Version2.0
2020-02-01T08:08:17Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
19-Oct-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC[C@@H]([C@H]1c2cc(c(cc2CC[NH+]1Cc3ccccc3C)OC)OC)NS(=O)(=O)c4ccc(cc4)Cl C35674896
RHF
6-31G(d)
(6D,7F)
CC[C@@H]([C@H]1c2cc(c(cc2CC[NH+]1Cc3ccccc3C)OC)OC)NS(=O)(=O)c4ccc(cc4)Cl
C01[X(C28H34Cl1N2O4S1)]
204
C1
616
CC[C@@H]([C@@H]1[NH+](CCc2c1cc(OC)c(c2)OC)Cc1ccccc1C)NS(=O)(=O)c1ccc(cc1)Cl
CC[C@@H]([C@@H]1[NH+](CCc2c1cc(OC)c(c2)OC)Cc1ccccc1C)NS(=O)(=O)c1ccc(cc1)Cl
CC[C@H](N[S](=O)(=O)c1ccc(Cl)cc1)[C@@H]2[NH+](CCc3cc(OC)c(OC)cc23)Cc4ccccc4C
InChIKey=HWCNJCAVAZETFO-LBNVMWSVSA-O
InChI=1S/C28H33ClN2O4S/c1-5-25(30-36(32,33)23-12-10-22(29)11-13-23)28-24-17-27(35-4)26(34-3)16-20(24)14-15-31(28)18-21-9-7-6-8-19(21)2/h6-13,16-17,25,28,30H,5,14-15,18H2,1-4H3/p+1/t25-,28+/m0/s1
InChI=1/C28H33ClN2O4S/c1-5-25(30-36(32,33)23-12-10-22(29)11-13-23)28-24-17-27(35-4)26(34-3)16-20(24)14-15-31(28)18-21-9-7-6-8-19(21)2/h6-13,16-17,25,28,30H,5,14-15,18H2,1-4H3/p+1/t25-,28+/m0/s1/fC28H34ClN2O4S/h31H/q+1
CC[C@@H]([C@H]1c2cc(c(cc2CC[NH+]1Cc3ccccc3C)OC)OC)NS(=O)(=O)c4ccc(cc4)Cl
C01[X(C28H34Cl1N2O4S1)]
204
C01
616
CC[C@@H]([C@@H]1[NH+](CCc2c1cc(OC)c(c2)OC)Cc1ccccc1C)NS(=O)(=O)c1ccc(cc1)Cl
CC[C@@H]([C@@H]1[NH](CCc2c1cc(OC)c(c2)OC)Cc1ccccc1C)N[S@](=O)(c1ccc(cc1)Cl)O
CC[C@H](N[S](O)(=O)c1ccc(Cl)cc1)[C@@H]2[NH](CCc3cc(OC)c(OC)cc23)Cc4ccccc4C
InChIKey=CPHWGONEFDFLGX-VWLOTQADSA-N
InChI=1S/C29H32Cl2N3O2/c30-21-8-11-23(12-9-21)36-24-7-5-6-20(16-24)25(18-29(35)33-15-4-2-1-3-14-32)27-19-34-28-13-10-22(31)17-26(27)28/h5-13,16-17,19,25,34H,1-4,14-15,18H2,32H3,(H,33,35)/t25-/m0/s1
InChI=1/C29H32Cl2N3O2/c30-21-8-11-23(12-9-21)36-24-7-5-6-20(16-24)25(18-29(35)33-15-4-2-1-3-14-32)27-19-34-28-13-10-22(31)17-26(27)28/h5-13,16-17,19,25,34H,1-4,14-15,18H2,32H3,(H,33,35)/t25-/m0/s1/f/h33H
4444.8500693959
-2345.1565956
1-A
22940.8083
140
476
616
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10.44392
1.9141 -7.1626 4.4482
8.6460
|XX|YY|ZZ|XY|XZ|YZ|
-167.0911 -185.3897 -210.5950 -6.5384 1.4291 5.2907
|XX|YY|ZZ|XY|XZ|YZ|
20.6009 2.3022 -22.9031 -6.5384 1.4291 5.2907
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
192.1463 -138.1407 6.4048 -23.6315 -16.4762 65.9420 30.2347 14.7191 -18.6011 -42.5544
|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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204
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7.9118 14.1102 21.5674 32.6782 39.5453 43.8538 48.5524 51.4774 60.1535 76.1851 79.0720 96.2449 103.0342 120.5007 131.6470 139.4998 148.5486 152.6403 157.3580 173.8838 178.7259 185.4039 206.0189 223.2801 231.7581 252.3544 267.5220 271.3844 277.1056 288.8765 296.5753 314.8169 321.9147 329.9361 347.9115 381.0490 390.3566 399.5016 416.8817 422.8757 447.4850 450.3734 454.3035 480.8828 492.6294 503.8003 509.7581 519.5289 524.1249 538.3212 555.3838 560.3781 576.3706 604.6270 616.7016 626.2337 663.6875 669.6155 687.2242 698.3161 712.3170 762.4621 777.2049 783.5567 791.6447 805.1507 811.7063 814.1899 836.5823 846.6380 852.8016 867.1585 873.1376 907.8755 938.2485 941.8012 948.4142 953.3027 957.9275 972.5105 993.2384 995.7636 999.1799 1038.2897 1058.9544 1064.6266 1072.1980 1089.8807 1091.5020 1100.0751 1106.4497 1111.1717 1116.8664 1135.0535 1140.1203 1144.1234 1156.5598 1168.1727 1170.0565 1171.7617 1184.3271 1188.7208 1202.3860 1210.8422 1212.9788 1231.7348 1238.5871 1253.6567 1259.8736 1266.9519 1289.3519 1290.2547 1292.1133 1292.9820 1298.5237 1303.1907 1308.4028 1331.2797 1333.2324 1334.6118 1350.2320 1356.3564 1380.8186 1395.5105 1405.5581 1420.5061 1425.2016 1441.5595 1446.9877 1448.7706 1460.4157 1472.5210 1494.2693 1502.6208 1512.2478 1531.1134 1537.2351 1543.8543 1551.1970 1556.3277 1568.4862 1574.1654 1577.8960 1592.0639 1601.3298 1607.7735 1616.3276 1627.0387 1632.2315 1635.9720 1636.6389 1641.2097 1642.6742 1646.4678 1649.4163 1649.7520 1651.5173 1651.7662 1655.1780 1655.4417 1655.7194 1659.0228 1670.4787 1711.2155 1760.7145 1777.1567 1784.8790 1799.5767 1801.3841 1809.1726 3176.4163 3178.8691 3212.0971 3213.6222 3214.6151 3216.4554 3264.9837 3266.9790 3269.8738 3272.4008 3280.0087 3280.5676 3291.4749 3297.1901 3299.1839 3302.5999 3306.7054 3340.3007 3351.2505 3351.4988 3353.8960 3359.8411 3370.7192 3381.9712 3386.7302 3391.6647 3401.4307 3401.6486 3404.3640 3405.3942 3418.5168 3419.5287 3746.0949 3778.1167
