 1.2396 1.4188 1.3801 1.4106 1.4564 1.7338 2.1723 1.6830 1.3972 1.5350 1.2499 1.6441 1.4553 1.3715 1.3195 1.4016 4.9099 3.2281 1.0443 1.0872 1.0615 1.1654 1.1607 1.1124 1.0861 1.4062 1.0918 1.8062 2.6815 1.2384 1.0937 1.0942 2.0755 5.5536 6.5215 7.0942 1.0772 7.6568 8.8478 10.9106 11.4701 1.0752 1.0752 1.0394 1.0382 1.0839 1.0636 1.0616 1.1025 1.0647 1.0599 1.0610 1.1022 1.1081 1.0974 1.0956 1.1026 1.0781 1.1047 1.0938 1.0909 1.1066 1.1098 1.1083 1.0897 1.0923 1.0940 1.0966 1.0944 1.0993 1.0557 1.0960 1.0794
0.0001 0.0005 0.0009 0.0016 0.0021 0.0052 0.0062 0.0154 0.0174 0.0197 0.0057 0.0235 0.0247 0.0418 0.0735 0.0661 0.0683 0.0739 0.0781 0.0485 0.1084 0.1057 0.0946 0.0520 0.1337 0.1725 0.1162 0.1469 0.2019 0.2001 0.1852 0.1999 0.2700 0.1938 0.2446 0.3604 0.3224 0.3610 0.3630 0.6906 0.9446 0.3355 0.3037 0.2843 0.6605 0.8132 0.8757 0.5194 1.2691 0.8044 0.7903 0.8170 0.8806 1.1266 1.1894 0.9907 0.9494 1.1855 1.2070 1.7995 1.3602 2.0543 1.3272 2.3108 1.0919 0.5378 1.6436 1.5496 0.7281 1.9380 2.0746 0.8802 2.0349 2.8687 0.8933 1.2840 1.3060 0.8561 3.0761 1.7681 1.4794 0.8254 0.9106 2.0435 1.4715 1.1755 1.3120 1.3248 1.8393 1.7735 0.9722 1.2839 1.8359 1.5234 2.0075 1.3235 1.4156 2.1308 2.0415 1.7030 2.0084 1.5101 1.2638 2.1592 1.3272 1.7248 3.1185 2.7041 1.5565 1.7685 2.0375 1.4661 1.5321 1.3908 2.1277 2.3856 2.3750 2.3052 2.1978 1.3910 1.7767 3.2454 2.2170 2.1199 1.5693 1.5358 1.7829 1.8384 1.8927 1.9622 2.3471 2.9631 2.3179 1.9575 2.1664 1.7759 2.3706 2.1065 1.9877 1.9228 2.0593 7.3483 5.0072 1.6253 1.7020 1.6619 1.8320 1.8249 1.7525 1.7299 2.2420 1.7612 2.9181 4.3371 2.0315 1.8009 1.8374 3.5549 10.3868 12.4241 13.6345 2.1211 15.2631 19.4059 24.3476 26.0930 6.4377 6.4705 6.3182 6.3350 6.6966 6.6425 6.6484 6.9190 6.6854 6.6630 6.7138 6.9807 7.1021 7.0506 7.0623 7.1346 6.9782 7.1535 7.1544 7.1393 7.2421 7.2749 7.4781 7.3576 7.4103 7.4464 7.5237 7.5284 7.6853 8.3905 9.0191 9.5857
0.2667 0.3809 0.2504 2.6443 3.4856 4.9120 2.3623 7.0526 3.9621 7.5631 1.0665 4.4896 3.9057 0.1919 2.9673 7.3983 1.4710 2.9490 0.4975 0.6749 6.5424 3.1865 1.3745 2.1999 6.7378 5.5460 4.0680 10.1058 8.4985 14.2206 5.1969 10.2133 1.5853 5.2853 3.4125 1.8610 1.8868 3.1724 15.8561 17.9643 5.1785 8.3609 20.9243 28.4762 21.0563 16.7229 1.3116 1.1639 1.7076 1.0855 7.1282 9.2888 22.6422 1.0086 12.4901 7.5374 8.1666 6.0162 1.0325 2.4552 1.3791 8.8267 0.2693 37.3582 40.0163 50.1518 3.0694 33.4560 2.1611 4.2551 2.6412 15.4890 7.7479 2.9992 6.1884 14.0059 0.9978 51.4867 25.9155 13.8611 1.6614 0.3733 2.0189 36.2096 14.3332 4.4181 3.1374 11.9674 3.4865 27.1903 0.3526 1.9786 8.3150 8.9243 2.9226 7.7557 5.0157 42.6580 44.2237 10.0383 4.2836 37.4327 3.1412 7.9539 6.6766 4.0937 50.5141 35.5207 11.1473 23.1434 44.8902 79.6986 22.1056 81.2884 8.0280 16.6895 60.0731 73.7310 26.7249 47.5542 29.1626 55.4096 13.6034 117.3985 8.6333 19.6112 1.6397 9.6716 1.5707 14.0656 73.1238 4.8419 94.2920 2.6503 2.6308 10.8936 30.6493 3.2173 17.9276 1.3050 57.4415 402.4239 111.9679 9.9122 20.6430 4.4874 6.3351 19.4662 9.5504 28.5238 25.8415 9.3233 20.4363 21.0898 23.6909 11.1496 2.4002 617.7160 93.2940 2.4306 75.2902 99.4850 58.3211 249.2395 404.1635 1159.6265 1.8480 48.7124 26.2938 9.3029 23.8056 30.3509 32.6069 19.1236 25.4724 7.9419 11.5222 10.3898 21.8619 21.9506 9.1467 15.8142 18.0494 16.1926 2.7739 0.0643 13.6725 7.3420 1.3046 3.1351 6.8932 5.2636 7.8934 0.6544 1.2463 68.8026 68.0635 44.6162
