Version2.1
2020-12-17T16:49:57Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
03-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(cc1)NC(=O)[C@@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)NC5CCCCC5)C6CC6)O3 C20106871
RHF
6-31G(d)
(6D,7F)
Cc1ccc(cc1)NC(=O)[C@@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)NC5CCCCC5)C6CC6)O3
C01[X(C26H31N3O4)]
186
C1
557
O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)NC1CCCCC1)C1CC1)O2)Nc1ccc(cc1)C
O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)NC1CCCCC1)C1CC1)O2)Nc1ccc(cc1)C
Cc1ccc(NC(=O)[C@@H]2[C@@H]3O[C@@]4(C=C3)[C@@H]2C(=O)N(C5CC5)[C@@H]4C(=O)NC6CCCCC6)cc1
InChIKey=GCFPDJBRSQINIT-XGVVWFOMSA-N
InChI=1S/C26H31N3O4/c1-15-7-9-17(10-8-15)27-23(30)20-19-13-14-26(33-19)21(20)25(32)29(18-11-12-18)22(26)24(31)28-16-5-3-2-4-6-16/h7-10,13-14,16,18-22H,2-6,11-12H2,1H3,(H,27,30)(H,28,31)/t19-,20-,21+,22-,26+/m1/s1
InChI=1/C26H31N3O4/c1-15-7-9-17(10-8-15)27-23(30)20-19-13-14-26(33-19)21(20)25(32)29(18-11-12-18)22(26)24(31)28-16-5-3-2-4-6-16/h7-10,13-14,16,18-22H,2-6,11-12H2,1H3,(H,27,30)(H,28,31)/t19-,20-,21+,22-,26+/m1/s1/f/h27-28H
Cc1ccc(cc1)NC(=O)[C@@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)NC5CCCCC5)C6CC6)O3
C01[X(C26H31N3O4)]
186
C01
557
O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)NC1CCCCC1)C1CC1)O2)Nc1ccc(cc1)C
O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)NC1CCCCC1)C1CC1)O2)N[C]1[CH][CH][C]([CH][CH]1)C
C[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@@H]2[C@@H]3O[C@@]4(C=C3)[C@@H]2C(=O)N(C5CC5)[C@@H]4C(=O)NC6CCCCC6
InChIKey=GCFPDJBRSQINIT-XGVVWFOMSA-N
InChI=1S/C26H31N3O4/c1-15-7-9-17(10-8-15)27-23(30)20-19-13-14-26(33-19)21(20)25(32)29(18-11-12-18)22(26)24(31)28-16-5-3-2-4-6-16/h7-10,13-14,16,18-22H,2-6,11-12H2,1H3,(H,27,30)(H,28,31)/t19-,20-,21+,22-,26+/m1/s1
InChI=1/C26H31N3O4/c1-15-7-9-17(10-8-15)27-23(30)20-19-13-14-26(33-19)21(20)25(32)29(18-11-12-18)22(26)24(31)28-16-5-3-2-4-6-16/h7-10,13-14,16,18-22H,2-6,11-12H2,1H3,(H,27,30)(H,28,31)/t19-,20-,21+,22-,26+/m1/s1/f/h27-28H
3420.1700921960
-1465.4224674
1-A
21360.1297
120
437
557
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11.80774
-7.2063 0.5049 -1.1152
7.3096
|XX|YY|ZZ|XY|XZ|YZ|
-180.5379 -187.8630 -199.7150 7.5095 10.4404 -9.4778
|XX|YY|ZZ|XY|XZ|YZ|
8.8341 1.5090 -10.3430 7.5095 10.4404 -9.4778
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-127.7248 1.9024 -9.6322 -15.5082 40.4061 -23.0431 -26.4400 6.0449 4.2550 4.1096
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
10.9462 14.1068 15.9155 23.2069 26.9415 34.5249 43.0032 61.6728 65.7798 68.7373 75.9833 81.5253 111.3721 132.8729 143.0949 168.3648 179.9990 215.2627 225.0335 237.2167 246.6055 255.4013 271.5831 320.9460 340.9052 354.0067 361.7406 376.2234 382.9459 384.8513 404.1838 423.7139 446.7925 459.8837 464.3093 476.7173 483.1134 490.5549 508.1487 537.1366 544.8574 569.4104 599.2695 614.9332 633.5317 644.5299 697.8913 702.4317 732.7768 781.1718 787.6735 792.9200 811.5778 818.7736 822.9699 853.3780 861.0252 863.9697 872.7116 887.6970 901.1823 908.4228 912.8692 924.1574 930.2575 934.2833 941.6509 949.1025 965.9241 968.3106 976.3734 979.9872 1010.0579 1011.7919 1042.5498 1051.0595 1058.4262 1067.5884 1071.1281 1079.9280 1082.3335 1091.1992 1098.5606 1113.4644 1115.8841 1118.2326 1123.6867 1146.5610 1168.5361 1171.8140 1173.1178 1174.3480 1199.1916 1203.3147 1205.7540 1207.6423 1215.4283 1223.3733 1227.3172 1259.8799 1272.8865 