Version2.0
2020-02-03T11:03:33Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
04-Nov-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC1=C([C@H](C2=C(N1)CC(CC2=O)(C)C)c3cc(ccc3Cl)[N+](=O)[O-])C(=O)OCc4ccc(cc4)OC C01213223
RHF
6-31G(d)
(6D,7F)
CC1=C([C@H](C2=C(N1)CC(CC2=O)(C)C)c3cc(ccc3Cl)[N+](=O)[O-])C(=O)OCc4ccc(cc4)OC
C01[X(C27H27Cl1N2O6)]
183
C1
598
COc1ccc(cc1)COC(=O)C1=C(C)NC2=C([C@@H]1c1cc(ccc1Cl)[N+](=O)[O-])C(=O)CC(C2)(C)C
COc1ccc(cc1)COC(=O)C1=C(C)NC2=C([C@@H]1c1cc(ccc1Cl)[N+](=O)[O-])C(=O)CC(C2)(C)C
COc1ccc(COC(=O)C2=C(C)NC3=C([C@@H]2c4cc(ccc4Cl)[N+]([O-])=O)C(=O)CC(C)(C)C3)cc1
InChIKey=NQXVDAUQUDEQGR-XMMPIXPASA-N
InChI=1S/C27H27ClN2O6/c1-15-23(26(32)36-14-16-5-8-18(35-4)9-6-16)24(19-11-17(30(33)34)7-10-20(19)28)25-21(29-15)12-27(2,3)13-22(25)31/h5-11,24,29H,12-14H2,1-4H3/t24-/m1/s1
InChI=1/C27H27ClN2O6/c1-15-23(26(32)36-14-16-5-8-18(35-4)9-6-16)24(19-11-17(30(33)34)7-10-20(19)28)25-21(29-15)12-27(2,3)13-22(25)31/h5-11,24,29H,12-14H2,1-4H3/t24-/m1/s1
CC1=C([C@H](C2=C(N1)CC(CC2=O)(C)C)c3cc(ccc3Cl)[N+](=O)[O-])C(=O)OCc4ccc(cc4)OC
C01[X(C27H27Cl1N2O6)]
183
C01
598
COc1ccc(cc1)COC(=O)C1=C(C)NC2=C([C@@H]1c1cc(ccc1Cl)[N+](=O)[O-])C(=O)CC(C2)(C)C
COc1ccc(cc1)COC(=O)C1=C(C)NC2=C([C@@H]1c1cc(ccc1Cl)N(O)O)C(=O)CC(C2)(C)C
COc1ccc(COC(=O)C2=C(C)NC3=C([C@@H]2c4cc(ccc4Cl)N(O)O)C(=O)CC(C)(C)C3)cc1
InChIKey=LPCAICNLMBONKY-XMMPIXPASA-N
InChI=1S/C27H29ClN2O6/c1-15-23(26(32)36-14-16-5-8-18(35-4)9-6-16)24(19-11-17(30(33)34)7-10-20(19)28)25-21(29-15)12-27(2,3)13-22(25)31/h5-11,24,29,33-34H,12-14H2,1-4H3/t24-/m1/s1
InChI=1/C27H29ClN2O6/c1-15-23(26(32)36-14-16-5-8-18(35-4)9-6-16)24(19-11-17(30(33)34)7-10-20(19)28)25-21(29-15)12-27(2,3)13-22(25)31/h5-11,24,29,33-34H,12-14H2,1-4H3/t24-/m1/s1
4186.3023233868
-2055.6169997
1-A
19474.9842
134
464
598
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10.03221
1.4714 -3.4554 1.0264
3.8934
|XX|YY|ZZ|XY|XZ|YZ|
-181.9278 -227.5368 -220.3251 -38.5989 12.8004 -11.6320
|XX|YY|ZZ|XY|XZ|YZ|
28.0021 -17.6069 -10.3952 -38.5989 12.8004 -11.6320
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-87.7918 -113.0937 -15.1648 -80.9986 -38.9101 -43.1911 26.2115 14.9671 -1.9132 5.6165
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-15186.8862 -5511.2789 -4213.7070 -785.1273 678.8249 -390.6829 -3.4971 242.5986 -70.4775 -3863.2566 -3194.8725 -1461.6878 -76.4338 -1.8089 -42.4434
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510.15576
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|
6.5518 21.2500 21.9018 29.6428 34.8940 41.5496 45.8819 54.3591 65.2713 75.1113 84.1393 86.8818 104.2437 108.0982 126.9334 142.5853 156.8783 176.1124 194.2277 196.6712 204.7938 214.5338 231.8936 239.6256 248.0958 257.7695 274.8163 290.9211 317.1640 320.8920 326.3933 340.6560 347.7986 358.3038 365.0977 373.7827 388.9638 404.8396 421.8027 440.8078 455.7216 456.6744 465.4862 480.4894 496.4843 513.4992 527.0033 544.2217 562.4649 575.1492 577.5090 588.7573 604.9386 624.1869 632.2916 652.3173 659.5565 696.1210 700.8212 724.7847 745.4585 771.7804 789.3245 806.8855 815.2742 832.2469 856.9973 868.6555 877.5333 886.1651 903.7778 924.1462 926.5375 939.7971 950.6399 971.9104 993.8227 1011.5412 1028.3821 1034.6497 1040.0613 1059.2043 1061.2793 1075.3113 1080.1214 1093.5483 1099.8430 1108.1838 1112.4309 1118.0218 1121.7938 1140.7025 1150.6232 1164.2966 1181.7320 1184.5972 1205.1479 1229.3592 1237.7406 1242.8796 1254.7947 1264.0092 1273.7261 1286.7125 1293.0025 1294.5022 1299.4383 1303.5282 1320.5643 1330.1805 1347.4947 1363.3085 1366.1805 1398.4549 1398.8283 1414.0531 1433.5927 1440.0815 1448.4884 1465.0883 1468.7222 1472.8978 1488.3563 1498.0795 1550.2390 1560.9581 1562.9348 1564.9274 1568.2957 1579.7418 1587.7084 1611.5495 1621.4384 1623.2707 1631.0838 1631.3965 1634.2994 1635.4894 1641.9568 1650.9637 1651.2078 1654.3230 1656.2195 1658.4151 1660.6806 1662.2420 1701.5077 1760.8012 1781.8541 1790.7161 1813.2969 1827.7223 1861.5078 1868.6771 1951.9252 1971.2590 3186.7134 3191.1803 3199.0112 3208.1278 3210.2644 3223.4010 3227.5544 3258.8185 3265.5557 3267.0608 3269.7794 3270.6082 3278.5527 3285.5683 3309.0481 3316.0244 3327.8049 3328.2910 3338.4455 3359.5014 3362.8341 3395.3279 3405.0807 3407.6475 3441.8319 3444.5026 3894.3296