0.7999 4.1861 1.9769 2.8401 2.9916 0.6111 1.2783 1.0992 0.7912 0.2012 0.1117 0.4377 1.3342 1.2191 0.6719 0.3298 1.0104 1.3397 1.0003 0.5469 0.7079 1.5394 1.6908 0.1505 0.5917 1.4400 0.3742 0.1827 1.4403 0.4532 1.5436 0.8337 0.3231 1.0599 0.7059 1.5981 0.3272 1.1682 2.5553 3.0237 4.6522 1.5851 1.3798 0.8109 2.4928 5.1163 6.2065 3.2962 2.6881 3.3472 6.8374 3.7900 7.8206 10.3977 0.5048 4.7494 4.8622 3.1397 0.9967 6.1676 1.1593 2.3310 0.8100 1.0478 3.5829 4.0200 6.9212 5.8098 3.3011 10.5633 1.4045 0.4347 2.8998 3.2740 1.5069 1.1446 1.7339 3.3738 2.8128 6.0377 3.4241 0.8156 0.9338 1.7470 1.9126 0.7471 2.6944 7.5595 7.0903 3.4886 0.6541 11.9004 3.5193 10.1091 5.7659 1.9253 2.4654 8.1875 4.6647 3.3986 3.5031 10.9005 7.7472 3.6929 5.1486 4.9897 1.6851 4.4203 6.4377 7.0750 1.0308 2.1547 8.9399 9.2684 3.6883 2.5783 26.5347 24.0563 40.9716 18.1542 20.8660 2.1873 5.0370 17.0131 17.4346 9.4913 5.6087 0.7573 2.6393 5.0218 16.9199 4.7918 15.9445 0.9666 0.8212 5.3929 3.5484 2.5250 13.1174 12.7066 0.1598 3.1072 27.9794 18.9988 23.6594 17.4054 34.7955 15.5619 2.5789 4.4666 16.3439 7.9117 3.7498 73.8499 20.0673 3.4469 7.2904 8.6201 27.3008 16.0076 103.8710 6.5203 87.4363 6.0737 11.5588 105.1448 6.1169 104.1110 161.4779 139.7840 40.3617 9.8950 143.3037 108.4789 88.8162 85.0175 115.0737 76.0155 47.5465 43.1098 36.7721 70.6703 78.2236 43.4214 77.0444 97.2031 45.7880 54.2918 40.3541 58.7309 123.2690 104.0934 176.0438 97.3037 137.9131 78.3536 56.4707 25.6175
0.7497 0.7436 0.7498 0.7376 0.7408 0.7490 0.7328 0.7474 0.7096 0.7491 0.7307 0.7210 0.7467 0.7222 0.5811 0.2434 0.7374 0.4778 0.7223 0.7239 0.4999 0.2991 0.5631 0.3699 0.6918 0.2801 0.6829 0.5940 0.7311 0.4172 0.6824 0.6179 0.5121 0.4162 0.3119 0.5440 0.5403 0.5874 0.4725 0.7500 0.3366 0.5421 0.5728 0.6591 0.7455 0.3789 0.3298 0.1884 0.7200 0.2107 0.2239 0.1330 0.1777 0.1432 0.3413 0.2320 0.3445 0.2935 0.7134 0.5191 0.1391 0.1073 0.4786 0.6461 0.7480 0.7250 0.0795 0.1159 0.5861 0.0606 0.7394 0.2412 0.2976 0.5615 0.2278 0.3071 0.5675 0.7439 0.1643 0.5384 0.2802 0.6676 0.7499 0.4848 0.7090 0.4641 0.4439 0.7191 0.1804 0.3631 0.7038 0.1415 0.7372 0.6676 0.1829 0.7288 0.7437 0.7241 0.4213 0.5764 0.1773 0.5267 0.4439 0.3041 0.6413 0.7409 0.3626 0.6732 0.6623 0.3721 0.6431 0.4930 0.5562 0.6893 0.7385 0.1820 0.3420 0.3124 0.2243 0.2226 0.1661 0.1815 0.7453 0.2460 0.3351 0.7487 0.7496 0.7449 0.5506 0.2264 0.4050 0.6061 0.2698 0.7425 0.7249 0.4957 0.3754 0.7298 0.5731 0.6323 0.5486 0.6842 0.1986 0.7498 0.6848 0.6463 0.4287 0.6497 0.4737 0.6760 0.6646 0.6743 0.7016 0.3029 0.5504 0.6236 0.7494 0.5021 0.4763 0.3582 0.5397 0.7269 0.1404 0.3968 0.3015 0.3191 0.4511 0.2050 0.0670 0.0282 0.4544 0.4029 0.0831 0.7476 0.1023 0.0773 0.1350 0.7498 0.7334 0.5605 0.4081 0.6994 0.1511 0.7493 0.3002 0.3018 0.6935 0.7480 0.7002 0.7498 0.3968 0.4031 0.1577 0.2745 0.2423 0.1206 0.6629 0.1442
0.8570 0.8530 0.8570 0.8490 0.8511 0.8565 0.8458 0.8554 0.8301 0.8565 0.8444 0.8379 0.8550 0.8387 0.7351 0.3915 0.8488 0.6466 0.8388 0.8399 0.6666 0.4605 0.7205 0.5400 0.8178 0.4376 0.8115 0.7453 0.8447 0.5887 0.8112 0.7638 0.6773 0.5877 0.4754 0.7047 0.7016 0.7401 0.6417 0.8571 0.5037 0.7031 0.7284 0.7945 0.8542 0.5495 0.4960 0.3170 0.8372 0.3480 0.3659 0.2348 0.3018 0.2505 0.5089 0.3767 0.5124 0.4538 0.8327 0.6834 0.2443 0.1938 0.6474 0.7850 0.8558 0.8406 0.1472 0.2077 0.7390 0.1143 0.8502 0.3886 0.4587 0.7192 0.3711 0.4699 0.7241 0.8532 0.2822 0.6999 0.4378 0.8007 0.8571 0.6530 0.8297 0.6340 0.6148 0.8366 0.3057 0.5328 0.8262 0.2479 0.8487 0.8007 0.3093 0.8432 0.8530 0.8400 0.5928 0.7313 0.3013 0.6900 0.6149 0.4664 0.7815 0.8511 0.5322 0.8047 0.7969 0.5423 0.7828 0.6604 0.7148 0.8161 0.8496 0.3079 0.5097 0.4761 0.3664 0.3642 0.2849 0.3072 0.8541 0.3949 0.5020 0.8563 0.8569 0.8538 0.7102 0.3693 0.5766 0.7548 0.4249 0.8522 0.8405 0.6628 0.5459 0.8438 0.7286 0.7748 0.7085 0.8125 0.3314 0.8570 0.8129 0.7852 0.6001 0.7877 0.6428 0.8067 0.7985 0.8055 0.8246 0.4650 0.7100 0.7681 0.8567 0.6685 0.6452 0.5275 0.7010 0.8419 0.2463 0.5681 0.4633 0.4838 0.6218 0.3402 0.1256 0.0549 0.6248 0.5744 0.1535 0.8556 0.1856 0.1435 0.2378 0.8570 0.8462 0.7184 0.5797 0.8231 0.2625 0.8567 0.4618 0.4637 0.8190 0.8558 0.8237 0.8570 0.5682 0.5746 0.2724 0.4307 0.3900 0.2152 0.7972 0.2520
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68
6 6 6 6 16 6 6 7 6 8 6 1 6 7 6 6 6 6 7 1 1 6 6 6 8 6 8 6 6 6 6 6 6 8 6 8 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
11958.8797 31649.9861 40109.0083