1286.9574 1292.6497 1315.6492 1316.4396 1317.8973 1321.0983 1323.2999 1329.3562 1338.9403 1347.6630 1356.3086 1373.2724 1391.9331 1399.1490 1402.7330 1410.9706 1411.7087 1431.7679 1438.5660 1459.4286 1462.9791 1467.1561 1476.6369 1484.5113 1491.5750 1505.0807 1516.4811 1524.6725 1527.4474 1532.1464 1538.3631 1541.3269 1560.7405 1566.5791 1570.0860 1595.9008 1608.9818 1630.0068 1633.1843 1635.6873 1640.6522 1641.2722 1642.7519 1658.8473 1666.9933 1696.3438 1717.8460 1749.3008 1811.5677 1822.2676 1827.3478 1924.5117 1938.9207 1944.8800 3170.7044 3185.0926 3188.2812 3192.6005 3194.9403 3197.8420 3234.9249 3239.1531 3239.8105 3242.5481 3244.6740 3248.4333 3251.0348 3254.3751 3274.6197 3274.6737 3279.0149 3313.0072 3322.9745 3338.3057 3347.1311 3354.3878 3373.3035 3402.4081 3411.7107 3412.0403 3430.6556 3438.9412 3456.2595 3795.0519 3876.6458
4.4944 1.1599 4.0808 3.2318 3.3437 4.6472 8.8859 2.9935 4.9616 4.2348 4.2786 5.2016 4.4830 6.4409 3.9045 5.1065 4.7009 3.9859 4.7978 4.6517 1.8736 4.8137 4.5824 4.5464 5.1828 4.5248 2.1541 4.5426 4.2696 4.1682 6.6656 3.8510 4.1058 3.0985 1.8418 3.5033 2.2525 2.2684 2.1954 4.3316 3.3862 2.8692 2.9842 2.7942 4.4830 3.5577 5.2451 6.7807 4.8996 1.2726 2.7375 2.9603 4.2444 2.2667 2.6147 1.4362 4.0265 1.5756 2.4658 3.8031 2.8416 3.1052 1.9198 4.6477 2.9405 1.5515 3.4798 1.2665 2.8246 2.0168 2.7585 3.3680 1.4121 2.8311 2.7124 2.8631 2.4635 2.7886 1.6702 1.3463 3.1103 1.5891 1.3602 2.0167 2.2620 2.8226 2.5320 1.4385 2.7289 2.5037 1.5221 1.3032 2.1679 1.3667 2.0054 2.0369 1.9769 3.8455 1.3468 1.1966 2.2824 2.3203 2.3273 1.2138 1.9521 1.4666 1.8942 1.4429 2.8811 1.7129 2.2809 1.5820 1.4342 1.3597 2.7925 1.2488 1.7130 1.2629 1.7718 2.0317 1.4392 1.5003 1.3674 1.2769 1.8099 1.9630 1.3967 1.9784 1.4226 1.4873 1.5873 1.5611 1.7886 1.7071 1.3865 2.0963 2.6560 1.0987 1.0865 1.0471 1.0957 1.1077 1.0899 1.0928 1.1075 1.4074 2.4287 2.0332 3.0926 6.2354 3.1142 3.2346 7.6107 9.3897 9.6640 1.0711 1.0702 1.0750 1.0659 1.0632 1.0388 1.0939 1.0978 1.0927 1.0853 1.1028 1.1010 1.0939 1.0873 1.0901 1.1020 1.0858 1.0836 1.0588 1.0651 1.0896 1.0914 1.0954 1.0925 1.1172 1.0901 1.1153 1.1087 1.0933 1.0806 1.0787
0.0003 0.0001 0.0006 0.0010 0.0014 0.0033 0.0097 0.0067 0.0126 0.0118 0.0146 0.0204 0.0328 0.0670 0.0471 0.0853 0.0897 0.1088 0.1431 0.1542 0.0671 0.1850 0.1991 0.2759 0.3549 0.3341 0.1661 0.3788 0.3689 0.3637 0.6416 0.4074 0.4829 0.3861 0.2339 0.4691 0.3097 0.3216 0.3340 0.7363 0.5923 0.5481 0.6314 0.6225 1.0601 0.8708 1.5052 1.9712 1.5501 0.4576 1.0007 1.0966 1.6471 0.8953 1.0434 0.6163 1.7588 0.6929 1.1065 1.7657 1.3597 1.5098 0.9426 2.3387 1.4993 0.7979 1.8180 0.6722 1.5527 1.1142 1.5494 1.9057 0.8488 1.7076 1.7370 1.8635 1.6260 1.8726 1.1290 0.9251 2.1467 1.1148 0.9672 1.4732 1.6595 2.0795 1.8837 1.1141 2.1955 2.0255 1.2342 1.0589 1.8368 1.1659 1.7178 1.7502 1.7206 3.3910 1.1952 1.1191 2.1788 2.2642 2.2912 1.2379 1.9933 1.5008 1.9478 1.4887 2.9998 1.8093 2.4408 1.7147 1.5936 1.5521 3.2208 1.4477 2.0093 1.4828 2.1400 2.4772 1.8061 1.8920 1.7341 1.6405 2.3500 2.5732 1.8641 2.6806 1.9485 2.0445 2.1954 2.1766 2.5036 2.4500 2.0048 3.0448 3.9856 1.6758 1.7008 1.6456 1.7272 1.7568 1.7299 1.7375 1.7956 2.3043 4.1177 3.5350 5.5757 12.0567 6.0928 6.3637 16.6079 20.7981 21.5374 6.3447 6.3967 6.4385 6.4008 6.3940 6.2588 6.7444 6.7867 6.7575 6.7232 6.8407 6.8451 6.8117 6.7845 6.8871 6.9625 6.8782 7.0072 6.8881 6.9933 7.1921 7.2351 7.3440 7.4513 7.6616 7.4775 7.7336 7.7253 7.6951 9.1699 9.5514