6.7074 4.1056 5.0042 6.1656 5.2192 6.0164 8.8519 6.2552 6.5870 3.8786 5.1149 3.1897 7.2156 6.9339 4.0392 6.1745 5.6673 1.1941 4.7500 5.6535 4.6218 4.8191 3.9053 2.0964 1.5601 2.2979 1.2951 1.6598 1.7535 3.7262 5.9337 12.3580 3.9554 6.2565 2.8022 3.3287 5.0243 3.0489 3.4538 2.8216 3.8017 1.3186 3.1462 4.0388 4.1295 3.7463 3.8747 4.0838 4.0628 5.6338 4.6624 6.6338 4.5846 3.5735 3.4460 4.5176 5.2222 4.6814 6.6962 4.1261 5.0474 4.9862 3.7289 5.4215 4.5969 5.3668 4.9116 4.5920 3.8676 8.0332 5.2331 1.3659 6.2416 1.7184 1.5537 3.8406 1.8152 2.3850 1.9313 1.5544 4.4506 1.4258 1.5327 2.4667 2.0904 1.4571 2.1931 1.3571 2.5421 1.8593 3.4308 1.4768 4.9910 1.5672 4.0686 4.4419 1.8131 2.9900 3.1749 2.1804 3.1484 1.9770 3.2894 1.5966 2.3515 1.2784 1.6154 1.3014 2.2075 1.7556 2.1182 1.9455 2.7851 1.2277 1.5227 2.1827 3.0255 2.7660 1.9324 2.2539 1.4969 1.9506 1.5746 2.3085 2.0189 1.3726 2.3702 1.4691 1.4403 1.2404 2.4548 1.0951 1.0471 1.0868 3.6163 1.3016 1.0631 1.1978 1.0766 1.0482 1.1727 3.0436 1.7224 1.0600 1.0554 1.0907 2.6052 7.3610 6.0554 5.9226 3.8465 5.5359 11.9196 8.0803 11.3789 12.1176 1.0611 1.0660 1.0399 1.0343 1.0407 1.1010 1.0463 1.1030 1.1032 1.0588 1.1015 1.1075 1.0955 1.1016 1.0938 1.1103 1.1019 1.0853 1.1022 1.0911 1.0905 1.0952 1.0930 1.0924 1.0954 1.0917 1.0791
0.0002 0.0011 0.0014 0.0032 0.0037 0.0061 0.0110 0.0109 0.0165 0.0129 0.0213 0.0142 0.0462 0.0477 0.0383 0.0740 0.0822 0.0218 0.1056 0.1288 0.1142 0.1307 0.1237 0.0709 0.0566 0.0900 0.0576 0.0828 0.1039 0.2261 0.3724 0.8449 0.2819 0.4732 0.2201 0.2740 0.4479 0.2944 0.3620 0.3230 0.4652 0.1620 0.4016 0.5494 0.5997 0.5820 0.6340 0.7126 0.7573 1.0980 0.9162 1.3548 0.9885 0.8203 0.8117 1.1326 1.3385 1.3366 1.9377 1.2770 1.6526 1.7499 1.3688 2.0797 1.8002 2.1901 2.1254 2.0415 1.7548 3.7168 2.5185 0.6873 3.1570 0.8942 0.8273 2.1375 1.0563 1.4379 1.2034 0.9804 2.8365 0.9425 1.0171 1.6805 1.4369 1.0267 1.5630 0.9819 1.8535 1.3693 2.5438 1.1322 3.8932 1.2517 3.3476 3.6725 1.5515 2.6624 2.8658 1.9845 2.9207 1.8611 3.1443 1.5575 2.3163 1.2622 1.6071 1.3029 2.2682 1.8302 2.2661 2.1304 3.0627 1.4147 1.7555 2.5714 3.6635 3.3797 2.3887 2.8504 1.9025 2.4933 2.0551 3.0525 2.8586 1.9705 3.4113 2.1197 2.0872 1.8238 3.6460 1.6756 1.6220 1.6872 5.6684 2.0411 1.6730 1.8877 1.7101 1.6833 1.8838 4.9077 2.7837 1.7177 1.7148 1.7756 4.4438 13.4464 11.3276 11.1897 7.4516 10.8957 24.3356 16.6244 25.5432 27.7430 6.3489 6.3959 6.2703 6.2722 6.3189 6.7400 6.4220 6.9013 6.9311 6.6585 6.9386 6.9796 6.9380 7.0066 7.0567 7.1936 7.1893 7.0835 7.2377 7.2557 7.2656 7.4389 7.4666 7.4739 7.6452 7.6318 9.6418
0.5337 0.9562 0.6367 0.3079 1.8551 1.6437 1.5446 0.3940 1.0500 2.5371 0.4436 1.0433 5.1426 0.0671 2.4620 0.6571 1.1246 0.2848 0.4398 1.5583 5.3584 3.1697 2.7529 2.5889 3.0931 2.1214 0.2553 0.9097 1.0880 0.5009 2.4011 0.7377 5.9142 2.5484 1.2958 3.2964 1.0270 2.9008 0.8370 0.5419 8.0537 63.5849 1.5969 15.2466 1.3293 1.4997 2.3064 1.1788 16.8432 11.6079 43.3304 2.6222 3.8089 25.4618 8.0499 5.0551 8.0949 0.4600 1.2122 20.9600 2.2481 1.9075 2.2940 3.5201 1.2015 17.9676 39.4481 9.5742 1.6200 23.5030 10.5474 24.0513 14.3373 94.1234 7.9403 2.8814 1.3789 5.8135 6.6011 2.1435 33.4681 1.7985 10.4242 4.3211 19.5523 0.0910 18.5210 0.0534 0.1852 77.0700 41.5950 0.4995 67.9019 2.1839 56.6504 28.6204 14.9209 66.9155 31.4594 44.3541 74.0072 16.1336 36.6507 24.2698 4.9069 3.4511 187.5901 17.7803 13.0441 64.3940 1.5066 507.7141 25.6977 34.4537 22.0691 7.7930 479.1589 155.7466 20.7634 155.1834 48.4079 67.2331 48.2212 25.7985 58.3088 8.9113 19.2837 2.8252 31.9005 3.6559 1.5198 9.5002 3.5740 3.7611 385.6848 20.6228 6.9040 75.1376 14.2927 3.1345 60.2734 36.2254 283.0614 8.8637 21.6966 6.6845 122.0636 63.2801 26.5676 67.6186 76.0928 91.1431 316.9162 231.5195 367.3349 298.0600 20.0645 14.5730 46.5447 51.8337 19.5440 17.5433 45.3791 25.4557 21.7111 22.1947 30.8982 57.1630 32.5321 47.3356 15.9663 16.6089 47.0788 1.4516 2.7448 17.4213 15.1596 8.7259 13.9888 2.7771 1.0206 0.5590 82.4077