0.99998 0.00566 -0.00174 -0.00567 0.99998 -0.00320 0.00172 0.00321 0.99999
1
0.00724 0.00274 0.00216
0.15091 0.05702 0.04500
6.49 18.70 22.53 31.44 38.17 51.83 66.99 89.36 97.78 112.30 134.45 149.42 154.48 160.67 200.89 203.04 229.59 258.11 267.96 271.93 304.12 308.45 331.24 337.13 375.09 385.00 389.54 405.85 416.30 447.18 463.67 476.07 490.15 524.48 557.88 569.66 594.20 620.58 643.99 646.33 673.57 699.19 720.59 749.71 754.60 789.20 795.48 821.35 829.57 843.51 845.65 875.11 907.77 922.60 947.71 957.96 1010.95 1019.29 1034.46 1070.74 1115.52 1136.00 1164.10 1173.93 1195.68 1202.23 1214.33 1225.57 1257.82 1282.12 1287.82 1299.67 1318.68 1331.06 1352.34 1356.41 1371.14 1394.12 1415.45 1437.52 1467.41 1499.84 1508.22 1519.43 1521.34 1536.52 1549.36 1571.48 1582.78 1591.44 1601.82 1624.81 1635.09 1642.62 1656.40 1670.85 1682.17 1683.83 1686.74 1694.71 1697.24 1716.00 1757.35 1771.76 1775.62 1781.74 1840.24 1841.39 1853.29 1893.44 1906.01 1914.99 1940.65 1947.08 1953.23 1958.28 1977.59 1982.85 1993.95 2002.38 2007.30 2025.48 2039.82 2079.65 2081.53 2086.39 2101.21 2163.42 2171.29 2175.71 2180.85 2189.16 2199.76 2218.70 2226.81 2234.30 2250.76 2255.20 2256.51 2262.69 2272.05 2293.13 2334.48 2338.39 2345.30 2345.38 2350.08 2350.28 2352.77 2365.57 2366.84 2380.71 2382.48 2383.85 2400.71 2405.28 2428.97 2453.14 2563.43 2587.17 2598.58 2630.19 2646.47 2775.98 2800.10 2827.13 4586.68 4598.26 4621.32 4630.32 4659.19 4684.24 4690.81 4695.66 4697.08 4699.78 4715.09 4717.16 4745.40 4751.15 4759.08 4768.11 4768.74 4769.92 4793.94 4795.21 4795.28 4799.09 4869.00 4870.65 4882.13 4890.26 4909.67 4916.32 4956.18 5284.26 5377.13 5585.94
0.610488
0.641919
0.642864
0.541880
-1975.477901
-1975.446469
-1975.445525
-1975.546509
3.387020D-04
MUNgauss
RevisionA2.0
retrievium
08-Mar-2020
DUDE Cc1ccsc1CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)COc4cccc5c4oc(=O)cc5C C39677309
RHF
6-31G(d)
(6D,10F)
C1
510.206268
|X|Y|Z|
127.466742 75.625133 33.777278
68.795901
31
|36.858105|
|12.643114|36.858105|
|7.418038|13.181662|36.858105|
|5.102348|8.176789|14.211903|36.858105|
|4.704758|7.415186|7.483467|11.050383|388.023441|
|7.438116|14.098841|8.221168|7.673992|77.644723|36.858105|
|5.928937|7.387174|5.030901|4.829385|48.314915|12.680171|36.858105|
|4.596428|5.422009|4.150696|4.151648|41.022118|7.804900|13.048496|53.358707|
|3.528572|3.959225|3.243950|3.315912|31.723401|5.210102|7.736560|19.297641|36.858105|
|3.234833|3.554933|2.943078|3.005430|28.294209|4.574253|6.804190|11.575760|15.814994|73.516695|
|2.946567|3.254444|2.810374|2.906047|26.407693|3.997032|4.999694|10.707220|12.469119|14.131037|36.858105|
|3.088966|3.372299|2.912469|2.965270|26.038639|4.020488|4.803499|10.329852|8.891059|10.528130|17.559855|0.500000|
|2.622275|2.989057|2.704773|2.918330|26.977883|3.671167|4.227570|7.978556|7.604709|10.675059|12.335843|0.243710|36.858105|
|2.282241|2.545185|2.318786|2.485885|22.406065|3.061681|3.560246|6.131031|6.044244|10.206791|8.095721|0.162839|13.103333|53.358707|
|2.231203|2.412513|2.158612|2.252893|19.801745|2.854513|3.435358|5.849876|6.060579|11.102120|7.905027|0.158095|7.843332|17.870140|36.858105|
|2.472683|2.631388|2.307893|2.359990|20.509181|3.092876|3.794881|6.928867|7.359117|11.658149|12.273108|0.241902|7.858375|11.009326|12.366404|36.858105|
|2.502963|2.567037|2.211541|2.205146|18.719819|2.953626|3.718222|6.379420|6.391607|11.358064|7.342125|0.174245|4.985801|6.988001|7.419367|12.385107|36.858105|
|2.104743|2.134323|1.879875|1.875657|15.516597|2.392443|2.882153|4.642029|4.267279|7.857777|4.830256|0.121434|3.850108|5.737269|6.044048|7.485303|12.509036|36.858105|
|1.949081|1.976745|1.768494|1.767875|14.386678|2.183249|2.541607|4.116223|3.615532|6.282900|4.365299|0.116941|3.635601|5.272617|5.111447|6.446969|7.679719|12.660765|53.358707|
|1.776216|1.793979|1.618707|1.618162|13.032717|1.963125|2.255802|3.561867|3.063769|5.419747|3.570058|0.095756|3.107577|4.572148|4.294770|4.912387|5.672542|9.169956|25.698481|0.500000|