0.2237 0.1161 0.2372 0.0136 0.4263 0.5584 6.1706 1.4655 0.6311 1.1806 1.4208 1.8547 3.5193 7.0272 3.4324 4.9344 1.6741 1.5795 2.1166 5.0387 0.4443 7.0916 2.1511 11.4308 1.0725 12.7729 3.7841 0.8211 1.4789 3.5579 23.5099 4.1245 0.1349 1.2741 37.9094 6.0672 22.8689 27.3475 0.9604 7.4089 6.3132 29.8519 10.2612 4.0343 13.1975 8.2238 6.7752 0.1407 31.9727 123.6784 13.1416 8.0464 26.2950 39.6791 2.7529 6.5135 18.8847 1.7776 7.4222 19.2092 11.0301 12.5618 0.3661 25.2938 0.7023 76.8014 2.1370 1.7055 2.9584 6.6091 14.7642 2.6059 0.9128 11.4713 24.1230 20.4328 0.6964 13.7909 2.1769 4.1336 10.4503 7.9421 0.5696 20.8067 22.5636 2.0292 2.4328 2.1746 6.6521 18.4838 4.0599 0.7958 7.5564 4.9978 8.0301 3.5419 18.8493 57.8076 0.5390 4.6070 43.4649 2.2613 1.2114 1.5914 10.8943 1.3605 4.8646 11.2888 2.8767 123.7978 64.6044 25.5174 18.9843 20.9158 55.8390 6.2236 38.3491 4.0861 35.1053 231.0680 30.5833 2.8714 41.5572 4.5834 55.1086 32.5135 0.6411 64.6088 6.4380 18.6274 2.0227 31.7359 91.8553 29.5105 21.6354 28.8852 231.9583 0.5198 0.1509 4.5512 4.1432 2.4775 10.8554 6.8962 2.4852 7.1580 142.8565 509.5541 242.4676 6.1205 266.1769 34.6772 345.8511 67.1646 725.8796 20.4087 22.0773 22.3039 12.9494 51.1178 57.6816 71.2363 69.2400 52.0615 12.7973 72.3509 36.6707 30.2069 20.9343 34.1990 29.6090 3.1325 17.9882 19.5623 16.1040 23.8770 33.0617 9.7600 1.8144 4.1447 3.5507 11.8652 5.6816 0.2599 323.6842 34.5779
0.5290 0.8962 0.2768 2.5345 3.4649 0.7407 0.6185 0.3729 1.8029 1.1110 0.1588 0.2170 0.2648 0.5490 0.4477 0.6724 0.3880 0.6518 0.5617 4.0193 0.0236 1.3976 1.3688 1.0200 0.4162 0.6041 0.4836 2.9125 3.9667 2.1923 2.5769 0.9492 0.3040 0.0944 0.9849 2.1055 1.6141 0.2557 1.1552 4.9121 5.4849 0.3015 4.9561 0.4626 1.1657 4.7578 0.5151 5.4916 1.3735 4.1925 2.2055 13.0757 2.1960 2.0376 4.1023 1.9561 11.1720 2.5952 13.9519 10.8855 6.9367 0.8280 2.9083 4.1549 10.1369 0.4172 6.5561 2.6538 1.0573 1.0807 5.7789 11.4743 0.7966 6.3898 2.3953 12.3238 0.9814 5.2327 4.9528 4.3972 4.7012 7.6655 1.3258 9.8215 8.3455 1.0386 4.8530 6.4495 2.0123 3.0365 1.1566 0.2389 5.0043 0.4906 1.0973 5.0979 23.8416 6.5726 0.5283 0.9101 2.7424 5.1292 17.9372 4.1066 19.2222 7.8201 6.3063 6.3695 9.9617 4.6958 16.9809 4.4585 10.0468 7.5521 1.4443 9.9832 9.0725 19.6425 1.9875 21.7988 2.1327 5.2945 5.4099 1.7303 3.2840 1.2632 2.6823 5.1721 0.2150 1.2072 4.3856 5.4330 4.4104 5.8904 21.6105 4.1672 0.6555 8.4387 28.8967 23.1867 22.5671 0.7629 17.3264 0.6741 1.6496 7.4398 10.3865 3.7196 15.1588 38.2211 82.5702 78.9776 39.7147 2.6128 12.6956 31.4112 7.0801 202.3670 36.5071 40.7243 204.2532 55.5673 87.5847 207.2016 49.0284 99.5930 108.3382 81.9831 47.1861 33.9475 70.5609 56.5674 34.5805 67.6550 161.2478 77.0828 98.1183 112.6864 78.0601 61.6180 100.8009 29.8369 139.5548 46.5536 128.7495 30.4955
0.7497 0.7470 0.7349 0.7431 0.7364 0.7168 0.5079 0.7387 0.6749 0.7478 0.7437 0.7388 0.4609 0.3465 0.7136 0.3097 0.1890 0.5388 0.7420 0.4857 0.3571 0.2482 0.3698 0.5233 0.3826 0.7497 0.2681 0.3560 0.4666 0.4187 0.6878 0.7471 0.7350 0.6624 0.5229 0.7312 0.1545 0.5203 0.6168 0.2712 0.6904 0.7130 0.2141 0.2182 0.3076 0.6787 0.7256 0.7461 0.4159 0.6554 0.5897 0.0799 0.5869 0.7074 0.4594 0.2631 0.1861 0.4332 0.1204 0.2042 0.2642 0.6618 0.0794 0.2052 0.1894 0.7057 0.5198 0.6870 0.4438 0.5754 0.0995 0.0860 0.6082 0.7328 0.5384 0.2810 0.6905 0.6979 0.6566 0.7495 0.4917 0.6876 0.6461 0.6563 0.7498 0.2052 0.4298 0.7388 0.6825 0.7184 0.3286 