9.4617 5.3974 6.4495 3.9523 3.6638 4.0735 8.2402 4.5329 3.8110 3.8007 3.1534 2.7764 2.6532 4.0834 3.7673 5.1001 1.2667 3.5665 4.7979 3.4783 3.1121 4.5510 3.2903 1.9630 2.4780 1.6118 1.7077 2.4887 8.9949 3.7457 1.8357 3.7056 6.4956 2.5368 2.5620 4.1609 4.1429 4.0642 3.6480 3.0372 3.0993 3.3059 2.9619 4.0698 3.8692 3.9680 3.6906 3.3264 5.4320 4.4239 3.6425 4.1239 4.2574 4.1172 5.1990 4.9178 4.4399 4.0735 7.0582 3.9444 8.9659 6.4467 3.6253 3.8124 4.4642 3.4422 2.9477 2.9771 4.2782 2.5541 1.7183 1.9372 2.4980 2.8497 2.2919 1.8251 1.6836 1.6188 2.3795 1.4148 1.6542 1.3186 1.7974 1.9009 2.1771 2.4476 3.3289 1.5060 1.6492 1.3698 2.7545 3.5767 1.3576 3.9174 1.3529 3.0342 2.3531 1.9150 2.2431 1.9410 4.9056 5.5319 1.9241 2.5033 2.6326 2.1243 1.8863 3.3640 3.3284 2.9862 2.5663 3.0137 1.2690 1.2670 1.2847 2.3642 1.2845 1.7042 1.5259 1.5908 1.7369 2.0570 1.9213 1.2703 2.4619 1.3663 1.4191 3.1816 1.3606 1.5475 1.3165 1.3077 1.3738 1.4058 3.6317 1.3639 1.3548 1.3000 2.5491 1.1878 1.5445 1.4886 1.2772 1.2389 1.4034 1.3914 1.7633 1.0827 1.2303 1.0816 1.0985 1.3619 1.1810 1.1093 1.0629 1.1030 1.0475 1.0472 1.0610 1.0597 1.1083 2.1166 2.1119 3.2172 6.5062 5.4059 5.1181 7.6540 5.3552 5.3434 1.0670 1.0641 1.0693 1.0351 1.0352 1.0390 1.0861 1.0794 1.0939 1.0979 1.1081 1.1081 1.0638 1.0971 1.1006 1.0676 1.1023 1.0879 1.1018 1.1018 1.1102 1.0906 1.0904 1.1032 1.0939 1.0915 1.0987 1.0917 1.0909 1.0909 1.0965 1.0973 1.0770 1.0754
0.0003 0.0006 0.0018 0.0025 0.0034 0.0046 0.0114 0.0071 0.0081 0.0130 0.0116 0.0152 0.0166 0.0349 0.0385 0.0585 0.0165 0.0490 0.0700 0.0620 0.0586 0.0922 0.0823 0.0577 0.0784 0.0605 0.0720 0.1080 0.4069 0.1842 0.0951 0.2164 0.3966 0.1627 0.1827 0.3560 0.3719 0.3822 0.3735 0.3200 0.3657 0.3951 0.3602 0.5545 0.5532 0.5934 0.5650 0.5290 0.8792 0.7553 0.6620 0.7630 0.8333 0.8868 1.1650 1.1363 1.1523 1.0761 1.9640 1.1333 2.6804 2.2081 1.2902 1.3791 1.6484 1.3147 1.1443 1.1628 1.7641 1.0787 0.7363 0.8582 1.1220 1.3839 1.1887 0.9538 0.8923 0.8668 1.2865 0.7884 0.9615 0.7703 1.0573 1.2074 1.4384 1.6345 2.2548 1.0540 1.1577 0.9767 1.9868 2.6019 0.9978 2.9736 1.0361 2.3401 1.8545 1.5397 1.8093 1.5702 4.0540 4.6056 1.6389 2.1624 2.2821 1.8989 1.7050 3.1150 3.1127 2.8241 2.5136 2.9559 1.2483 1.2480 1.2763 2.3656 1.2956 1.7796 1.5981 1.6695 1.8657 2.2296 2.1583 1.4575 2.8656 1.6244 1.6982 3.8954 1.6785 1.9138 1.6544 1.6707 1.8073 1.8702 4.8934 1.8838 1.8863 1.8257 3.6138 1.6950 2.2387 2.1734 1.8736 1.8501 2.1203 2.1191 2.7141 1.6887 1.9311 1.7056 1.7337 2.1613 1.8776 1.7718 1.7038 1.7687 1.6833 1.6834 1.7126 1.7111 1.7900 3.4323 3.4722 5.5505 11.8839 10.0594 9.6067 14.6042 10.2385 10.3045 6.3427 6.3353 6.4999 6.2984 6.3028 6.3333 6.8217 6.7877 6.8911 6.9271 7.0237 7.0262 6.7902 7.0273 7.0582 6.8609 7.1015 7.1520 7.2904 7.2915 7.3581 7.2533 7.2996 7.4346 7.3923 7.3979 7.4893 7.4426 7.4492 7.4540 7.5495 7.5595 8.9048 9.0442
0.3787 0.5207 0.1400 0.3859 0.3670 0.0703 1.0381 0.3747 0.9551 0.5263 14.7092 0.2010 0.7916 0.8907 0.2524 4.3097 1.1270 3.7912 0.7911 2.3100 1.1781 1.1906 2.0910 0.4549 2.5771 0.6239 0.9366 1.2564 3.6399 8.6320 1.6462 0.2972 0.1563 1.1630 0.3196 1.9351 3.5512 4.4168 10.1052 2.1008 5.7141 5.2096 0.0662 2.2781 14.8487 4.2349 11.7789 2.5843 20.6444 18.3206 1.4059 4.7563 2.6937 2.0605 63.8620 13.0131 1.8147 30.0719 1.1375 5.9751 151.7808 9.4442 7.8657 2.5508 0.2357 7.8355 36.1259 74.6230 90.9496 23.0109 7.3829 50.5365 43.8878 29.1898 132.0377 23.3362 18.4443 8.5118 55.3356 5.2056 57.0953 1.2210 21.5227 1.5206 10.2025 32.8987 67.3117 7.7877 3.1174 4.2846 118.7474 6.9489 0.2953 34.5963 0.1649 14.5981 0.8638 9.0583 13.6672 1.6371 26.0451 66.9034 2.2036 34.0298 84.9704 4.3392 0.6164 170.0880 88.4933 69.6807 107.4074 46.3307 2.5290 4.4861 14.4781 1.8388 4.2734 8.0301 9.9280 3.8443 2.0642 122.2727 59.6182 60.6606 177.3298 30.4816 42.5775 126.9037 11.4390 29.8204 19.6157 25.7786 51.8630 6.1183 335.8900 50.2020 22.5378 4.9384 31.0264 58.6603 28.4146 29.1733 18.3732 79.7512 58.3115 18.2619 0.7364 0.3358 43.6960 10.3767 8.2869 1.5585 17.7562 6.0531 24.3767 3.0457 1.4919 14.1864 30.7355 53.8443 14.9710 39.0625 9.5301 414.3988 7.4686 1.9363 103.8203 12.9839 82.6102 6.5207 63.6609 18.9553 31.2462 69.2519 7.9983 23.0489 5.3370 16.6751 6.5240 16.6101 21.1632 67.2402 12.0573 27.0131 27.2308 1.3834 14.6760 0.8258 4.1221 50.3800 5.2325 11.4120 2.4557 0.9961 12.6901 3.6474 12.0998 7.5841 0.3593 0.1900 0.1215 0.5451 35.2875 26.1574
0.8178 0.7277 1.6095 0.8584 4.3091 3.5759 3.3063 6.0906 1.2240 1.0678 0.2355 1.2930 0.9731 2.0616 1.1121 0.2937 0.7373 0.4185 0.5399 0.9474 1.6845 1.3308 1.1640 0.8400 0.8296 0.6681 0.8711 1.7131 5.1985 3.3461 0.8138 0.5758 0.3925 0.7289 0.5447 3.6438 1.8668 1.2202 0.4403 1.3001 0.5714 0.2488 0.0591 2.3062 1.0656 2.0429 3.0358 1.2110 0.5456 0.5049 0.5115 1.9878 2.6670 5.9119 0.5909 3.7718 1.2503 1.9958 7.4549 2.0576 5.5955 6.0894 6.1066 4.9463 3.4952 1.6272 3.9104 13.5852 4.6089 20.8683 9.9128 3.4484 10.9990 0.8217 3.0703 4.0777 2.1010 0.8016 2.4092 2.7758 2.0457 2.3697 2.5239 0.9061 4.1283 5.6470 4.9051 0.6717 2.0169 0.3290 2.8646 0.7249 0.1178 10.3259 0.3126 20.9127 13.3837 5.5090 7.0287 3.4596 6.1346 21.0273 0.1461 23.3582 3.3421 8.4952 4.5771 2.4798 14.7163 15.3702 5.6750 3.8126 3.9311 3.2202 3.3525 1.4743 1.3255 5.6982 4.9435 8.3894 9.4881 12.9600 2.9684 6.1699 5.1021 5.5270 4.2671 4.7629 10.1591 2.9449 4.8323 5.5423 4.6182 2.8613 78.4550 9.5132 11.8140 3.3066 0.2148 11.1305 5.0670 9.5045 0.7908 8.7880 3.9439 1.9343 0.8549 16.1263 13.2176 4.9665 16.5221 1.7397 10.7284 0.8220 15.4822 8.4470 21.4751 24.8592 18.1829 7.4400 7.8144 0.1493 1.8778 28.1636 2.6030 18.9733 93.9743 36.4669 98.1304 34.8498 35.2947 114.0692 72.7763 12.0748 186.5741 113.1642 20.8650 80.7076 75.7395 73.0331 50.0755 24.1452 55.8909 79.0891 37.4771 59.4327 62.2059 46.7299 55.5340 252.9672 66.7179 29.7364 77.9565 75.6594 82.7748 39.1271 238.6496 93.1673 1.3621 75.0025 9.0463 194.6440 18.5379 30.0320