|2.017218|2.021881|1.801997|1.784163|14.365647|2.208986|2.559068|4.149697|3.539624|6.000788|4.233299|0.119297|3.436660|4.741062|4.348597|5.759126|7.036249|9.214120|25.691834|0.328366|0.500000|
|1.922627|1.991411|1.804401|1.831524|15.026151|2.219350|2.542666|4.208428|3.719963|6.260416|4.889667|0.130429|4.337814|6.397903|6.037130|7.422932|6.476846|7.583110|17.153330|0.254452|0.254821|36.858105|
|2.211952|2.329575|2.091845|2.135331|17.894926|2.647204|3.066905|5.382867|4.907575|7.687186|7.597860|0.204690|6.245613|8.364765|7.497482|12.319736|7.622151|6.519767|10.461037|0.157757|0.194705|12.527313|36.858105|
|2.038861|2.279682|2.126742|2.310490|20.509443|2.701075|3.027971|4.875678|4.422331|7.866470|5.185449|0.116531|7.571030|19.191261|7.887915|5.240618|3.872786|3.438895|4.381156|0.080806|0.080438|3.843214|4.506701|36.858105|
|1.856977|2.043749|1.908901|2.052207|17.808643|2.382572|2.674513|4.168016|3.739082|6.969661|4.195386|0.096735|5.291128|11.615838|7.052403|4.576282|3.630658|3.408656|4.303827|0.081362|0.077641|3.698013|4.009349|15.862332|73.516695|
|2.011184|2.292278|2.197023|2.449155|21.717300|2.704736|2.891933|4.544171|3.823309|6.572792|4.312363|0.103355|6.447344|10.524491|5.003481|3.978695|3.088090|2.746665|3.585658|0.066933|0.067787|3.095383|3.624988|12.506240|14.307703|36.858105|
|1.991037|2.266480|2.198002|2.450224|21.186925|2.631483|2.746838|4.394254|3.572402|5.852269|4.247783|0.107592|6.443510|8.802471|4.406197|3.835774|2.943970|2.624352|3.553899|0.066166|0.068184|3.145709|3.756816|7.789371|9.981773|13.469247|73.516695|
|1.753367|1.963384|1.922634|2.120342|17.647654|2.223781|2.300342|3.598235|2.885549|4.808361|3.388322|0.088359|4.588534|6.525283|3.658502|3.229483|2.568877|2.375540|3.292811|0.062477|0.063161|2.926865|3.320611|5.783782|8.610439|8.056920|24.893372|36.858105|
|1.639655|1.838621|1.832677|2.036396|16.589754|2.055777|2.082251|3.168357|2.475199|4.165592|2.789333|0.073818|3.582827|4.977927|2.931327|2.637612|2.180013|2.031227|2.802385|0.053772|0.054277|2.417206|2.684420|4.322680|6.825295|5.956705|14.253893|13.823083|36.858105|
|1.471050|1.627507|1.626253|1.785364|14.216228|1.792091|1.813273|2.730249|2.123289|3.601954|2.378323|0.063686|2.914560|4.088005|2.529901|2.304632|1.948332|1.852924|2.587531|0.050304|0.050219|2.218400|2.390686|3.463366|5.759448|4.289539|9.283471|7.923615|13.702905|36.858105|
|1.406552|1.537989|1.522810|1.649463|13.086954|1.686398|1.725553|2.615086|2.053634|3.490197|2.334731|0.062752|2.806180|4.004300|2.546220|2.326535|1.971292|1.907911|2.710374|0.053116|0.052381|2.353219|2.477920|3.343438|5.698005|3.845243|8.179781|6.852684|7.949589|13.841992|36.858105|
|1.475299|1.607222|1.571434|1.690714|13.566669|1.773518|1.842008|2.839595|2.269264|3.840590|2.653508|0.070993|3.216071|4.686722|2.981734|2.704904|2.246403|2.187177|3.152341|0.061585|0.060338|2.822722|2.957290|3.893073|6.614705|4.257431|9.243900|7.863959|6.850442|7.912353|13.634119|36.858105|
|1.645805|1.810184|1.756345|1.900794|15.594732|2.028598|2.126110|3.342349|2.713987|4.544617|3.262417|0.085874|4.190987|6.186454|3.702558|3.287891|2.620229|2.493575|3.558106|0.068137|0.067647|3.261171|3.567956|5.254171|8.382703|5.880574|14.171292|13.697328|7.983688|6.902380|7.953307|13.720256|36.858105|
|1.726290|1.883613|1.796998|1.921550|15.907690|2.122407|2.273977|3.657137|3.054586|5.084690|3.853758|0.100392|4.920812|7.576681|4.628077|4.084977|3.128614|2.994488|4.362447|0.082496|0.081541|4.241930|4.664281|5.998325|9.468913|5.677709|12.537859|8.129039|5.286281|4.629041|5.216735|7.950450|14.046230|73.516695|
|1.608209|1.725795|1.640000|1.728980|14.077291|1.919010|2.065833|3.292470|2.743167|4.617768|3.423927|0.090843|3.989351|6.117221|4.200385|3.839056|3.063576|3.076660|4.691512|0.090885|0.086851|4.699731|4.662819|4.606062|7.893165|4.147707|8.383995|5.286774|4.007737|3.810535|4.526024|6.769149|8.036551|25.239082|36.858105|