0.7425 0.7491 0.7479 0.7417 0.6141 0.3954 0.5424 0.5241 0.6611 0.7229 0.0230 0.2038 0.3225 0.1046 0.5164 0.6797 0.7383 0.0818 0.4421 0.2086 0.7290 0.7082 0.7499 0.3346 0.7401 0.4642 0.7487 0.7115 0.2199 0.7434 0.7122 0.4852 0.7229 0.3490 0.5555 0.7500 0.6318 0.6639 0.6313 0.7475 0.4268 0.5340 0.6190 0.4489 0.4685 0.7192 0.7419 0.7495 0.7479 0.7343 0.7291 0.7317 0.3016 0.7335 0.4881 0.3367 0.5837 0.4248 0.1777 0.4462 0.4632 0.2410 0.4143 0.4543 0.2382 0.7441 0.2145 0.6084 0.3697 0.0553 0.7253 0.6581 0.2099 0.2861 0.3352 0.7360 0.4515 0.2173 0.0339 0.7487 0.2206 0.6438 0.2467 0.0855 0.5565 0.3251 0.1573 0.4583 0.7355 0.5177 0.7468 0.1277 0.2198 0.2235 0.1494
0.8570 0.8552 0.8472 0.8526 0.8482 0.8350 0.6736 0.8497 0.8059 0.8557 0.8530 0.8498 0.6310 0.5146 0.8329 0.4729 0.3179 0.7002 0.8519 0.6538 0.5263 0.3977 0.5400 0.6871 0.5535 0.8570 0.4229 0.5251 0.6363 0.5903 0.8150 0.8552 0.8472 0.7969 0.6867 0.8448 0.2676 0.6845 0.7630 0.4267 0.8169 0.8325 0.3528 0.3582 0.4705 0.8086 0.8410 0.8546 0.5875 0.7919 0.7419 0.1479 0.7396 0.8286 0.6295 0.4166 0.3138 0.6045 0.2149 0.3392 0.4179 0.7965 0.1471 0.3405 0.3185 0.8275 0.6840 0.8145 0.6147 0.7305 0.1810 0.1584 0.7564 0.8458 0.6999 0.4387 0.8169 0.8220 0.7927 0.8568 0.6593 0.8149 0.7850 0.7925 0.8570 0.3405 0.6012 0.8498 0.8113 0.8361 0.4947 0.8523 0.8565 0.8557 0.8517 0.7609 0.5667 0.7033 0.6878 0.7960 0.8392 0.0450 0.3386 0.4877 0.1893 0.6811 0.8093 0.8495 0.1513 0.6132 0.3452 0.8433 0.8292 0.8571 0.5014 0.8506 0.6340 0.8563 0.8315 0.3606 0.8528 0.8319 0.6533 0.8392 0.5174 0.7142 0.8571 0.7743 0.7980 0.7740 0.8555 0.5983 0.6962 0.7647 0.6197 0.6381 0.8367 0.8518 0.8568 0.8558 0.8468 0.8433 0.8450 0.4634 0.8463 0.6560 0.5038 0.7372 0.5963 0.3018 0.6171 0.6331 0.3885 0.5859 0.6247 0.3848 0.8532 0.3532 0.7565 0.5398 0.1047 0.8408 0.7938 0.3469 0.4449 0.5021 0.8479 0.6222 0.3570 0.0656 0.8563 0.3614 0.7833 0.3957 0.1576 0.7151 0.4907 0.2719 0.6285 0.8476 0.6823 0.8550 0.2264 0.3604 0.3654 0.2600
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
6 6 6 6 6 6 6 7 6 8 6 1 6 1 6 6 6 6 1 6 8 7 6 1 6 8 7 6 6 6 6 6 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
5196.9738 33159.6372 36942.3509
0.99999 0.00350 -0.00024 -0.00351 0.99991 -0.01256 0.00020 0.01256 0.99992
1
0.01667 0.00261 0.00234
0.34727 0.05443 0.04885
15.75 20.30 22.90 33.39 38.76 49.67 61.87 88.73 94.64 98.90 109.32 117.30 160.24 191.17 205.88 242.24 258.98 309.72 323.77 341.30 354.81 367.47 390.75 461.77 490.49 509.34 520.46 541.30 550.97 553.72 581.53 609.63 642.83 661.67 668.04 685.89 695.09 705.80 731.11 772.82 783.93 819.25 862.22 884.75 911.51 927.33 1004.11 1010.64 1054.30 1123.93 1133.29 1140.84 1167.68 1178.03 1184.07 1227.82 1238.82 1243.06 1255.64 1277.20 1296.60 1307.02 1313.42 1329.66 1338.43 1344.23 1354.83 1365.55 1389.75 1393.18 1404.78 1409.98 1453.25 1455.74 1500.00 1512.24 1522.84 1536.02 1541.11 1553.78 1557.24 1569.99 1580.58 1602.03 1605.51 1608.89 1616.73 1649.65 1681.26 1685.98 1687.85 1689.62 1725.37 1731.30 1734.81 1737.53 1748.73 1760.16 1765.84 1812.69 1831.40 1851.64 1859.83 1892.93 1894.06 1896.16 1900.77 1903.93 1912.65 1926.44 1938.99 1951.43 1975.83 2002.68 2013.06 2018.22 2030.07 2031.13 2059.99 2069.78 2099.79 2104.90 2110.91 2124.55 2135.88 2146.04 2165.48 2181.88 2193.66 2197.66 2204.42 2213.36 2217.63 2245.56 2253.96 2259.00 2296.15 2314.97 2345.22 2349.79 2353.39 2360.53 2361.42 2363.55 2386.71 2398.43 2440.66 2471.60 2516.85 2606.44 2621.84 2629.15 2768.94 2789.67 2798.25 4561.94 4582.64 4587.23 4593.44 4596.81 4600.98 4654.34 4660.42 4661.36 4665.30 4668.36 4673.77 4677.51 4682.32 4711.45 4711.53 4717.77 4766.68 4781.02 4803.08 4815.78 4826.22 4853.43 4895.31 4908.69 4909.16 4935.95 4947.87 4972.79 5460.23 5577.63