0.7350 0.7468 0.7414 0.7065 0.7487 0.7357 0.7074 0.7398 0.7454 0.7412 0.6963 0.6224 0.6089 0.5492 0.6441 0.2380 0.5793 0.3974 0.6136 0.5977 0.6142 0.2112 0.7284 0.3448 0.5227 0.4104 0.3558 0.4688 0.3435 0.5696 0.6742 0.7045 0.4620 0.5357 0.7361 0.1225 0.1494 0.5214 0.7439 0.7500 0.7483 0.5628 0.2050 0.4452 0.7499 0.7247 0.7487 0.4353 0.7446 0.5186 0.4417 0.4610 0.0877 0.5968 0.7144 0.2004 0.6002 0.6457 0.7366 0.4198 0.3640 0.1635 0.0428 0.0375 0.7117 0.5153 0.7192 0.0857 0.2314 0.0435 0.0701 0.1288 0.2790 0.3119 0.7485 0.1046 0.5637 0.6904 0.0461 0.7388 0.6107 0.7468 0.4887 0.6467 0.4622 0.7418 0.7001 0.1409 0.1447 0.7372 0.6616 0.7409 0.6943 0.3685 0.4654 0.2546 0.1445 0.6313 0.5973 0.5142 0.7356 0.1584 0.4083 0.1677 0.0087 0.5652 0.7483 0.2423 0.0941 0.1456 0.2119 0.2471 0.7423 0.7491 0.3185 0.4881 0.2596 0.6522 0.2125 0.3086 0.1678 0.0939 0.6682 0.7087 0.6888 0.6673 0.7484 0.7408 0.5774 0.5700 0.4510 0.7208 0.7458 0.1057 0.1803 0.3911 0.2507 0.7378 0.5017 0.4684 0.6582 0.4265 0.7490 0.6085 0.5572 0.7334 0.5850 0.7500 0.7269 0.5506 0.7423 0.7470 0.7473 0.5099 0.7500 0.7390 0.7497 0.7496 0.7499 0.1915 0.7442 0.7450 0.6481 0.1702 0.7466 0.4959 0.5166 0.3185 0.7393 0.6829 0.6004 0.0507 0.1321 0.1791 0.0196 0.0175 0.2349 0.2902 0.6088 0.7489 0.7497 0.7497 0.0709 0.3460 0.5745 0.0527 0.7480 0.0980 0.7407 0.3976 0.5052 0.3365 0.5228 0.4701 0.6635 0.2278 0.1670 0.1831 0.6386 0.7500 0.5234 0.1445 0.1438 0.1825
0.8473 0.8550 0.8515 0.8280 0.8563 0.8477 0.8286 0.8504 0.8542 0.8514 0.8209 0.7672 0.7569 0.7090 0.7835 0.3845 0.7336 0.5687 0.7605 0.7482 0.7610 0.3487 0.8429 0.5128 0.6865 0.5820 0.5249 0.6384 0.5113 0.7258 0.8054 0.8266 0.6320 0.6976 0.8480 0.2183 0.2600 0.6854 0.8532 0.8571 0.8560 0.7203 0.3402 0.6161 0.8571 0.8404 0.8563 0.6065 0.8536 0.6830 0.6128 0.6311 0.1612 0.7475 0.8334 0.3339 0.7501 0.7847 0.8483 0.5913 0.5337 0.2810 0.0820 0.0723 0.8316 0.6801 0.8367 0.1579 0.3758 0.0833 0.1311 0.2283 0.4363 0.4754 0.8561 0.1893 0.7210 0.8169 0.0881 0.8498 0.7583 0.8551 0.6566 0.7854 0.6322 0.8518 0.8236 0.2469 0.2529 0.8487 0.7963 0.8512 0.8196 0.5385 0.6352 0.4059 0.2525 0.7740 0.7479 0.6792 0.8477 0.2735 0.5799 0.2873 0.0173 0.7222 0.8560 0.3901 0.1720 0.2542 0.3497 0.3963 0.8521 0.8566 0.4831 0.6560 0.4122 0.7895 0.3505 0.4716 0.2874 0.1717 0.8011 0.8295 0.8157 0.8004 0.8561 0.8511 0.7321 0.7261 0.6216 0.8377 0.8544 0.1913 0.3055 0.5623 0.4009 0.8491 0.6682 0.6380 0.7938 0.5979 0.8565 0.7566 0.7157 0.8462 0.7382 0.8571 0.8419 0.7102 0.8521 0.8552 0.8554 0.6754 0.8571 0.8499 0.8570 0.8569 0.8571 0.3214 0.8533 0.8539 0.7865 0.2909 0.8549 0.6630 0.6812 0.4832 0.8501 0.8116 0.7503 0.0965 0.2333 0.3038 0.0385 0.0344 0.3805 0.4498 0.7569 0.8564 0.8570 0.8569 0.1324 0.5141 0.7298 0.1001 0.8559 0.1784 0.8510 0.5689 0.6713 0.5036 0.6867 0.6395 0.7977 0.3711 0.2862 0.3095 0.7795 0.8571 0.6872 0.2525 0.2514 0.3087
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 69 70
6 6 6 1 6 1 6 6 6 6 6 6 6 6 7 1 6 6 6 6 6 6 6 6 8 6 8 6 7 16 8 8 6 6 6 6 6 6 17 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 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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
13565.2212 31018.5904 39933.3990
0.99995 0.01029 0.00035 -0.01029 0.99994 0.00243 -0.00033 -0.00243 1.00000
1
0.00638 0.00279 0.00217
0.13304 0.05818 0.04519
11.38 20.30 31.03 47.02 56.90 63.10 69.86 74.06 86.55 109.61 113.77 138.48 148.24 173.37 189.41 200.71 213.73 219.62 226.40 250.18 257.15 266.75 296.42 321.25 333.45 363.08 384.90 390.46 398.69 415.63 426.71 452.95 463.16 474.70 500.57 548.24 561.64 574.79 599.80 608.42 643.83 647.99 653.64 691.88 708.78 724.86 733.43 747.49 754.10 774.52 799.07 806.26 829.27 869.92 887.30 901.01 954.90 963.43 988.76 1004.72 1024.87 1097.01 1118.22 1127.36 1139.00 1158.43 1167.86 1171.44 1203.66 1218.12 1226.99 1247.65 1256.25 1306.23 1349.93 1355.04 1364.56 1371.59 1378.24 1399.23 1429.05 1432.68 1437.60 1493.87 1523.60 1531.76 1542.65 1568.10 1570.43 1582.76 1591.93 1598.73 1606.92 1633.09 1640.38 1646.14 1664.03 1680.74 1683.45 1685.90 1703.98 1710.30 1729.97 1742.13 1745.21 