0.1572 2.7059 1.0088 3.4211 3.4726 1.7337 3.3871 1.5627 2.0197 1.8923 0.3755 0.4704 1.2612 0.8210 1.0721 0.7416 0.1440 0.2971 1.4347 1.6215 1.2748 2.0454 1.3971 0.5987 0.4159 0.8353 0.6075 0.5475 0.3458 1.8298 1.4698 1.9684 0.6079 2.0048 0.6385 2.2695 1.7453 2.0816 1.1391 1.4011 1.4603 4.0264 0.7928 0.6397 1.3228 0.0797 1.4665 8.4945 2.6625 0.3006 0.2974 2.0027 0.7460 0.9025 0.7261 1.7093 2.8128 6.4450 6.3922 1.8905 1.8794 1.5578 0.2738 7.3988 0.2467 10.8278 4.0250 3.2708 6.8902 3.6684 20.2108 3.2327 10.0738 3.5441 2.0054 10.6686 0.5604 5.5624 3.2911 6.8137 2.1624 1.6429 2.5874 6.3240 6.7667 1.4525 2.9553 1.3442 0.2268 3.4615 24.1412 3.3649 11.1391 1.3401 5.1937 2.7162 0.8377 1.9742 3.6335 0.3275 21.7463 18.3673 9.6037 12.5536 3.7954 4.8687 5.1652 2.5442 20.2713 8.7627 13.8203 11.9494 3.3824 6.6038 3.0688 3.5571 10.0034 6.1769 7.2150 17.2110 4.0529 0.3729 14.3000 4.4058 5.6127 1.8387 3.1621 8.9104 10.8135 1.1080 0.6627 12.1485 17.2679 15.4834 104.0562 13.4045 22.3037 18.5390 5.8092 26.9341 13.5406 66.3977 49.0275 0.3757 13.1365 11.5629 0.6920 27.3079 7.3357 85.2347 66.4390 62.9840 4.9903 80.9054 7.0773 24.8600 56.2468 33.7648 72.1298 106.9257 215.1133 47.2871 137.1313 40.6957 35.9069 70.9475 63.1829 44.4602 113.8228 69.1677 65.1341 34.9575 148.9566 31.4477 48.4702 52.5386 51.9075 113.1755 97.0743 69.1802 99.4483 13.4472 81.9164
0.6897 0.7487 0.6931 0.7499 0.7472 0.7191 0.7499 0.6798 0.7402 0.7493 0.5399 0.6502 0.6376 0.7489 0.7408 0.7108 0.3368 0.7361 0.5889 0.2410 0.3834 0.2835 0.4552 0.4514 0.4092 0.5407 0.7348 0.4853 0.7500 0.4506 0.7498 0.1656 0.1677 0.4468 0.6088 0.7368 0.7054 0.6478 0.3335 0.5025 0.2661 0.4425 0.1810 0.6544 0.1986 0.2033 0.7106 0.1050 0.3173 0.1873 0.5792 0.7293 0.7460 0.5050 0.3856 0.4331 0.6764 0.2469 0.6987 0.6966 0.7484 0.7048 0.6928 0.3542 0.7224 0.2180 0.6198 0.7318 0.0087 0.2472 0.1004 0.7392 0.3783 0.2600 0.7367 0.2168 0.6895 0.5669 0.6251 0.7495 0.3113 0.4413 0.7399 0.6094 0.7084 0.3890 0.6050 0.7234 0.7498 0.3922 0.1988 0.6234 0.1929 0.6790 0.7500 0.6772 0.3201 0.2100 0.6191 0.6931 0.4664 0.2751 0.2247 0.7062 0.3806 0.7261 0.0357 0.7477 0.1071 0.1457 0.2494 0.7153 0.7048 0.7352 0.7348 0.6620 0.4425 0.4109 0.2319 0.2064 0.3646 0.7481 0.7156 0.5378 0.7144 0.5737 0.7112 0.5010 0.5954 0.7158 0.3817 0.7498 0.7457 0.7237 0.3119 0.1766 0.7227 0.7343 0.5972 0.7369 0.7488 0.1865 0.7361 0.4126 0.6338 0.7215 0.3154 0.3665 0.7384 0.6276 0.2778 0.4902 0.5206 0.0896 0.3759 0.3027 0.2721 0.3988 0.0409 0.0325 0.0085 0.6661 0.0856 0.7482 0.7496 0.0366 0.7383 0.7458 0.5055 0.7426 0.4952 0.7149 0.4851 0.2104 0.7439 0.4400 0.4861 0.2210 0.2168 0.3802 0.2303 0.2416 0.1646
0.8163 0.8563 0.8187 0.8571 0.8553 0.8366 0.8571 0.8094 0.8507 0.8567 0.7012 0.7880 0.7787 0.8564 0.8511 0.8309 0.5039 0.8480 0.7413 0.3883 0.5543 0.4418 0.6256 0.6220 0.5808 0.7019 0.8471 0.6535 0.8571 0.6213 0.8570 0.2841 0.2872 0.6176 0.7569 0.8485 0.8272 0.7862 0.5002 0.6689 0.4203 0.6135 0.3066 0.7911 0.3313 0.3379 0.8308 0.1901 0.4818 0.3155 0.7335 0.8435 0.8545 0.6711 0.5566 0.6044 0.8070 0.3960 0.8226 0.8212 0.8561 0.8268 0.8185 0.5231 0.8388 0.3580 0.7653 0.8452 0.0173 0.3964 0.1825 0.8501 0.5490 0.4127 0.8484 0.3563 0.8162 0.7236 0.7693 0.8568 0.4748 0.6124 0.8505 0.7573 0.8293 0.5601 0.7539 0.8395 0.8570 0.5634 0.3317 0.7680 0.3234 0.8088 0.8571 0.8076 0.4850 0.3471 0.7647 0.8187 0.6361 0.4314 0.3670 0.8278 0.5514 0.8413 0.0689 0.8556 0.1935 0.2543 0.3993 0.8340 0.8269 0.8474 0.8471 0.7966 0.6135 0.5825 0.3764 0.3422 0.5344 0.8559 0.8342 0.6995 0.8334 0.7291 0.8312 0.6676 0.7464 0.8344 0.5525 0.8570 0.8543 0.8397 0.4755 0.3003 0.8390 0.8468 0.7478 0.8486 0.8564 0.3144 0.8480 0.5842 0.7759 0.8382 0.4796 0.5364 0.8495 0.7712 0.4348 0.6579 0.6847 0.1645 0.5464 0.4647 0.4277 0.5702 0.0785 0.0630 0.0169 0.7996 0.1578 0.8560 0.8569 0.0706 0.8494 0.8544 0.6715 0.8523 0.6624 0.8337 0.6533 0.3477 0.8531 0.6111 0.6542 0.3620 0.3564 0.5510 0.3744 0.3891 0.2827
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 1 6 6 7 6 6 6 6 8 6 6 6 6 6 6 6 6 17 7 8 8 6 8 8 6 6 6 6 6 6 6 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 15.99491 15.99491 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