0.581162
0.608927
0.609871
0.516523
-1464.841305
-1464.813540
-1464.812596
-1464.905945
3.130941D-04
MUNgauss
RevisionA2.0
retrievium
17-Dec-2020
DUDE Cc1ccc(cc1)NC(=O)[C@@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)NC5CCCCC5)C6CC6)O3 C20106871
RHF
6-31G(d)
(6D,10F)
C1
449.231457
|X|Y|Z|
51.489863 23.894722 134.677107
54.925308
29
|36.858105|
|12.606427|36.858105|
|7.528816|13.750274|36.858105|
|4.990385|7.845922|13.726616|36.858105|
|4.407113|6.775731|7.943583|13.734182|36.858105|
|5.011727|7.886728|6.937361|7.956247|13.675508|36.858105|
|7.541557|13.691719|8.029854|6.887810|7.910500|13.808277|36.858105|
|3.323341|4.512687|5.117483|7.698263|13.486050|7.971136|5.192877|53.358707|
|2.849183|3.668284|4.315486|6.266751|7.703951|5.211965|3.924222|19.260809|36.858105|
|2.857749|3.627791|4.505588|6.575097|6.597239|4.510355|3.649867|11.489672|15.831842|73.516695|
|2.342499|2.875362|3.219115|4.192081|4.974599|3.950111|3.107701|10.509808|12.389722|14.396749|36.858105|
|2.265442|2.754450|3.098287|3.983488|4.554672|3.649485|2.935964|8.973351|9.194133|12.398604|17.566122|0.500000|
|2.083400|2.484553|2.784083|3.476174|3.832857|3.157674|2.614370|6.947476|7.499991|12.247535|12.192554|0.241808|36.858105|
|2.137555|2.544559|2.915246|3.652329|3.838243|3.100835|2.613652|6.607031|7.283116|14.399993|8.540525|0.191050|17.748618|0.500000|
|1.813368|2.113309|2.328798|2.802522|3.041120|2.609856|2.216526|5.241298|4.985062|8.290302|7.615098|0.202360|12.517696|0.236446|36.858105|
|1.736583|2.012856|2.167654|2.568141|2.857936|2.536278|2.149468|4.910803|4.350889|6.892613|6.554150|0.167990|8.389615|0.164392|14.450499|36.858105|
|1.913693|2.250294|2.400905|2.877900|3.332298|2.973798|2.456080|5.933930|5.176695|7.691997|7.935299|0.171560|9.027889|0.170387|8.491433|12.534203|36.858105|
|2.161716|2.605049|2.778289|3.427387|4.197305|3.685264|2.910366|8.229075|6.903238|8.980999|12.155274|0.243877|7.984518|0.158048|6.638478|7.594026|12.294781|36.858105|
|2.050285|2.442128|2.578511|3.118977|3.763780|3.392834|2.726925|7.024719|5.529894|7.548618|8.638837|0.229450|6.066283|0.127876|5.942225|7.056407|8.640336|17.598625|0.500000|
|2.278015|2.751498|2.828675|3.407546|4.363047|4.129342|3.199243|8.113607|5.737706|7.671576|6.982531|0.152424|5.376348|0.121307|4.477472|5.102514|7.990212|12.518573|0.252788|36.858105|
|2.554162|3.139411|3.138871|3.758911|5.109063|5.177317|3.825799|9.214536|5.565243|7.422218|5.781307|0.134374|4.343784|0.104242|3.632577|3.927095|5.364546|7.821097|0.188039|15.840484|73.516695|
|2.024490|2.378119|2.424619|2.826254|3.432713|3.324299|2.715011|5.847647|4.324255|6.300021|5.191199|0.118161|4.749425|0.109093|4.199591|5.093509|8.203604|8.149941|0.184128|14.058782|14.924917|53.358707|
|1.822047|2.113348|2.194987|2.554444|2.974238|2.791964|2.339437|5.025924|4.006132|6.084054|5.161801|0.119131|5.402929|0.119725|5.170823|7.048190|12.510658|7.756049|0.178296|8.059562|9.645374|17.912928|36.858105|
|1.768649|2.034167|2.114433|2.435169|2.780696|2.615020|2.228256|4.556680|3.660548|5.780060|4.445861|0.102961|5.004724|0.116904|4.692591|5.930785|8.886233|5.771099|0.133475|6.086471|8.057815|12.416059|17.579006|0.500000|