1772.19 1782.05 1803.73 1812.68 1822.86 1855.09 1856.39 1859.06 1860.31 1868.29 1875.00 1882.50 1915.41 1918.22 1920.21 1942.68 1951.49 1986.69 2007.83 2022.28 2043.79 2050.55 2074.08 2081.89 2084.46 2101.21 2118.63 2149.92 2161.94 2175.79 2202.93 2211.74 2221.26 2231.83 2239.21 2256.70 2264.87 2270.24 2290.62 2303.96 2313.23 2325.53 2340.95 2348.42 2353.80 2354.76 2361.33 2363.44 2368.90 2373.14 2373.63 2376.17 2376.52 2381.43 2381.81 2382.21 2386.96 2403.45 2462.06 2533.28 2556.93 2568.04 2589.19 2591.79 2603.00 4570.15 4573.68 4621.49 4623.69 4625.11 4627.76 4697.58 4700.45 4704.62 4708.25 4719.20 4720.01 4735.70 4743.92 4746.79 4751.70 4757.61 4805.95 4821.70 4822.06 4825.51 4834.06 4849.71 4865.90 4872.75 4879.85 4893.90 4894.21 4898.12 4899.60 4918.48 4919.94 5389.80 5435.87
0.628929
0.661776
0.662720
0.560258
-2344.527666
-2344.494820
-2344.493876
-2344.596337
3.436559D-04
MUNgauss
RevisionA2.0
retrievium
01-Feb-2020
DUDE CC[C@@H]([C@H]1c2cc(c(cc2CC[NH+]1Cc3ccccc3C)OC)OC)NS(=O)(=O)c4ccc(cc4)Cl C35674896
RHF
6-31G(d)
(6D,10F)
C1
529.192782
|X|Y|Z|
123.157679 79.004999 39.129844
72.478311
26
|36.858105|
|12.435084|36.858105|
|7.423573|12.408648|36.858105|
|7.082004|8.966445|17.586031|0.500000|
|4.813402|7.299639|12.282754|0.251224|36.858105|
|4.067664|5.455433|8.956286|0.219704|17.696603|0.500000|
|4.307938|6.063557|7.503151|0.199241|12.574338|0.249669|36.858105|
|3.844258|4.788216|5.938514|0.187626|7.633405|0.200859|13.554515|36.858105|
|3.294760|3.867865|4.302965|0.133224|5.049470|0.132906|7.884517|13.884970|36.858105|
|3.107751|3.671433|3.784779|0.110369|4.431254|0.111410|6.836290|7.910984|13.419016|36.858105|
|3.329512|4.147985|4.108727|0.112716|5.001911|0.118368|7.955052|6.897029|7.901166|13.866632|36.858105|
|3.914098|5.380941|5.490309|0.141024|7.523138|0.159819|13.907519|7.929688|6.820590|7.883277|13.592851|36.858105|
|3.785922|5.301859|5.014103|0.119299|6.536577|0.139087|7.696665|5.046831|4.432103|5.008827|7.498791|12.643329|36.858105|
|3.490529|4.847453|5.124591|0.117052|7.403428|0.164761|6.825475|4.608464|3.838600|3.984584|5.161293|7.735023|12.556075|36.858105|
|4.131180|6.073687|7.499338|0.154136|12.422737|0.253421|7.473085|5.010713|3.853798|3.693386|4.408841|6.499399|7.607145|12.658650|53.358707|
|4.678981|7.130840|7.845723|0.152299|9.252938|0.193035|6.027007|4.297981|3.419840|3.319366|3.940427|5.533234|6.804896|9.356645|25.795117|0.500000|
|3.324458|4.348618|5.479695|0.123436|7.603901|0.222753|5.191412|4.067983|3.230694|3.035611|3.428544|4.504580|4.957871|7.637732|17.046989|0.259225|36.858105|
|2.833154|3.538293|4.008587|0.093382|4.905010|0.136352|3.861951|3.144667|2.649571|2.579537|2.932993|3.664317|4.300650|6.468886|10.169647|0.192668|12.609319|36.858105|
|2.389811|2.902402|3.234290|0.078632|3.978827|0.113055|3.410662|2.871556|2.493112|2.457439|2.771383|3.328548|3.836508|5.491016|7.362407|0.134527|7.665840|13.690946|36.858105|
|2.107140|2.486481|2.675589|0.066036|3.125818|0.087563|2.771231|2.390134|2.131992|2.129738|2.385829|2.769632|3.202097|4.214656|5.476761|0.106006|5.044868|7.875824|13.773505|36.858105|
|2.110031|2.456180|2.579017|0.063259|2.887443|0.079486|2.534332|2.187467|1.956959|1.959505|2.195580|2.541670|2.972415|3.778183|5.038819|0.103088|4.440497|6.849506|7.985513|13.776007|36.858105|
|2.394668|2.804386|2.921410|0.070157|3.186459|0.086393|2.701570|2.299314|2.028278|2.018054|2.271389|2.679683|3.170651|4.054218|5.713548|0.123248|5.003965|7.949161|6.931810|7.951007|13.755763|36.858105|
|2.837959|3.446828|3.696685|0.085848|4.097259|0.110330|3.277102|2.714355|2.328835|2.287169|2.592036|3.169005|3.771466|5.120626|7.928854|0.175720|7.455484|13.595460|7.893554|6.797193|7.866637|13.712520|36.858105|
|3.353241|4.030540|4.197423|0.094971|4.225120|0.110697|3.279578|2.722842|2.319505|2.259367|2.544772|3.120630|3.656176|4.597013|7.720179|0.195361|6.272675|7.439886|4.981408|4.413771|5.024515|7.619259|12.579854|36.858105|
|2.650607|2.987880|3.022643|0.088470|3.385961|0.087632|4.628443|5.315859|8.188709|14.301585|7.927403|5.194288|3.854276|3.175598|4.005434|0.075081|2.514953|2.202324|2.132192|1.888132|1.746670|1.783189|1.982195|1.955973|73.516695|
|2.408039|2.690481|2.637659|0.075244|2.920193|0.075017|3.790836|3.987273|5.235609|8.029085|6.722211|4.498706|3.652405|2.968551|3.629147|0.069059|2.291966|2.065322|2.020002|1.819247|1.692541|1.717619|1.881368|1.848334|24.122358|36.858105|
|2.864910|3.180715|3.514250|0.110882|3.889457|0.107238|5.191052|7.927429|14.285582|8.180099|5.308798|4.619760|3.384392|3.043060|4.206545|0.077816|2.720329|2.282227|2.174907|1.891204|1.743537|1.796006|2.031674|2.027322|13.202975|4.803611|73.516695|
|2.778598|3.008150|3.448811|0.112196|3.701734|0.107173|4.495433|6.724115|8.027941|5.233557|3.984490|3.785287|2.928191|2.754913|3.963069|0.073753|2.652560|2.211182|2.099282|1.825959|1.687397|1.742643|1.973935|1.981583|8.538871|3.551827|24.119695|36.858105|