|1.657527|1.761174|1.653287|1.724175|14.057946|1.958150|2.141381|3.447507|2.919171|4.917463|3.720675|0.098762|4.094497|6.323250|4.724356|4.462490|3.554633|3.680790|5.900028|0.113834|0.106507|6.481451|5.872756|4.429558|7.666128|3.753161|7.255550|4.215935|3.301292|3.102117|3.527308|4.753109|5.547676|15.552366|15.934362|73.516695|
|1.441197|1.539343|1.478873|1.557996|12.459641|1.689596|1.792640|2.792294|2.272851|3.864029|2.720819|0.073255|3.099023|4.626586|3.208842|2.972687|2.497659|2.543937|3.857199|0.076886|0.072682|3.606747|3.481884|3.585777|6.344480|3.420217|6.856261|4.604976|3.821886|3.954503|5.133520|7.901643|6.934661|14.191807|13.102810|14.409973|36.858105|
|1.389693|1.493809|1.451311|1.541241|12.256276|1.635291|1.711453|2.634714|2.113357|3.596597|2.476829|0.066778|2.873118|4.220959|2.834344|2.610881|2.210128|2.211920|3.266335|0.064891|0.062316|2.942946|2.941432|3.378796|5.940444|3.430235|7.014781|5.098995|4.488398|5.045660|7.539249|13.001658|7.808745|12.186004|7.794866|9.550061|14.246802|36.858105|
|1.255833|1.341459|1.311249|1.387175|10.867545|1.452837|1.508977|2.287477|1.811270|3.103451|2.073625|0.056345|2.343664|3.397275|2.328806|2.174356|1.896097|1.915111|2.819890|0.056802|0.054321|2.455499|2.417156|2.695492|4.809182|2.754710|5.468130|3.815859|3.660105|4.352397|6.348417|7.408341|4.987608|7.907541|4.968944|7.015197|7.687078|12.668604|36.858105|
|17.551425|8.894690|6.748591|4.684446|29.308336|5.792672|4.745311|5.528237|3.187892|5.123918|2.777242|0.082701|2.482252|2.927689|2.100827|2.348311|2.366763|2.011239|2.578192|0.048052|0.054906|1.873870|2.150502|1.924643|3.116743|1.907209|3.406635|1.702208|1.596084|1.439883|1.380684|1.446764|1.605752|2.990645|1.574541|2.884183|1.417190|1.367229|1.239503|0.500000|
|17.612190|8.784663|5.474427|4.235984|30.500771|6.935487|6.684856|6.990881|3.930854|6.429725|3.201874|0.093126|2.750026|3.271721|2.396994|2.701336|2.804241|2.327168|2.896175|0.053569|0.061466|2.068734|2.382735|2.117736|3.438862|2.049630|3.585069|1.772039|1.641059|1.472689|1.417288|1.498224|1.676585|3.161275|1.665246|3.080130|1.483180|1.419049|1.278374|0.302211|0.500000|
|17.549518|8.887484|6.563164|4.631632|29.493760|5.905791|4.900284|5.173447|3.066031|5.164421|2.579238|0.073862|2.333498|2.824926|2.037266|2.217602|2.261334|1.936114|2.435016|0.045694|0.051190|1.756849|1.989358|1.881657|3.079757|1.860103|3.249942|1.623233|1.530021|1.380429|1.319207|1.376490|1.524928|2.827860|1.487154|2.717786|1.342483|1.298913|1.180809|0.302537|0.302179|0.500000|
|6.730887|8.578991|17.735567|8.937079|37.788377|5.728142|4.015007|4.669441|2.775782|4.528273|2.461591|0.071287|2.368804|2.803471|1.935034|2.068683|2.000616|1.726347|2.227679|0.041876|0.046501|1.663127|1.904054|1.903888|3.067565|1.965346|3.516320|1.756935|1.687443|1.513794|1.422351|1.461657|1.617087|2.932175|1.517713|2.719183|1.380334|1.357274|1.235471|0.188894|0.136452|0.179747|0.500000|
|4.049154|5.658909|8.785330|17.788008|55.336629|5.399295|3.842023|4.697386|2.879323|4.693049|2.601156|0.073573|2.675726|3.144131|2.079888|2.151467|1.999377|1.726125|2.233615|0.041980|0.045884|1.710356|1.975759|2.187583|3.470213|2.361158|4.233759|2.086272|2.037972|1.793717|1.644400|1.666854|1.859272|3.296660|1.666490|2.929175|1.515720|1.512791|1.369171|0.107148|0.095734|0.105736|0.204234|0.500000|
|4.737925|5.756989|4.352837|4.390585|45.281091|8.885450|17.633720|12.588387|7.435120|13.747979|4.728783|0.119007|4.186908|5.036484|3.566700|3.733828|3.655492|2.872939|3.387918|0.061813|0.068420|2.490593|2.956331|3.207137|5.081990|3.041640|4.965619|2.329663|2.113103|1.834331|1.739168|1.852053|2.140330|4.051989|2.061955|3.783692|1.791056|1.714802|1.511722|0.107397|0.143821|0.117427|0.098583|0.100273|0.500000|
|6.759053|6.971462|4.615549|4.153904|36.439342|8.940947|17.613585|12.381612|6.406325|10.662416|4.400797|0.120246|3.610458|4.277041|3.157020|3.553913|3.692998|2.891425|3.444757|0.062635|0.071618|2.464831|2.910600|2.688823|4.315899|2.533524|4.301049|2.068969|1.880174|1.660123|1.594379|1.703510|1.943615|3.712725|1.930483|3.590120|1.686175|1.602264|1.422849|0.144758|0.245585|0.154598|0.107031|0.093757|0.304336|0.500000|