|1.627401|1.857059|1.912408|2.183439|2.499848|2.388270|2.044951|4.099436|3.194941|4.959248|4.043177|0.101346|4.141935|0.094835|4.439091|6.285707|7.588675|5.714853|0.157151|5.661963|7.642919|10.508285|12.446733|0.243481|36.858105|
|1.624549|1.853164|1.898082|2.162074|2.490396|2.400233|2.052459|4.086069|3.112850|4.774202|3.941678|0.102763|3.784486|0.086992|4.109403|5.628251|6.299330|5.662887|0.175006|5.553077|7.791407|9.082906|8.006631|0.162633|15.835029|73.516695|
|1.481105|1.667715|1.717183|1.933784|2.165443|2.074501|1.813069|3.452209|2.705454|4.343236|3.296885|0.083949|3.545387|0.084434|3.881199|5.210171|5.568538|4.202735|0.114357|4.142570|5.965080|7.303626|7.834257|0.209991|14.186786|15.062327|53.358707|
|1.344687|1.497288|1.534982|1.707550|1.890006|1.825299|1.618543|2.957511|2.291272|3.724777|2.732953|0.071918|2.886616|0.070392|3.223419|4.113176|4.062026|3.341739|0.094731|3.271203|4.944325|5.365630|4.983953|0.133093|7.723252|11.983539|17.785629|36.858105|
|1.255939|1.384725|1.412897|1.553401|1.702524|1.657357|1.489417|2.611694|2.010075|3.318515|2.320243|0.060853|2.469540|0.061890|2.680007|3.236682|3.259564|2.736581|0.075938|2.750632|4.274989|4.490843|3.961954|0.113439|5.190663|8.062365|10.619869|12.450521|36.858105|
|1.150889|1.258683|1.281163|1.397019|1.518608|1.484276|1.347197|2.303094|1.761306|2.928710|2.008189|0.053605|2.111416|0.053550|2.303470|2.704985|2.656790|2.316973|0.065377|2.311258|3.677423|3.628181|3.064932|0.085883|3.859288|6.489243|6.814011|7.532291|12.437184|36.858105|
|1.114850|1.218905|1.249049|1.364621|1.472366|1.426037|1.295597|2.237063|1.727753|2.892166|1.983930|0.053691|2.104074|0.053475|2.357300|2.748736|2.581891|2.250427|0.064108|2.177311|3.460902|3.328843|2.842197|0.078698|3.533795|6.060480|6.023128|6.432712|7.519519|12.442629|36.858105|
|1.175781|1.293888|1.331345|1.465997|1.589109|1.529274|1.378264|2.443921|1.897404|3.150432|2.224841|0.060862|2.345678|0.058701|2.703462|3.229614|2.931699|2.553929|0.074298|2.410833|3.789976|3.643984|3.159087|0.084512|4.095624|7.298475|6.772013|7.528586|6.445458|7.541352|12.444005|36.858105|
|1.288347|1.431853|1.480951|1.649812|1.803478|1.720436|1.531492|2.822338|2.219797|3.652114|2.674256|0.072164|2.870268|0.070274|3.379686|4.278090|3.812493|3.152747|0.091034|2.922418|4.453488|4.519629|4.171280|0.110334|5.811047|9.794126|10.462884|12.433437|7.539132|6.450259|7.527520|12.437781|36.858105|
|1.979837|2.286540|2.274136|2.569100|3.081999|3.130802|2.632402|4.899988|3.480013|5.279049|3.827410|0.090811|3.592515|0.087591|3.224606|3.744113|5.176989|5.116175|0.125623|7.757147|11.901424|18.103778|7.599353|0.195287|5.882200|9.268375|6.410864|3.642794|3.241101|2.629735|2.341982|2.482050|2.975028|36.858105|
|1.750406|1.977928|1.951735|2.159678|2.526284|2.595358|2.252293|3.906146|2.782060|4.324030|3.074234|0.076234|2.930926|0.072276|2.777895|3.261830|4.116149|3.984985|0.105424|5.246795|8.493827|10.187950|5.878620|0.153547|5.786311|9.544785|6.737457|4.045458|3.679659|2.978467|2.555627|2.670514|3.139812|12.663203|36.858105|
|1.984116|2.267823|2.199500|2.433149|2.930342|3.116643|2.659965|4.498716|3.054233|4.651219|3.258091|0.080486|2.950524|0.073198|2.705574|3.077321|3.933818|4.197910|0.110638|6.095698|11.180053|10.223792|5.075358|0.128071|4.610960|8.117761|5.191251|3.205774|2.893259|2.444853|2.171994|2.296203|2.654359|12.790215|12.753054|36.858105|