|6.170529|7.742312|12.864055|0.250654|7.670339|0.201602|4.976199|4.265272|3.303573|2.950923|3.158198|3.986027|3.921808|4.331654|8.744261|0.200641|5.698115|4.258284|3.317966|2.765235|2.723115|3.173876|4.104990|5.000843|4.376423|2.196143|5.065941|2.890783|53.358707|
|4.504204|4.877158|7.158096|0.198553|5.589753|0.175517|4.098783|3.917692|3.086534|2.666390|2.724710|3.260032|3.080389|3.383507|6.241476|0.129380|4.642444|3.579168|2.950339|2.491796|2.422947|2.735677|3.382084|3.857328|4.045621|2.010307|4.955799|2.979865|15.458626|388.023441|
|4.760017|4.635496|6.207350|0.203724|4.648763|0.138737|3.786794|3.850282|3.119436|2.654373|2.636683|3.046495|2.794981|2.914436|5.041291|0.104452|3.559815|2.866869|2.450291|2.116976|2.063597|2.293283|2.737265|3.086956|4.082570|2.012880|5.154744|3.179259|10.230033|94.757561|73.516695|
|3.636620|4.163151|6.152277|0.170417|6.031063|0.223923|4.392286|4.273054|3.293352|2.794202|2.833057|3.400481|3.162111|3.602944|6.674587|0.127669|5.430389|3.958552|3.324809|2.728747|2.568835|2.828847|3.508579|3.719569|4.212624|2.074589|5.281902|3.215991|10.472623|94.471639|13.692590|73.516695|
|3.687495|3.789126|4.688653|0.123638|3.941802|0.118341|3.064456|2.896942|2.410140|2.159680|2.227851|2.604679|2.573420|2.856992|5.017601|0.107968|3.959952|3.360781|2.781963|2.430339|2.436224|2.797109|3.378926|3.997559|3.361933|1.711377|3.942179|2.345246|9.683822|77.022493|13.008035|12.895305|36.858105|
|3.618329|3.455939|3.953372|0.107301|3.249961|0.094014|2.654888|2.544502|2.175122|1.969224|2.019632|2.312462|2.286898|2.462261|4.144888|0.090400|3.140843|2.773561|2.350163|2.107086|2.141570|2.446949|2.856542|3.406806|3.110041|1.595175|3.607710|2.145033|7.427372|49.824163|11.501573|8.795748|13.729548|36.858105|
|2.981267|2.856582|3.138066|0.084350|2.698680|0.077600|2.258828|2.161206|1.885227|1.732824|1.782147|2.015754|2.023304|2.183088|3.568069|0.077819|2.749455|2.535814|2.184029|2.003711|2.067596|2.358719|2.673142|3.166498|2.769813|1.437297|3.149030|1.860456|5.548833|33.813148|7.851617|6.790503|7.965942|13.775001|36.858105|
|2.622736|2.609661|2.885631|0.076260|2.590519|0.075287|2.162130|2.052154|1.793199|1.658500|1.715282|1.943280|1.974361|2.172912|3.531859|0.076493|2.825742|2.678505|2.317685|2.147176|2.234013|2.552903|2.858433|3.337020|2.654031|1.383788|2.988839|1.757956|5.052466|30.102088|6.585180|6.541848|6.948824|7.973836|13.752174|36.858105|
|2.641198|2.736028|3.127385|0.081319|2.894755|0.085955|2.362302|2.221195|1.916267|1.765569|1.834763|2.103337|2.145140|2.423425|4.013012|0.085934|3.365233|3.182963|2.720703|2.485725|2.566725|2.946054|3.365145|3.860187|2.802917|1.456229|3.168761|1.862410|5.587790|33.777075|6.818995|7.774086|7.967713|6.839800|7.879546|13.733125|36.858105|
|3.054052|3.248635|3.931724|0.101235|3.610324|0.110124|2.827180|2.643458|2.222777|2.017453|2.097083|2.447448|2.467643|2.824385|4.894389|0.103915|4.174991|3.697658|3.064917|2.692612|2.713562|3.125187|3.757206|4.325013|3.156765|1.621055|3.636658|2.147399|7.521350|49.669860|8.817850|11.323376|13.721817|7.877188|6.840328|7.974353|13.794754|36.858105|
|2.172387|2.148114|2.303959|0.061231|2.114617|0.060834|1.816999|1.732023|1.543340|1.445094|1.493443|1.666585|1.704443|1.859406|2.922208|0.062993|2.323734|2.278654|2.027737|1.931650|2.034784|2.290180|2.458507|2.794093|2.341306|1.233303|2.593162|1.517280|3.817342|21.745198|4.960912|4.935116|4.260838|4.787795|7.070570|11.014804|7.070352|4.789684|448.794386|
|17.576063|8.779239|6.795887|0.212949|4.562150|0.110536|4.296136|4.092396|3.546365|3.251947|3.345925|3.804501|3.481186|3.183425|5.057571|0.111206|3.058670|2.583959|2.222782|1.959598|1.940051|2.164620|2.537540|2.907858|4.960773|2.488379|5.583574|3.087660|7.447882|31.659431|9.088432|6.446795|3.525462|3.486975|2.852627|2.490869|2.499177|2.893038|16.618885|0.500000|
|17.554086|8.669431|6.581615|0.171369|4.334971|0.106278|3.708605|3.355114|2.874429|2.690446|2.857368|3.340521|3.305269|3.195992|5.254248|0.123216|3.262863|2.816652|2.356235|2.091683|2.119431|2.434047|2.884740|3.518066|4.140845|2.129277|4.537048|2.531010|9.055255|34.952896|9.237215|6.668469|4.244368|4.333185|3.504626|2.994476|2.954670|3.402557|19.581504|0.302116|0.500000|
|17.584118|8.837047|5.454499|0.143896|4.018117|0.094929|3.778420|3.375551|3.016567|2.950305|3.196876|3.644460|3.626546|3.248318|4.957017|0.114636|2.952339|2.603758|2.228598|1.997068|2.016283|2.279464|2.644910|3.101661|4.562630|2.385739|4.701950|2.522991|6.392561|25.620349|6.688752|5.384247|3.111564|3.106212|2.660086|2.368526|2.364632|2.661770|16.161795|0.301759|0.303473|0.500000|