12270.0676 28088.2431 29535.1721
0.99974 -0.02274 -0.00095 0.02275 0.99956 0.01917 0.00051 -0.01919 0.99982
1
0.00706 0.00308 0.00293
0.14708 0.06425 0.06110
9.43 30.57 31.51 42.65 50.20 59.78 66.01 78.21 93.91 108.07 121.06 125.00 149.98 155.53 182.63 205.15 225.71 253.39 279.45 282.97 294.65 308.67 333.64 344.77 356.95 370.87 395.40 418.57 456.33 461.69 469.61 490.13 500.40 515.52 525.29 537.79 559.63 582.47 606.88 634.22 655.68 657.05 669.73 691.32 714.33 738.81 758.24 783.01 809.26 827.51 830.91 847.09 870.37 898.07 909.73 938.54 948.95 1001.56 1008.33 1042.80 1072.55 1110.42 1135.66 1160.93 1173.00 1197.42 1233.03 1249.80 1262.57 1274.99 1300.33 1329.64 1333.08 1352.16 1367.76 1398.36 1429.89 1455.38 1479.61 1488.63 1496.42 1523.96 1526.94 1547.13 1554.05 1573.37 1582.43 1594.43 1600.54 1608.58 1614.01 1641.22 1655.49 1675.16 1700.25 1704.37 1733.94 1768.77 1780.83 1788.23 1805.37 1818.63 1832.61 1851.29 1860.34 1862.50 1869.60 1875.49 1900.00 1913.83 1938.74 1961.50 1965.63 2012.06 2012.60 2034.51 2062.62 2071.96 2084.05 2107.94 2113.16 2119.17 2141.41 2155.40 2230.45 2245.87 2248.71 2251.58 2256.43 2272.90 2284.36 2318.66 2332.89 2335.52 2346.77 2347.22 2351.39 2353.10 2362.41 2375.37 2375.72 2380.20 2382.93 2386.09 2389.35 2391.60 2448.09 2533.40 2563.69 2576.44 2608.93 2629.68 2678.29 2688.61 2808.39 2836.20 4584.97 4591.40 4602.66 4615.78 4618.85 4637.76 4643.73 4688.71 4698.41 4700.57 4704.48 4705.68 4717.11 4727.20 4760.98 4771.02 4787.97 4788.67 4803.28 4833.57 4838.37 4885.12 4899.15 4902.84 4952.03 4955.87 5603.07
0.539581
0.571219
0.572163
0.472246
-2055.077419
-2055.045781
-2055.044837
-2055.144753
3.351199D-04
MUNgauss
RevisionA2.0
retrievium
03-Feb-2020
DUDE CC1=C([C@H](C2=C(N1)CC(CC2=O)(C)C)c3cc(ccc3Cl)[N+](=O)[O-])C(=O)OCc4ccc(cc4)OC C01213223
RHF
6-31G(d)
(6D,10F)
C1
510.155765
|X|Y|Z|
61.756091 55.917612 111.957185
72.849537
25
|36.858105|
|12.611527|36.858105|
|7.449968|14.163342|36.858105|
|4.817936|7.582736|12.452412|36.858105|
|4.109719|5.805496|8.900714|17.684246|0.500000|
|4.436361|6.795939|7.623201|12.523482|0.249661|36.858105|
|5.129979|7.886497|6.817170|7.629324|0.162430|14.259185|36.858105|
|7.882229|13.807048|8.091188|6.724286|0.143027|8.101838|13.856717|53.358707|
|3.981564|5.113709|4.445745|4.857785|0.115579|7.558898|12.635625|10.664016|36.858105|
|3.085240|3.841394|3.643313|4.293199|0.106801|6.483330|7.469843|6.885307|12.388609|36.858105|
|2.934654|3.721739|3.790751|4.818728|0.127323|7.444134|6.700259|6.157586|7.670845|12.410150|36.858105|
|3.315055|4.465849|4.944222|7.391430|0.195080|12.929510|7.846071|7.009636|6.522311|7.433749|12.550905|36.858105|
|2.924301|3.799738|4.419390|6.682098|0.201168|8.155629|5.414866|5.536137|4.626542|5.264922|8.052980|15.902576|73.516695|
|2.879246|3.531036|3.397269|4.030975|0.098203|5.538533|5.981685|6.098019|7.534819|12.388878|7.546509|6.101868|8.530924|36.858105|
|2.617587|3.069725|2.883410|3.228153|0.083352|4.346732|4.936486|5.254785|7.607162|12.424251|7.587651|4.899546|6.983767|7.627700|36.858105|
|3.988377|5.508005|7.520057|12.391164|0.248638|7.580337|5.544215|6.919551|4.018623|3.806924|4.125485|5.899431|10.494041|3.956939|2.915122|36.858105|
|4.087376|5.407165|6.269764|7.577349|0.156509|6.182620|5.360829|7.119669|4.037112|3.768208|3.755197|4.843523|8.095167|4.183505|2.903031|13.688397|36.858105|
|3.276656|3.954137|4.392910|5.015394|0.116627|4.378340|3.947416|5.264230|3.260128|3.178729|3.147893|3.826817|6.689378|3.666570|2.555626|7.899327|13.835186|36.858105|
|2.763493|3.263421|3.732126|4.367810|0.109463|3.758065|3.283349|4.288500|2.784267|2.799939|2.881599|3.502451|6.496280|3.174698|2.304232|6.741487|7.898717|13.769559|36.858105|
|2.732910|3.286835|3.955549|4.917952|0.130534|4.017843|3.325439|4.245255|2.778307|2.816375|3.039087|3.847627|7.563228|3.076109|2.309973|7.834817|6.923098|8.061776|13.850049|36.858105|
|3.157901|4.001321|5.187724|7.327796|0.198465|5.305138|4.060144|5.067339|3.220532|3.208756|3.585819|4.913195|9.881600|3.367750|2.560789|13.678762|8.031217|6.968665|7.917772|13.681265|36.858105|