|4.664681|5.554760|4.366756|4.352692|41.028877|7.433709|9.029791|26.068975|9.381718|10.858453|7.515157|0.237938|5.807227|5.765666|3.945952|4.791067|4.282475|3.199352|4.018097|0.070958|0.083948|3.072574|3.994359|3.395787|5.121439|3.250130|5.822113|2.693508|2.374245|2.046961|1.960327|2.127545|2.502543|4.853503|2.454342|4.550266|2.084895|1.971086|1.710519|0.119836|0.140232|0.104456|0.100498|0.100599|0.182323|0.197445|0.500000|
|2.454394|2.776113|2.569031|2.772580|24.583368|3.296446|3.616210|6.573105|5.616197|8.081009|8.738021|0.224336|17.619393|12.319803|6.173932|6.529306|4.333897|3.524746|4.800570|0.084406|0.093842|4.387724|6.384086|6.480443|8.376152|6.115781|12.969048|5.241810|3.954022|3.198320|3.103133|3.620598|4.849081|10.305195|4.532279|8.086410|3.454703|3.199002|2.563228|0.065794|0.070711|0.060698|0.063296|0.071733|0.097166|0.087722|0.142270|0.500000|
|2.805525|3.319653|3.033093|3.376991|33.078016|4.219603|4.719564|8.666919|7.453662|10.574766|8.700027|0.193502|17.599692|12.278183|5.886309|5.691073|4.143712|3.267091|4.149471|0.073995|0.081091|3.485998|4.636876|6.777552|8.572502|6.770242|11.578483|4.474923|3.645369|2.910327|2.717205|3.009358|3.847178|7.464419|3.405044|6.034379|2.762591|2.639090|2.191458|0.072970|0.080408|0.069274|0.072473|0.085630|0.131825|0.106873|0.173558|0.303419|0.500000|
|1.985994|2.124917|1.928147|2.008503|17.213245|2.458855|2.876436|4.722337|4.526799|8.290893|5.694777|0.127161|5.898926|12.486909|17.629611|8.619800|6.182503|6.034776|7.423777|0.131964|0.122819|6.853669|7.154847|7.284143|13.358467|4.665458|7.434551|3.671378|2.929770|2.581164|2.661509|3.184311|3.909378|9.020199|4.856109|10.125626|3.626815|3.109131|2.529782|0.052407|0.058911|0.050813|0.048562|0.052098|0.082566|0.074667|0.090668|0.144979|0.129090|0.500000|
|2.268721|2.444908|2.168706|2.255280|19.953183|2.911677|3.590017|5.866526|6.170768|13.118583|6.599523|0.135096|6.223976|12.397165|17.611986|8.749784|7.153344|5.867107|6.184571|0.109321|0.108809|4.824725|5.514411|6.780114|11.784396|4.530403|6.799805|3.209304|2.663462|2.315149|2.305658|2.633028|3.178428|6.696228|3.460934|6.752310|2.775185|2.502498|2.104662|0.058581|0.068125|0.058033|0.053896|0.057582|0.107314|0.092277|0.105537|0.135193|0.146107|0.302027|0.500000|
|2.625101|2.691837|2.289815|2.278635|19.581459|3.137931|4.102818|6.772431|7.014239|14.551200|6.609095|0.150916|4.682818|6.685859|6.889892|8.782549|17.649301|8.987502|7.622157|0.127002|0.143957|4.859099|5.519674|3.808987|6.431000|3.047877|5.017413|2.445503|2.102109|1.873094|1.875071|2.107282|2.447329|5.066158|2.746695|5.501107|2.280381|2.052577|1.775929|0.067675|0.082506|0.066351|0.057227|0.057027|0.115754|0.114469|0.119457|0.109262|0.113706|0.154664|0.217638|0.500000|
|2.691590|2.702947|2.301445|2.255937|18.832211|3.057620|3.835934|6.633018|6.100884|10.021182|6.816017|0.185071|4.501096|5.828164|5.448318|8.797089|17.487628|8.905807|9.446366|0.144684|0.207276|5.703835|6.851141|3.319078|5.466448|2.774240|4.823417|2.384175|2.047992|1.840080|1.858469|2.100290|2.423329|5.068281|2.802812|5.727120|2.323813|2.070284|1.793335|0.071398|0.085021|0.066785|0.058062|0.056479|0.100570|0.108930|0.127479|0.112711|0.106708|0.130627|0.144291|0.303607|0.500000|
|1.966377|2.015256|1.792858|1.806901|15.015902|2.269448|2.711982|4.290809|3.968094|7.587595|4.427693|0.107790|3.778293|6.018573|6.646811|6.733720|8.755275|17.624745|12.434831|0.224305|0.181225|6.950542|5.761132|3.720465|6.833190|2.886930|4.793591|2.455089|2.093901|1.912642|1.975661|2.272980|2.591000|5.544572|3.216033|6.824477|2.656489|2.303506|1.988884|0.051961|0.059779|0.050668|0.045722|0.046472|0.076782|0.074588|0.081481|0.095291|0.089560|0.201179|0.186918|0.212723|0.173166|0.500000|