|8.922014|17.610627|8.927396|0.212002|6.989266|0.142342|7.047431|5.381606|4.472576|4.415594|5.180562|6.799262|6.330038|5.096818|7.812882|0.173223|4.018283|3.315698|2.806758|2.412868|2.353753|2.627936|3.160672|3.516943|6.218015|3.139938|6.305492|3.216810|7.676269|28.638928|6.974504|6.498748|3.173704|2.913545|2.465557|2.281539|2.394130|2.797719|15.397129|0.211674|0.172833|0.217106|0.500000|
|8.852252|17.482027|8.776349|0.174403|6.435244|0.136720|5.181026|4.015844|3.334215|3.267643|3.795529|4.934774|5.496918|5.246009|8.868567|0.243144|4.617420|3.918088|3.129614|2.698923|2.719592|3.187785|3.975301|4.867413|4.812191|2.502684|4.932804|2.619409|9.751785|31.516582|7.121273|6.839170|3.710435|3.380063|2.866117|2.665613|2.808620|3.287471|17.737099|0.173023|0.209722|0.213313|0.302924|0.500000|
|3.767053|4.499464|6.010665|0.205667|7.161675|0.217576|8.877822|17.743881|8.980649|5.626400|4.966734|5.656830|4.124371|4.021670|6.319934|0.112241|4.023431|3.070994|2.790037|2.322880|2.131468|2.247428|2.659199|2.689873|7.618389|3.328733|12.633143|7.509030|6.172939|32.002824|8.017155|9.029203|3.188880|2.768432|2.317716|2.188923|2.377122|2.870488|14.665551|0.113554|0.094015|0.089902|0.131070|0.104641|0.500000|
|3.008365|3.648300|3.481269|0.094075|4.083051|0.098130|5.673321|4.967875|5.621162|8.965741|17.757967|8.915070|6.970591|4.724215|5.259735|0.098559|3.078900|2.743949|2.633156|2.316572|2.145465|2.202295|2.464709|2.405418|12.613487|7.490612|7.608627|3.326378|3.788967|17.101706|4.134671|4.406207|2.022157|1.851848|1.654926|1.600002|1.703592|1.920775|11.309032|0.082836|0.072438|0.082502|0.124547|0.096081|0.107818|0.500000|
|3.181156|4.139117|3.902645|0.096449|4.835154|0.111264|5.702081|4.223017|3.975057|4.737187|7.138115|8.877769|17.579377|9.013193|7.584188|0.141862|4.144122|3.844008|3.624858|3.130970|2.893593|2.999287|3.414518|3.225050|6.812257|3.832207|5.567714|2.684778|4.374894|18.691341|4.292175|4.823023|2.255941|2.029112|1.823359|1.791211|1.937555|2.190365|12.607944|0.082326|0.078366|0.086798|0.134374|0.119883|0.097372|0.215762|0.500000|
|4.365035|6.282254|5.211888|0.121256|5.937412|0.125140|6.363722|4.440457|3.931621|4.368626|6.098975|8.789621|17.522215|8.840022|9.281920|0.196348|4.494623|4.002235|3.466180|2.975208|2.866092|3.144883|3.734569|3.822686|6.196864|3.351337|5.497550|2.716888|5.551960|21.989266|5.038045|5.419236|2.617568|2.362155|2.090069|2.020934|2.168571|2.477598|14.010072|0.107275|0.103741|0.119540|0.215624|0.192440|0.104083|0.163584|0.304461|0.500000|
|3.017934|3.983002|4.404307|0.105906|6.504818|0.161440|6.467716|4.653371|3.935438|4.063558|5.112190|7.085556|8.886617|17.642324|12.403042|0.183281|7.357076|6.276365|6.021532|4.459073|3.757795|3.816277|4.638864|3.966217|5.790696|3.027186|5.580916|2.839336|5.186784|22.571207|4.882822|6.264824|2.684631|2.304649|2.055894|2.063701|2.317989|2.694069|14.268803|0.078632|0.077550|0.077933|0.116391|0.114731|0.113194|0.129383|0.216004|0.173682|0.500000|
|3.220229|4.292157|4.330870|0.099531|5.526045|0.130360|4.962987|3.663333|3.163025|3.307546|4.158140|5.563811|8.772768|17.663974|12.425346|0.235306|6.933402|7.254197|6.113935|4.865564|4.483089|4.879706|6.092987|5.179313|4.883464|2.636506|4.621613|2.383994|5.342603|21.932677|4.715859|5.732674|2.727564|2.374623|2.143636|2.158498|2.406229|2.748448|15.002751|0.080370|0.083685|0.085003|0.121668|0.136208|0.091600|0.111332|0.213927|0.211964|0.301748|0.500000|
|3.509259|4.468346|5.969249|0.134036|7.267740|0.230377|4.738319|3.905547|3.076394|2.820503|3.093393|3.958056|4.160283|5.626624|12.446577|0.228535|17.703924|8.785764|5.831358|4.264580|3.953931|4.590195|6.724276|6.547480|4.195910|2.136187|4.696121|2.642289|9.755783|42.407222|7.470626|12.680348|5.069046|3.779099|3.231697|3.332273|4.098454|5.439795|21.189721|0.089765|0.098571|0.084649|0.109558|0.129703|0.112117|0.076891|0.097168|0.109554|0.147492|0.144618|0.500000|
|2.999428|3.825616|4.867602|0.116828|7.155141|0.236181|5.372497|4.370361|3.459209|3.200204|3.544489|4.560645|4.706572|6.928837|12.441850|0.183049|17.649273|8.898234|7.474431|4.849511|4.019977|4.204280|5.558693|4.658092|4.702380|2.383412|5.186980|2.855946|6.535564|30.479673|6.026783|9.572655|3.577516|2.866665|2.518961|2.586627|3.064471|3.764240|17.286565|0.078887|0.080854|0.074343|0.101739|0.108035|0.121046|0.087406|0.112247|0.113320|0.218749|0.164737|0.303466|0.500000|
|2.312156|2.805443|3.183112|0.078938|4.053298|0.118468|3.589768|3.066915|2.668737|2.616389|2.922445|3.475523|3.854470|5.429308|7.090050|0.123037|7.173359|8.910967|17.703451|8.960789|5.673704|4.981458|5.624033|4.058002|4.027660|2.130618|4.138818|2.244830|4.326400|20.623974|4.328278|5.984502|2.663142|2.248497|2.073807|2.181852|2.548579|2.896366|15.314686|0.060649|0.062716|0.059688|0.076552|0.081845|0.082711|0.076502|0.102013|0.093647|0.182948|0.154389|0.151357|0.233690|0.500000|