|2.777872|3.414375|4.408079|5.943062|0.201305|4.535387|3.476757|4.303063|2.854511|2.882913|3.388428|4.573736|10.112276|2.880762|2.375853|6.948007|4.761602|4.267576|4.812577|7.165855|10.993176|448.794386|
|3.077502|3.511983|3.625826|3.848506|0.091070|3.593905|3.485126|4.803664|3.028619|2.933757|2.778363|3.178040|5.421358|3.462659|2.428628|5.104450|7.803832|13.085337|7.777339|5.151830|4.547196|25.834273|53.358707|
|3.414205|3.838348|3.741134|3.806251|0.088401|3.687469|3.782377|5.400954|3.316384|3.110545|2.834949|3.169527|5.224723|3.676179|2.575782|4.670272|7.088270|8.371496|5.417740|4.107702|3.922326|23.260948|21.693826|73.516695|
|2.605473|2.889666|2.993328|3.168539|0.077805|2.975182|2.874692|3.933893|2.574320|2.543960|2.433296|2.728584|4.754013|2.987725|2.165457|4.070393|5.435573|8.388457|7.083572|4.689986|3.913184|23.348949|21.719156|16.023430|73.516695|
|6.403917|7.825828|12.883748|7.338563|0.192213|4.935721|4.470092|6.997142|3.318442|2.852174|2.998986|3.750635|6.382310|2.703562|2.366380|5.825148|4.918431|3.840258|3.454699|3.732058|4.717343|34.613414|4.381872|5.753119|4.896615|36.858105|
|6.992860|6.720550|8.000748|5.120770|0.134384|3.912755|3.777835|6.155563|2.947392|2.521672|2.587475|3.087966|5.231458|2.402485|2.147236|4.410514|4.061667|3.350199|3.018118|3.155025|3.736906|27.671195|4.015938|5.360510|4.561716|15.911953|73.516695|
|4.445061|5.345540|8.162054|6.939232|0.215693|4.553222|3.866054|5.538724|2.972756|2.676368|2.918303|3.720630|6.715635|2.553226|2.235020|5.920572|4.581360|3.731862|3.575755|4.118379|5.393991|43.922786|4.135224|5.230110|4.726543|14.383876|15.350824|73.516695|
|3.672182|3.995965|5.204149|4.569427|0.139871|3.397601|3.009291|4.329791|2.440006|2.230893|2.410028|2.935846|5.368637|2.144324|1.918277|4.247140|3.553079|3.107092|3.077475|3.498895|4.193620|35.991327|3.572867|4.497075|4.211910|8.130292|12.971558|23.688262|36.858105|
|2.906578|3.205633|4.046592|3.973488|0.127761|3.072747|2.669378|3.684882|2.222957|2.095158|2.311646|2.805395|5.332572|2.019804|1.818774|3.822545|3.146818|2.843017|2.944316|3.477678|4.101689|39.832702|3.256336|4.029078|3.915672|5.265263|8.291363|14.164006|12.678402|36.858105|
|2.694763|2.998307|3.712237|3.780283|0.126990|3.045029|2.626175|3.540961|2.219352|2.112648|2.381242|2.870485|5.538581|1.999652|1.849689|3.471223|2.835438|2.544526|2.625863|3.105762|3.701994|38.442085|2.938616|3.666224|3.539423|4.482077|7.007603|11.121742|7.559457|13.639471|36.858105|
|2.267350|2.504640|2.999982|3.152102|0.103880|2.653282|2.300867|3.053811|1.995834|1.941546|2.199798|2.598840|5.110494|1.850065|1.722982|2.993883|2.491732|2.295610|2.418929|2.869479|3.295840|35.238381|2.676719|3.317304|3.273402|3.423226|5.471372|7.855133|5.028878|7.894341|13.870494|36.858105|
|2.066904|2.261805|2.676487|2.818599|0.089871|2.385379|2.085334|2.776912|1.824258|1.789836|2.003179|2.345997|4.620996|1.737773|1.593994|2.810140|2.385947|2.261409|2.440313|2.901468|3.189757|33.480921|2.647657|3.242281|3.285088|3.037081|4.934735|6.820267|4.430742|6.810780|7.937328|13.642741|36.858105|
|2.153842|2.342423|2.788282|2.890926|0.090010|2.395149|2.103602|2.839887|1.823900|1.777217|1.959404|2.307623|4.495810|1.748948|1.572589|2.981503|2.557810|2.458815|2.685319|3.193394|3.429725|34.376400|2.868018|3.479111|3.573614|3.241952|5.314210|7.356019|5.011113|7.870672|6.884447|7.933832|13.777868|36.858105|
|2.518804|2.741904|3.348248|3.368001|0.104378|2.681437|2.351383|3.229887|1.995392|1.910486|2.090056|2.499579|4.794234|1.877947|1.670929|3.465571|2.942943|2.778524|2.982257|3.536191|3.908439|37.481796|3.203113|3.895760|3.933051|4.121406|6.720847|9.909463|7.583464|13.816988|8.006826|6.913046|7.948678|13.680158|36.858105|
|1.813474|1.972688|2.282764|2.422190|0.076160|2.116533|1.867527|2.468234|1.664858|1.653466|1.850588|2.124545|4.195818|1.608875|1.491073|2.425682|2.097362|2.013804|2.181777|2.559743|2.745363|28.227973|2.390257|2.929910|2.995864|2.515081|4.131960|5.408227|3.375602|4.599797|5.304390|8.199995|14.137422|7.874792|5.200019|73.516695|