|2.069363|2.060858|1.809496|1.785965|14.569864|2.276990|2.735099|4.263809|3.767774|7.040807|4.007006|0.103827|3.234354|4.700510|4.602091|5.455177|8.770465|17.623006|12.361428|0.222808|0.224287|5.569407|4.892808|2.913400|5.172279|2.398625|4.078285|2.095203|1.823267|1.676862|1.722225|1.947859|2.184689|4.553365|2.635796|5.482495|2.243256|1.975125|1.739146|0.054966|0.064010|0.053263|0.046466|0.045634|0.075604|0.078048|0.081512|0.082861|0.078797|0.126629|0.130121|0.213006|0.215101|0.301251|0.500000|
|1.810121|1.887858|1.722521|1.762712|14.522528|2.112484|2.412643|3.922382|3.494232|6.076666|4.444744|0.113447|4.214412|6.747480|6.555608|6.617120|5.668518|6.892386|12.380751|0.224685|0.180814|17.696350|8.753144|4.227172|7.557910|3.290102|5.807963|3.079562|2.524949|2.324955|2.488456|3.022698|3.494697|8.235467|5.285284|13.487042|3.976894|3.183504|2.627791|0.048726|0.053793|0.046306|0.044089|0.045966|0.066858|0.064529|0.078430|0.116614|0.094959|0.241100|0.144755|0.126875|0.131739|0.207310|0.142395|0.500000|
|1.804966|1.861159|1.704039|1.726721|13.933305|2.045075|2.293783|3.742611|3.180319|5.300584|4.078377|0.113975|3.744046|5.326224|4.600233|5.433341|4.886346|5.572881|12.321970|0.221734|0.224027|17.653208|8.788453|3.339607|5.717151|2.809797|5.216158|2.808275|2.344907|2.188960|2.355632|2.836089|3.192904|7.311419|4.802222|12.025682|3.794916|3.039664|2.558039|0.049363|0.053566|0.045911|0.043963|0.045086|0.061943|0.061981|0.077324|0.109493|0.085805|0.142671|0.105952|0.107490|0.128732|0.142928|0.126292|0.303324|0.500000|
|2.328643|2.423015|2.165512|2.182313|17.996775|2.713542|3.113574|5.508485|4.742131|7.161259|7.066118|0.226956|5.443311|6.618881|5.487987|8.790904|6.840208|5.699578|9.392751|0.144118|0.204787|8.912831|17.495328|3.721574|5.885905|3.172937|5.969235|2.992374|2.478980|2.224873|2.293899|2.687000|3.168410|7.031910|3.960760|8.493222|3.107632|2.675577|2.243832|0.063669|0.069960|0.057634|0.054978|0.055864|0.081092|0.083173|0.117762|0.159508|0.118395|0.142019|0.123052|0.139874|0.201671|0.132645|0.127951|0.173336|0.216691|0.500000|
|2.115650|2.263574|2.069377|2.144648|17.986140|2.574532|2.902865|5.047094|4.468779|6.966495|6.885740|0.186212|6.939463|9.224141|7.010404|8.718878|5.515509|4.898415|7.656199|0.127694|0.143695|9.099154|17.641375|5.072125|7.744894|4.143800|8.024494|3.998393|3.114359|2.744586|2.867022|3.520075|4.412291|10.969052|5.973528|13.326094|4.154534|3.459962|2.748439|0.057332|0.062308|0.052976|0.052320|0.055666|0.078134|0.075144|0.105886|0.222953|0.139076|0.193472|0.140353|0.122969|0.139640|0.129331|0.107870|0.216329|0.214700|0.302797|0.500000|
|2.182717|2.540214|2.443381|2.778650|25.512554|3.056962|3.234172|5.005112|4.119383|7.078357|4.374015|0.104601|6.447173|9.329394|4.600552|3.805653|3.021389|2.627760|3.371454|0.062720|0.064518|2.829331|3.351315|8.871637|11.148457|17.594501|16.791703|6.033784|5.054820|3.732576|3.285140|3.503460|4.532838|7.827830|3.414343|5.657274|2.884822|2.896742|2.402147|0.056974|0.061379|0.056037|0.059979|0.074253|0.095925|0.076959|0.098383|0.160168|0.217636|0.113943|0.121123|0.084624|0.076275|0.075786|0.064532|0.081818|0.071286|0.083526|0.103030|0.500000|
|1.825857|2.061815|1.994691|2.216535|19.166104|2.392602|2.534090|3.862665|3.198224|5.642053|3.503928|0.085719|4.752327|7.793800|4.209670|3.360460|2.719793|2.492818|3.265736|0.062031|0.061599|2.783071|3.120912|9.026489|13.845230|17.650970|16.390826|7.739609|6.389420|4.679312|4.118589|4.405762|5.751698|9.189857|3.920530|6.183997|3.386019|3.499204|2.849326|0.048183|0.051526|0.047403|0.050059|0.060028|0.074481|0.062603|0.076564|0.127638|0.136736|0.114364|0.109473|0.075061|0.068061|0.073659|0.061210|0.083385|0.071047|0.076454|0.097617|0.300668|0.500000|