|1.905565|2.219907|2.380088|0.059778|2.772522|0.078196|2.533443|2.228215|2.020449|2.028153|2.250475|2.551322|2.892703|3.657523|4.653217|0.089253|4.123400|5.621148|8.921864|17.734999|8.900735|5.646173|4.913956|3.534245|3.235652|1.764534|3.218318|1.746976|3.306350|15.882522|3.429878|4.366166|2.172907|1.904306|1.819517|1.945231|2.229494|2.391776|14.225788|0.049723|0.052353|0.050417|0.060514|0.065998|0.060134|0.061169|0.080244|0.074141|0.110477|0.113727|0.098896|0.115611|0.216308|0.500000|
|1.908955|2.181151|2.260531|0.056183|2.487311|0.068444|2.228108|1.952975|1.771766|1.782822|1.983159|2.251045|2.603728|3.172347|4.187620|0.086149|3.551114|4.940730|5.662891|8.915115|17.728413|8.929816|5.622087|4.111352|2.859801|1.571179|2.834031|1.543982|3.236266|15.257317|3.302628|4.007736|2.179484|1.949562|1.906284|2.063180|2.335135|2.416945|15.411554|0.048978|0.053356|0.051129|0.058378|0.066686|0.052904|0.054322|0.071492|0.070316|0.087876|0.102746|0.090106|0.091381|0.124508|0.214015|0.500000|
|2.319141|2.651808|2.698934|0.065295|2.840708|0.076522|2.434946|2.096997|1.866641|1.861366|2.082918|2.424339|2.845754|3.466115|4.900657|0.108480|4.070413|5.650576|4.982564|5.660573|8.950479|17.717835|8.940655|7.132850|2.949366|1.606267|2.961364|1.619847|4.028106|18.208657|3.870053|4.590750|2.684404|2.403752|2.360028|2.564608|2.901287|2.985329|18.846106|0.057973|0.066186|0.061980|0.068681|0.084261|0.057076|0.056441|0.075169|0.080248|0.089529|0.113876|0.108146|0.096339|0.108009|0.124299|0.216483|0.500000|
|3.780669|4.667186|4.510494|0.099930|4.428511|0.110028|3.488798|2.833446|2.423789|2.395842|2.748160|3.407863|4.145622|5.044707|8.208128|0.229083|5.699560|6.259396|4.431880|3.945647|4.400831|6.183599|8.787971|17.485136|3.668908|1.961351|3.726147|2.021320|6.913919|26.308393|5.432563|6.186263|3.668725|3.224245|2.957116|3.005997|3.337731|3.739324|20.409850|0.088453|0.108458|0.098753|0.112578|0.168657|0.076307|0.072604|0.100274|0.126236|0.114565|0.161438|0.157140|0.120024|0.103456|0.089924|0.102853|0.166027|0.500000|
|3.662261|4.392124|4.871480|0.108697|4.712937|0.126753|3.481601|2.919731|2.438451|2.322466|2.574717|3.175527|3.560121|4.417774|8.126593|0.203675|6.845968|6.822414|4.601461|3.922444|4.204187|5.705752|8.761542|17.586754|3.553720|1.862313|3.797182|2.116899|8.804212|34.613258|6.544815|8.139943|5.162231|4.162581|3.746695|3.935269|4.706301|5.628081|25.038485|0.088502|0.109222|0.090980|0.102790|0.142742|0.081826|0.066447|0.085572|0.102488|0.107436|0.128807|0.230884|0.139034|0.108909|0.089504|0.097391|0.146970|0.301111|0.500000|
|3.016686|3.441293|3.500219|0.081987|3.432724|0.091285|2.774303|2.368783|2.055739|2.008582|2.235306|2.664744|3.069641|3.679462|5.842089|0.141159|4.698197|5.573400|4.191889|3.985983|4.788891|7.317394|8.871310|17.604755|3.139126|1.680873|3.243233|1.792288|5.675002|24.219528|4.979908|5.755265|3.732581|3.307102|3.205859|3.455436|3.921439|4.114566|23.944238|0.073181|0.089473|0.078893|0.084194|0.113288|0.065368|0.059300|0.077145|0.089685|0.090657|0.114531|0.137856|0.104155|0.096281|0.090751|0.114188|0.225697|0.304376|0.303154|0.500000|
|2.281352|2.588191|2.558499|0.071699|2.903590|0.074868|3.734721|3.790853|4.739419|7.035311|6.705629|4.554187|3.822182|3.128901|3.709860|0.069937|2.360159|2.150561|2.134675|1.926333|1.776752|1.784589|1.943742|1.880820|16.432739|17.568118|7.537123|3.243113|2.929838|13.968721|3.442339|3.642299|1.684239|1.560268|1.412247|1.370442|1.450745|1.612568|9.828829|0.064497|0.056548|0.062646|0.083043|0.068052|0.088116|0.224916|0.115951|0.094785|0.090482|0.077458|0.060264|0.068682|0.063004|0.052229|0.045829|0.046116|0.055298|0.052231|0.047427|0.500000|
|2.173515|2.373936|2.338088|0.067223|2.544549|0.066461|3.187613|3.421409|4.416800|5.905853|4.908635|3.611266|3.027399|2.547749|3.171185|0.060770|2.045080|1.857717|1.826392|1.660337|1.549869|1.567733|1.703536|1.676238|17.010607|17.671078|7.814433|3.359179|2.699374|13.119876|3.311627|3.380439|1.585846|1.488328|1.348072|1.297764|1.359812|1.504046|9.340543|0.062804|0.053953|0.059966|0.075460|0.061484|0.082246|0.146298|0.087658|0.078398|0.072354|0.063802|0.053454|0.059122|0.053470|0.044990|0.040221|0.040925|0.049101|0.046989|0.042692|0.299957|0.500000|
|2.561746|2.845125|2.696945|0.076376|2.918745|0.073550|3.743175|3.793584|4.741479|7.052342|6.718309|4.565320|3.811072|2.998828|3.656979|0.070766|2.273238|2.059497|1.992047|1.801967|1.694952|1.734538|1.900111|1.887113|16.432539|17.568082|7.526734|3.237155|3.039889|14.308868|3.591974|3.631798|1.720045|1.613531|1.454301|1.394592|1.460095|1.621372|9.984595|0.073170|0.062251|0.071725|0.093902|0.073673|0.088086|0.224151|0.111478|0.100323|0.082643|0.074649|0.059000|0.064545|0.057602|0.048252|0.043749|0.045315|0.056249|0.052596|0.047743|0.298351|0.299900|0.500000|