|2.023511|2.394608|2.607004|3.169512|3.590922|3.101579|2.569660|6.340090|5.998836|9.425042|8.301978|0.165332|13.478966|0.255872|8.393003|8.370155|13.544296|8.383300|0.164466|6.450243|8.573720|8.645279|7.907990|0.213923|5.147781|7.731674|5.905706|3.315834|2.836574|2.346567|2.284713|2.515200|3.150795|4.573216|3.558185|3.485106|73.516695|
|17.528068|8.827475|6.001137|4.333861|3.954734|4.532535|6.513760|4.180544|2.669948|4.768205|2.219633|0.058959|2.005039|0.057227|1.744405|1.679380|1.860155|2.072365|0.054265|2.209808|4.386749|2.712719|1.792039|0.048745|1.597214|2.816267|1.989684|1.325994|1.246674|1.141105|1.100922|1.154648|1.264262|1.977149|1.749774|1.981024|3.513727|0.500000|
|17.546825|8.827773|5.753828|4.231503|3.944709|4.635684|6.859915|4.182346|2.621431|4.593951|2.204135|0.059749|1.949567|0.054960|1.719541|1.659853|1.821961|2.065846|0.055115|2.185429|4.383438|2.647766|1.745980|0.046832|1.576856|2.820673|1.952413|1.310466|1.223793|1.126492|1.090800|1.151070|1.255334|1.911518|1.709627|1.945581|3.373624|0.302253|0.500000|
|17.571901|8.838638|7.196540|4.726082|3.947848|4.172489|5.577030|4.165045|2.704987|4.937811|2.233102|0.060550|2.010151|0.057846|1.759747|1.670757|1.817647|2.034475|0.053737|2.103642|4.118989|2.558290|1.716778|0.046420|1.539921|2.729458|1.918216|1.284241|1.201047|1.104146|1.074804|1.133426|1.238895|1.824722|1.621684|1.813135|3.432494|0.302050|0.301858|0.500000|
|6.974670|8.934678|17.696374|8.978371|5.663880|4.983819|5.680009|5.648420|3.745869|7.244212|2.886287|0.078141|2.573513|0.075957|2.183753|2.016596|2.193194|2.482054|0.064385|2.484829|4.789813|2.954402|2.002327|0.053981|1.760644|3.099112|2.175058|1.437896|1.330270|1.212191|1.186993|1.261861|1.396667|2.040390|1.772614|1.966755|4.251909|0.157181|0.147470|0.219937|0.500000|
|4.083954|5.620863|8.923523|17.821856|8.919164|5.655052|4.967953|9.490656|6.784206|14.763909|4.448733|0.119295|3.783973|0.114434|3.020264|2.687830|2.947314|3.447210|0.086815|3.272490|6.155733|3.733233|2.550744|0.067819|2.180226|3.817382|2.642975|1.714627|1.556916|1.400569|1.377940|1.484103|1.674106|2.453917|2.071849|2.285868|5.888237|0.100932|0.098012|0.112781|0.217331|0.500000|
|4.091139|5.626020|4.984617|5.654651|8.908339|17.708019|8.938976|10.047490|4.901056|7.225022|3.988285|0.101288|3.154194|0.083712|2.638636|2.630590|3.148527|3.978091|0.102468|4.763782|11.586499|5.119569|3.033787|0.077860|2.596319|4.679427|3.028442|1.950096|1.762558|1.572205|1.499318|1.610207|1.816238|3.590660|2.947521|3.685620|5.665593|0.106473|0.109643|0.096050|0.108034|0.124230|0.500000|
|6.987398|8.899546|5.678191|4.957766|5.643161|8.979374|17.690620|5.748063|3.307833|5.448400|2.745936|0.072313|2.344432|0.064550|2.024560|1.990825|2.270363|2.656894|0.069988|2.974865|6.356186|3.509455|2.209740|0.058589|1.957375|3.507310|2.373441|1.567493|1.450902|1.317697|1.261389|1.336080|1.475302|2.563505|2.230958|2.660878|4.161804|0.180320|0.199109|0.140626|0.124385|0.107744|0.217090|0.500000|
|3.089203|4.066717|4.295060|5.742754|9.336557|7.681307|4.940929|25.961211|9.504199|10.902970|7.410626|0.174528|4.833355|0.121230|3.792333|3.731194|4.679590|7.006704|0.167701|7.737071|17.870500|6.895271|4.092577|0.100066|3.329859|5.995566|3.723476|2.329710|2.038725|1.789557|1.724961|1.891404|2.192913|4.171726|3.266657|3.890840|8.319517|0.080203|0.081211|0.078027|0.098262|0.142905|0.236825|0.117239|0.500000|