|1.693927|1.920832|1.935822|2.183071|17.814983|2.152619|2.149259|3.228532|2.484712|4.184906|2.730892|0.072237|3.501433|4.751409|2.786312|2.521710|2.104351|1.939167|2.640533|0.050542|0.051420|2.238348|2.507785|4.088134|6.392739|5.875540|13.078884|9.011844|17.732725|8.862687|5.645446|4.941615|5.679470|7.601726|3.350828|5.106841|3.162052|3.582174|3.043482|0.045671|0.046753|0.043997|0.049375|0.061280|0.060832|0.053504|0.067131|0.104882|0.103092|0.075774|0.071578|0.057012|0.055168|0.055314|0.048665|0.064396|0.059921|0.064970|0.079319|0.150751|0.174401|0.500000|
|1.401483|1.549365|1.561817|1.717540|13.496002|1.692909|1.696611|2.519893|1.937456|3.301405|2.131154|0.057340|2.560277|3.557366|2.236583|2.055177|1.766478|1.682449|2.338699|0.045653|0.045626|1.972656|2.114186|2.974971|5.004896|3.639445|7.508194|5.648244|8.912558|17.742053|8.948221|5.633413|4.969202|6.526827|3.146248|4.699915|3.293893|4.095511|3.802009|0.038158|0.038784|0.036713|0.040596|0.048350|0.047714|0.043276|0.052455|0.076912|0.071995|0.063010|0.057683|0.047489|0.046610|0.048132|0.042672|0.057124|0.054159|0.055217|0.066273|0.091592|0.110696|0.213794|0.500000|
|1.305798|1.418169|1.407734|1.516423|11.887101|1.541771|1.573350|2.363250|1.845008|3.151086|2.075347|0.056120|2.431466|3.459409|2.256132|2.082297|1.796647|1.756746|2.504691|0.049531|0.048586|2.147102|2.222987|2.841492|4.933260|3.175987|6.496601|4.944681|5.658021|8.975229|17.758443|8.885270|5.652116|7.472934|3.909724|5.585651|4.664201|6.891056|7.178059|0.035702|0.036519|0.034157|0.036748|0.042110|0.044003|0.040669|0.049185|0.073876|0.065497|0.065736|0.057334|0.047551|0.047290|0.050489|0.044420|0.062940|0.060249|0.057675|0.070311|0.077298|0.094407|0.124211|0.216304|0.500000|
|1.371622|1.451568|1.391388|1.454423|11.537932|1.582121|1.682147|2.604178|2.113566|3.613565|2.504830|0.067916|2.757247|4.094054|2.947451|2.779954|2.401306|2.504569|3.869064|0.078781|0.073005|3.564766|3.286471|3.106856|5.587373|2.914531|5.683679|3.660471|3.149581|3.276942|4.114859|5.584258|4.992015|10.187287|8.886739|13.059846|17.768960|9.001677|6.997202|0.037553|0.039315|0.035581|0.036237|0.039259|0.046598|0.044353|0.053930|0.084030|0.068419|0.093133|0.071702|0.060715|0.062405|0.072582|0.061908|0.109193|0.107312|0.082474|0.105274|0.069889|0.080189|0.074602|0.078502|0.109226|0.500000|
|1.215308|1.288877|1.254925|1.318528|10.293507|1.390666|1.450493|2.196524|1.741683|2.992767|1.992152|0.054313|2.206566|3.203076|2.247891|2.118513|1.871406|1.918148|2.857829|0.058232|0.055058|2.476234|2.378965|2.499104|4.499671|2.490410|4.859639|3.255415|3.073891|3.502750|4.686659|5.484895|4.159134|7.085922|4.715635|6.996112|7.365189|8.897229|17.618395|0.033368|0.034474|0.031773|0.032926|0.036043|0.040295|0.038235|0.045570|0.066595|0.056941|0.068386|0.056563|0.048497|0.049272|0.055324|0.048584|0.073709|0.072694|0.061549|0.074216|0.060898|0.070879|0.072855|0.086871|0.142013|0.222577|0.500000|
|1.240780|1.326491|1.304743|1.381786|10.736012|1.429253|1.471198|2.224414|1.741372|2.963795|1.986139|0.054536|2.240802|3.174339|2.159916|2.048467|1.791334|1.792245|2.636419|0.052860|0.051352|2.277244|2.275874|2.490614|4.365978|2.595989|5.245805|3.657584|3.630080|4.438254|6.405006|6.648171|4.575073|7.094886|4.275066|6.188695|5.971454|8.890261|17.560332|0.034154|0.034938|0.032403|0.034253|0.038056|0.040753|0.038522|0.046513|0.068597|0.058742|0.064102|0.054383|0.046660|0.047510|0.051190|0.045439|0.066466|0.066150|0.059587|0.071745|0.063796|0.073988|0.084529|0.110316|0.216526|0.152295|0.301197|0.500000|
|1.213669|1.298156|1.271709|1.348711|10.568507|1.406709|1.459647|2.193989|1.737190|3.003479|1.961481|0.052857|2.221377|3.255373|2.228982|2.051608|1.801591|1.820266|2.640372|0.053325|0.050700|2.265157|2.231350|2.632966|4.777090|2.713514|5.254895|3.667685|3.637676|4.443502|6.408023|6.653386|4.583429|7.097023|4.273465|6.178139|5.974610|8.893193|17.561423|0.033172|0.034271|0.031823|0.033293|0.037071|0.040873|0.038214|0.045295|0.066448|0.058317|0.067182|0.056671|0.047339|0.047142|0.052895|0.046114|0.067818|0.064586|0.057352|0.069640|0.065856|0.079858|0.084664|0.110364|0.215996|0.152385|0.301225|0.301868|0.500000|
1974.002584
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