|1.659661|1.790945|2.046981|2.165233|0.066553|1.909090|1.700727|2.255128|1.528482|1.525233|1.687667|1.917739|3.766328|1.502753|1.382118|2.220435|1.959803|1.920996|2.106841|2.443210|2.529569|25.007277|2.303163|2.806556|2.924717|2.238516|3.721137|4.707283|2.922631|3.779892|3.991597|5.259391|8.020262|6.729829|4.512944|24.210552|36.858105|
|17.631244|8.867976|6.561382|4.369520|0.109578|3.983302|4.420170|8.267767|3.548001|2.814415|2.746037|3.084354|4.921150|2.581330|2.438217|3.555704|3.488234|2.864072|2.496784|2.520709|2.920501|21.499193|3.630100|5.129192|4.102852|6.422255|13.470030|8.028718|3.856188|3.017798|2.830931|2.357203|2.121331|2.192608|2.567678|3.299536|1.685927|0.500000|
|17.565661|8.896039|5.585240|4.101326|0.097948|4.077508|5.009113|10.606324|4.165024|3.148330|2.887632|3.133428|4.849683|2.928989|2.722322|3.489882|3.677900|3.023887|2.543850|2.479386|2.806892|19.863246|3.993528|5.926681|4.444978|4.725811|8.911640|6.356416|3.039091|2.499847|2.354641|2.024138|1.857529|1.922962|2.206303|2.937185|1.521850|0.300611|0.500000|
|17.649615|8.867465|6.587180|4.415019|0.105215|3.897490|4.299896|8.217134|3.418858|2.764043|2.638598|2.995154|4.811429|2.667837|2.360113|3.937959|4.174842|3.434956|2.881747|2.802225|3.166648|21.966850|4.460610|6.474833|4.937636|6.378919|13.565099|7.894109|3.781559|2.943204|2.651554|2.234512|2.069105|2.194567|2.594321|3.217120|1.670208|0.304748|0.300613|0.500000|
|7.634235|9.331273|5.885762|4.978917|0.113128|5.894192|9.342898|26.108675|7.545128|4.759276|4.039500|4.267033|6.126625|4.222153|3.853595|4.067506|4.314334|3.393842|2.793588|2.723638|3.140703|21.794973|4.410671|6.623212|4.799033|4.259332|7.070847|6.104781|2.803592|2.406965|2.321505|2.026369|1.854162|1.893759|2.134497|2.956918|1.528999|0.163747|0.254465|0.161430|0.500000|
|3.994972|4.837934|4.030062|4.172302|0.098685|5.756000|8.963771|10.132932|17.516785|8.798920|5.553416|4.930306|6.715337|7.133241|6.709351|3.653273|3.882998|3.214198|2.698973|2.618870|2.948749|20.622364|4.236078|6.267476|4.696078|3.086444|5.005188|4.852001|2.277892|2.061578|2.032286|1.832942|1.693489|1.708024|1.870726|2.754588|1.434592|0.096623|0.121478|0.096564|0.229479|0.500000|
|3.878873|4.754263|4.109576|4.302822|0.107263|6.186560|9.023066|9.229610|17.495797|8.799001|6.715978|5.570638|7.384931|5.509556|7.273419|3.475951|3.398428|2.799715|2.448550|2.476030|2.867425|21.204247|3.552303|5.031227|4.017152|3.170669|5.082877|5.057287|2.368140|2.162183|2.189233|1.970060|1.784334|1.767469|1.926079|2.903979|1.492613|0.099609|0.114037|0.090748|0.192337|0.303540|0.500000|
|2.537152|3.122664|3.228820|4.072674|0.110558|5.576229|4.950824|4.965328|5.527652|8.739956|17.585819|9.006147|13.568765|6.952867|6.772982|3.723903|3.411690|2.980606|2.806474|2.973215|3.410435|26.362093|3.598379|4.713585|4.195367|2.653591|4.108945|4.689930|2.223112|2.174581|2.248445|2.118448|1.950537|1.900309|1.997281|3.243121|1.674548|0.066371|0.069305|0.064615|0.092223|0.123412|0.138143|0.500000|
|2.882918|3.582853|3.620695|4.393080|0.120866|6.359416|5.979494|5.812703|6.906252|8.822954|17.487677|9.046150|11.886849|5.498408|7.103437|3.617781|3.256101|2.748299|2.542748|2.702697|3.190719|25.244662|3.332654|4.456264|3.851000|2.922970|4.523955|5.060792|2.376064|2.285393|2.397211|2.216058|1.991276|1.924205|2.044951|3.280058|1.669874|0.076654|0.078981|0.071104|0.107896|0.139783|0.197678|0.302987|0.500000|
|2.833566|3.357942|3.126254|3.515207|0.085454|4.563715|5.253526|5.836165|6.827974|8.762717|5.483853|4.643209|6.756333|17.542270|6.987976|3.480266|3.828139|3.441537|2.940394|2.776988|2.971111|20.362876|4.658270|6.694014|5.282380|2.524906|4.071076|4.180819|2.001337|1.870906|1.839390|1.701676|1.606658|1.625602|1.748093|2.649578|1.399962|0.070020|0.081980|0.073381|0.117939|0.212347|0.143138|0.141274|0.123043|0.500000|
|2.491174|2.989446|2.950716|3.521078|0.088898|4.570469|4.607131|4.909785|5.483608|8.783678|6.889743|5.434610|8.231351|17.553353|6.950469|3.544690|3.667243|3.358680|3.029929|2.963623|3.173410|22.324722|4.317641|5.805555|5.018305|2.424468|3.846173|4.160223|1.995290|1.912476|1.906155|1.789120|1.691505|1.694246|1.796290|2.811331|1.484023|0.063076|0.069869|0.064869|0.094786|0.143266|0.123247|0.208564|0.142036|0.301816|0.500000|