|2.456890|2.600877|2.902180|0.092570|3.060959|0.088155|3.609197|4.909459|5.903958|4.413762|3.418554|3.183517|2.547939|2.399219|3.405572|0.064154|2.312322|1.971007|1.889765|1.666372|1.545963|1.588420|1.777171|1.781995|7.809476|3.358097|17.008324|17.671155|3.404337|18.451284|4.950966|4.924090|2.105073|1.952643|1.714778|1.622756|1.706708|1.940203|11.371899|0.075635|0.062765|0.062930|0.076890|0.063847|0.146554|0.082169|0.066109|0.066274|0.068725|0.058679|0.064035|0.068796|0.055993|0.044600|0.039591|0.041242|0.050403|0.052567|0.045215|0.084704|0.091527|0.084512|0.500000|
|2.653894|2.925082|3.464729|0.110740|3.863059|0.116997|4.555597|6.712886|7.044561|4.743248|3.795308|3.737008|2.930699|2.851282|4.142579|0.075813|2.848126|2.349496|2.247142|1.937118|1.771282|1.818932|2.066361|2.049519|7.538445|3.243330|16.429217|17.567711|4.034008|22.202362|5.766403|6.255971|2.446070|2.199236|1.907940|1.820584|1.952678|2.267824|12.568542|0.080342|0.068147|0.066474|0.085320|0.071708|0.225154|0.088214|0.074518|0.074415|0.083278|0.068300|0.078839|0.087245|0.067617|0.051584|0.044855|0.046640|0.057402|0.061084|0.051314|0.085164|0.084688|0.081767|0.299938|0.500000|
|3.121772|3.304146|3.825947|0.130613|3.889086|0.111962|4.556234|6.714656|7.042200|4.735564|3.785138|3.730291|2.916610|2.744347|4.059175|0.076683|2.693997|2.228116|2.079002|1.807926|1.687528|1.763099|2.010600|2.054036|7.525459|3.237100|16.427254|17.566438|4.330515|23.646113|6.572420|6.203798|2.559161|2.356214|2.015343|1.877875|1.974931|2.291600|12.895924|0.099208|0.078777|0.077488|0.096941|0.078183|0.225058|0.087901|0.073074|0.076771|0.076851|0.066184|0.075954|0.079065|0.060966|0.047671|0.042835|0.045739|0.058350|0.061570|0.051634|0.081727|0.084576|0.084834|0.299947|0.298420|0.500000|
|7.166453|7.796555|9.227503|0.200344|5.751572|0.147071|4.176204|3.642657|2.946910|2.690528|2.883203|3.541006|3.568312|3.815813|7.112576|0.171917|4.643536|3.777960|2.985358|2.564594|2.586687|3.051086|3.848738|4.945062|4.062625|2.067499|4.589541|2.606921|25.865234|61.437995|12.222778|10.226398|7.020642|6.037874|4.473368|3.918815|4.130167|5.265345|23.711219|0.164725|0.246846|0.148983|0.151185|0.211611|0.105588|0.071963|0.082769|0.106774|0.092508|0.099427|0.154571|0.109217|0.078398|0.062778|0.063510|0.081143|0.143789|0.174502|0.119113|0.056066|0.052157|0.059017|0.063686|0.073087|0.079901|0.500000|
|4.000482|3.618014|4.054160|0.114049|3.215725|0.091565|2.682299|2.607173|2.241195|2.020095|2.054875|2.333415|2.275672|2.392117|3.982739|0.086794|2.911010|2.549540|2.179607|1.955328|1.977670|2.240903|2.601511|3.077506|3.198052|1.634574|3.738822|2.231860|7.249322|47.489278|13.214751|8.151756|8.896846|17.748829|8.922020|5.660551|4.937779|5.621219|31.668044|0.109814|0.136270|0.094301|0.084578|0.095583|0.078994|0.052215|0.056020|0.065757|0.061985|0.063532|0.094949|0.074513|0.058399|0.049388|0.050211|0.061155|0.083419|0.101798|0.082339|0.044054|0.042436|0.046098|0.056506|0.062736|0.069108|0.168620|0.500000|
|2.809733|2.623030|2.798663|0.076129|2.407320|0.068431|2.061425|1.986390|1.757121|1.624499|1.664744|1.860894|1.865624|1.982620|3.175697|0.069246|2.405007|2.241766|1.957006|1.814922|1.878351|2.125819|2.368087|2.780481|2.618836|1.365330|2.956757|1.744471|4.738084|27.893933|6.867321|5.707998|5.654027|8.911583|17.759806|8.918674|5.626581|4.938512|53.999438|0.075238|0.091812|0.070870|0.063586|0.072927|0.058823|0.043184|0.047044|0.053798|0.051883|0.054216|0.076663|0.061678|0.051773|0.046121|0.048580|0.059598|0.073514|0.088625|0.078953|0.037157|0.035727|0.038484|0.045020|0.049301|0.052530|0.107192|0.214411|0.500000|
|2.349509|2.462528|2.784483|0.072269|2.663652|0.079191|2.204306|2.069848|1.801717|1.672531|1.741894|1.986150|2.041718|2.326544|3.774633|0.079999|3.237896|3.180461|2.776805|2.583652|2.685639|3.049258|3.384207|3.730055|2.668261|1.394061|2.985261|1.747084|4.779275|27.850853|5.722567|6.798475|5.653759|4.938248|5.627923|8.914707|17.758952|8.915047|54.037816|0.061798|0.071711|0.059234|0.060831|0.070770|0.061073|0.045202|0.051753|0.056935|0.062470|0.064861|0.106945|0.082727|0.071871|0.064598|0.068359|0.083687|0.088070|0.121486|0.107375|0.038793|0.036225|0.038724|0.044682|0.051092|0.050914|0.096728|0.107329|0.124091|0.500000|
|2.923576|3.228883|4.012255|0.102142|3.922023|0.123942|3.023251|2.804985|2.335838|2.114884|2.206058|2.596987|2.621755|3.087917|5.424845|0.111648|4.981107|4.326189|3.563720|3.052103|3.009078|3.429791|4.209444|4.571425|3.289320|1.684667|3.796135|2.236500|7.403372|47.248460|8.139665|12.918428|8.893324|5.621556|4.938504|5.661753|8.934611|17.754665|31.686804|0.077100|0.087799|0.070999|0.078410|0.090922|0.084693|0.055918|0.064568|0.071796|0.083127|0.083080|0.188966|0.125878|0.093940|0.074767|0.073274|0.088357|0.107048|0.165114|0.116687|0.046864|0.043278|0.046514|0.055821|0.066536|0.065514|0.134860|0.123853|0.107341|0.214599|0.500000|
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