|3.106453|3.923670|3.865975|4.767675|0.111921|6.482135|6.559049|6.670070|6.823371|8.685794|6.803526|6.735986|9.491006|17.575823|5.499258|4.941269|5.418889|4.626687|3.866031|3.689656|4.063011|26.402699|5.762532|7.904934|6.274992|3.017960|4.693357|5.067093|2.355510|2.205823|2.155122|1.979321|1.866256|1.896493|2.054323|3.045650|1.600718|0.076248|0.086042|0.080920|0.122739|0.178437|0.138015|0.171741|0.138458|0.301902|0.302166|0.500000|
|2.601071|3.015889|2.828264|3.112031|0.081976|4.126380|4.668258|5.082268|6.906111|8.741399|6.923857|4.603625|6.653493|5.505827|17.542361|2.733730|2.667639|2.337598|2.127319|2.159395|2.415348|18.432802|3.004796|4.145905|3.514914|2.344649|3.799024|3.939507|1.911627|1.814686|1.865662|1.737410|1.593572|1.560068|1.654778|2.653478|1.376024|0.068514|0.075173|0.064438|0.104218|0.163234|0.217993|0.167376|0.214273|0.141555|0.141492|0.122266|0.500000|
|2.312388|2.687651|2.587318|2.935984|0.077113|3.811869|4.063476|4.427860|5.507394|8.780027|6.872306|4.505241|6.774859|6.976643|17.551476|2.726780|2.703243|2.436316|2.239328|2.252561|2.461898|18.538289|3.151995|4.296368|3.724724|2.166481|3.496913|3.700472|1.804428|1.734229|1.769760|1.668583|1.553632|1.528160|1.608075|2.604583|1.363904|0.060232|0.066072|0.058811|0.089054|0.138781|0.145004|0.200605|0.174910|0.173498|0.209557|0.141366|0.301592|0.500000|
|2.588835|2.959544|2.715182|2.945206|0.075157|3.827258|4.512211|5.097142|6.916504|8.761333|5.496155|4.040408|5.899357|6.933259|17.534943|2.705280|2.771968|2.470542|2.205069|2.171001|2.369729|17.417225|3.278999|4.622987|3.829227|2.246096|3.676995|3.728814|1.815027|1.708464|1.721674|1.601827|1.491100|1.481004|1.577565|2.480470|1.300608|0.066470|0.076322|0.065155|0.107916|0.198992|0.182467|0.138886|0.143391|0.209401|0.170735|0.141149|0.301223|0.301793|0.500000|
|4.836104|6.561599|6.704836|7.091745|0.142349|6.447349|6.333986|9.078381|4.631247|4.063602|3.825136|4.722595|7.417822|4.483665|3.103955|8.911622|17.799297|9.015147|5.656127|4.984981|5.683205|31.372616|9.891297|14.330502|8.899336|4.920321|7.452184|7.571192|3.329671|2.884791|2.628388|2.300885|2.181876|2.317556|2.661375|3.429083|1.799738|0.109110|0.122924|0.136038|0.150958|0.128070|0.105901|0.094026|0.092630|0.117699|0.104638|0.160018|0.078932|0.078479|0.083756|0.500000|
|2.439680|2.791567|3.104926|3.507204|0.089826|3.123833|2.806918|3.697203|2.456660|2.491679|2.538052|2.974684|5.513520|2.840776|2.101661|4.889100|5.635635|8.905830|17.792124|8.908778|5.629568|31.885819|9.730227|8.796523|14.086358|2.937980|4.695563|5.394278|2.709392|2.627262|2.354840|2.207090|2.261567|2.496137|2.718773|3.649265|2.016609|0.061724|0.063201|0.071045|0.068383|0.066957|0.060628|0.069614|0.062780|0.074392|0.076637|0.093602|0.053930|0.057261|0.056348|0.124642|0.500000|
|2.399084|2.813897|3.335978|4.028368|0.112018|3.393795|2.850490|3.642626|2.446457|2.510018|2.735177|3.368472|6.776125|2.713966|2.107695|5.617588|4.981805|5.697264|8.957048|17.762770|8.938323|55.648222|5.671519|6.054003|7.153316|3.251610|4.990216|6.525190|3.270989|3.404251|3.069060|2.929765|3.054112|3.381244|3.604445|4.856380|2.654309|0.062495|0.060865|0.068234|0.065945|0.064092|0.061537|0.075721|0.068553|0.068410|0.074127|0.087827|0.055113|0.057736|0.054995|0.108129|0.214091|0.500000|
|3.769344|3.919555|4.840968|4.070822|0.123259|3.174094|2.892069|4.229213|2.374865|2.145932|2.302204|2.743064|4.931587|2.034274|1.868475|3.627386|3.125998|2.732232|2.663086|2.953196|3.481081|29.705690|3.226898|4.136806|3.814709|7.455755|13.623358|16.572589|17.631396|8.868369|6.836424|4.645702|3.973375|4.270162|5.829270|5.549790|2.695520|0.115257|0.086514|0.106363|0.077252|0.061742|0.065115|0.058707|0.064016|0.053096|0.052476|0.061234|0.052234|0.048606|0.049271|0.083895|0.065978|0.076988|0.500000|
|3.598740|3.788222|4.743344|4.111084|0.119091|3.113602|2.814998|4.115712|2.303375|2.107771|2.235022|2.686847|4.877333|2.061986|1.818919|4.071583|3.572257|3.212311|3.186792|3.531661|4.039821|32.548844|3.737612|4.678670|4.436640|7.187800|12.813561|16.517375|17.630995|8.877692|5.581142|4.182285|3.968750|4.751458|7.270154|5.517103|2.789178|0.102820|0.083060|0.107506|0.074903|0.060698|0.061572|0.057592|0.060589|0.053990|0.053313|0.063195|0.049980|0.047618|0.048247|0.092890|0.078716|0.091670|0.303079|0.500000|
|2.897113|3.239906|4.004536|4.009952|0.137358|3.269944|2.827581|3.811535|2.379303|2.238476|2.539286|3.057331|5.808049|2.077238|1.960436|3.469561|2.829180|2.485817|2.507098|2.918754|3.540190|35.624536|2.888191|3.653412|3.447712|4.781744|7.412792|11.401219|7.008897|8.890278|17.704294|8.991740|5.650279|4.956961|5.675200|7.625819|3.336408|0.086092|0.070087|0.077476|0.069240|0.059963|0.066052|0.065759|0.072188|0.052976|0.054658|0.061732|0.055477|0.051727|0.050479|0.074160|0.062166|0.078590|0.196737|0.140749|0.500000|
|2.127064|2.345893|2.757350|2.919900|0.096141|2.539385|2.213842|2.908860|1.949520|1.910682|2.182832|2.538436|5.003138|1.803390|1.713274|2.729090|2.290753|2.108785|2.207672|2.590287|2.962516|31.325795|2.482227|3.095599|3.040342|3.050532|4.905735|6.704219|4.089839|5.614497|8.905782|17.737593|8.945411|5.662000|4.974521|13.503698|4.877058|0.061631|0.053324|0.057607|0.053951|0.049534|0.053940|0.058717|0.061844|0.046013|0.048705|0.053041|0.048337|0.046263|0.044072|0.059313|0.056236|0.073401|0.109285|0.096032|0.215239|0.500000|
|1.975695|2.130092|2.491325|2.583493|0.078670|2.176949|1.931098|2.609323|1.692202|1.658839|1.813091|2.109828|4.097047|1.649517|1.476405|2.723841|2.393592|2.355416|2.608770|3.059970|3.151885|30.343189|2.779738|3.350964|3.513968|2.845601|4.734690|6.205562|4.102191|5.637130|4.961808|5.629208|8.877148|17.762454|8.934129|12.470396|7.442582|0.055469|0.049438|0.056311|0.048687|0.044343|0.045412|0.049196|0.049217|0.042801|0.044615|0.049640|0.040526|0.040031|0.038795|0.060216|0.068703|0.091964|0.098988|0.113555|0.107656|0.124139|0.500000|
|2.538570|2.726048|3.289924|3.245708|0.096911|2.585248|2.296926|3.197124|1.949682|1.859681|2.002789|2.381194|4.508740|1.850901|1.625777|3.455303|3.025591|2.917128|3.146831|3.648757|3.877857|34.267912|3.385306|4.088573|4.185720|4.073638|6.824738|9.322264|7.014558|8.948932|5.668023|4.971648|5.664655|8.951138|17.701805|7.461269|3.916325|0.071103|0.061746|0.074153|0.058946|0.051315|0.051929|0.053147|0.053988|0.048213|0.049059|0.056528|0.044461|0.043421|0.042942|0.075816|0.080434|0.102968|0.149573|0.222699|0.124360|0.107872|0.217766|0.500000|
|1.636487|1.744940|1.982921|2.059544|0.062626|1.811233|1.629383|2.184013|1.463826|1.449681|1.587577|1.796837|3.483410|1.430403|1.316354|2.112524|1.886631|1.855038|2.022309|2.310104|2.375956|22.743699|2.243012|2.740717|2.856029|2.196077|3.706252|4.581802|2.915089|3.724942|3.792129|4.753983|7.030047|6.730805|4.570815|16.440942|17.557761|0.046314|0.041655|0.046047|0.041296|0.038378|0.039748|0.043539|0.043643|0.037237|0.039084|0.042318|0.036408|0.035968|0.034586|0.048387|0.054025|0.069113|0.075293|0.078646|0.088159|0.119802|0.224246|0.113094|0.500000|
|1.679121|1.825115|2.094475|2.244191|0.068672|1.971537|1.746122|2.305383|1.566197|1.571836|1.739589|1.987837|3.933867|1.563317|1.417189|2.352194|2.075294|2.058353|2.298707|2.697332|2.741219|27.230194|2.452210|2.958557|3.130208|2.271742|3.745894|4.785637|2.919302|3.735023|3.803910|4.772388|7.053658|6.736433|4.580336|16.444282|17.559996|0.046960|0.042777|0.047097|0.043293|0.040868|0.042174|0.048160|0.047381|0.040374|0.043010|0.046519|0.038956|0.038949|0.037034|0.052391|0.061419|0.083283|0.073344|0.078305|0.088424|0.120254|0.223352|0.113267|0.298921|0.500000|
|1.536119|1.653425|1.869194|1.981288|0.060652|1.777196|1.592020|2.102248|1.446080|1.451423|1.606632|1.803371|3.538120|1.427751|1.326194|2.019501|1.795901|1.762604|1.923761|2.207713|2.278273|22.263592|2.131146|2.607330|2.714053|2.016336|3.363449|4.167164|2.542476|3.176042|3.417389|4.417687|5.884408|4.905720|3.617529|17.004604|17.645384|0.043360|0.039405|0.042758|0.039790|0.037721|0.039363|0.044541|0.044328|0.036989|0.039364|0.041968|0.036757|0.036508|0.034661|0.046089|0.051417|0.066440|0.066157|0.067321|0.082286|0.121479|0.145643|0.089086|0.299991|0.299953|0.500000|
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