|1.726292|1.992125|2.207856|2.626623|2.773144|2.383061|2.059304|4.624547|4.310746|7.533419|5.912281|0.174237|8.234866|0.196430|17.758506|8.831675|5.769093|5.006974|0.132684|3.626918|5.473086|4.636302|4.036974|0.104288|3.673110|6.212244|4.541361|2.900802|2.451835|2.157795|2.249699|2.582577|3.139552|2.731753|2.413488|2.357044|10.348855|0.045982|0.045549|0.046957|0.058299|0.079659|0.066160|0.052314|0.091492|0.500000|
|1.600655|1.833170|1.953635|2.272998|2.512243|2.276526|1.956731|4.196834|3.558647|5.709281|4.962829|0.134961|5.725070|0.124502|8.813960|17.776069|8.213091|5.885500|0.169238|4.361683|6.170192|6.129329|6.153964|0.145103|6.638917|11.043192|7.830759|4.770788|3.577781|3.009881|3.135231|3.850850|5.333632|3.458563|3.169731|2.923630|10.325450|0.043038|0.042809|0.042836|0.050749|0.065589|0.065939|0.050883|0.089467|0.198603|0.500000|
|1.476952|1.660077|1.714903|1.928422|2.142677|2.043901|1.794282|3.391606|2.685254|4.374440|3.219629|0.080813|3.593499|0.087020|3.854465|4.989490|5.414768|3.954702|0.103562|3.918364|5.678943|6.933023|7.534044|0.242167|9.441288|10.870637|26.064531|9.005107|7.383928|4.687737|4.140877|4.376872|6.322513|4.598017|4.648737|3.609677|8.071995|0.040678|0.039535|0.039104|0.044474|0.053985|0.060419|0.047834|0.073692|0.091980|0.145374|0.500000|
|1.352451|1.504922|1.532007|1.699074|1.893518|1.847773|1.637859|2.956708|2.251684|3.625145|2.669952|0.070856|2.722905|0.066324|2.996238|3.777363|3.816705|3.315795|0.096498|3.318013|5.089175|5.387983|4.687606|0.119763|7.402724|13.520796|12.672204|17.598309|8.889627|6.823948|5.689396|6.835549|8.905287|3.716220|4.318373|3.414268|5.477914|0.036982|0.036804|0.035767|0.039728|0.047061|0.055311|0.044299|0.065432|0.075144|0.120400|0.182502|0.500000|
|1.280819|1.410504|1.429382|1.565576|1.724595|1.695504|1.525607|2.631136|2.001431|3.291436|2.279534|0.059250|2.395214|0.060244|2.526952|3.019279|3.172024|2.707339|0.074449|2.815984|4.415076|4.694884|3.997746|0.116066|5.073541|7.844780|9.710653|8.848751|17.540102|8.798772|5.480900|4.837372|5.498694|3.548520|4.226370|3.188564|4.954336|0.035452|0.034695|0.033887|0.037268|0.043288|0.050397|0.041492|0.057380|0.063742|0.089982|0.193044|0.215539|0.500000|
|1.245805|1.372630|1.408029|1.549066|1.685428|1.628848|1.466937|2.580867|2.009018|3.352735|2.311960|0.060336|2.523705|0.063829|2.744371|3.273481|3.257908|2.672403|0.072889|2.652455|4.109790|4.307865|3.880073|0.115863|4.753516|7.126958|9.713445|8.856382|17.471062|8.852618|6.778418|5.664642|6.797778|3.084163|3.359139|2.693699|5.184395|0.034412|0.033578|0.033192|0.036960|0.043364|0.047750|0.039541|0.055402|0.069974|0.099349|0.218543|0.174182|0.302497|0.500000|
|1.149695|1.255905|1.271731|1.383174|1.509655|1.486214|1.350052|2.284428|1.728783|2.857562|1.964191|0.052666|2.025843|0.051262|2.194038|2.572460|2.555195|2.283673|0.065212|2.304107|3.702151|3.596440|2.956241|0.081101|3.759383|6.597498|6.274440|6.785220|8.858806|17.505332|8.851214|6.786394|5.660773|2.633020|3.055985|2.513252|3.977308|0.031633|0.031384|0.030573|0.033351|0.038336|0.043955|0.036836|0.049617|0.057063|0.079286|0.115586|0.200949|0.214846|0.173823|0.500000|
|1.102866|1.199891|1.218903|1.321446|1.429000|1.400996|1.280214|2.147487|1.638320|2.743597|1.842115|0.049067|1.942151|0.049824|2.091198|2.407843|2.386501|2.095233|0.058561|2.107297|3.388109|3.293193|2.737155|0.078118|3.291939|5.488902|5.649717|5.496581|8.841022|17.544535|8.805702|5.490750|4.839854|2.429521|2.743338|2.269479|3.833995|0.030478|0.029977|0.029421|0.032127|0.036776|0.041096|0.034870|0.046135|0.054684|0.072989|0.113236|0.140021|0.211953|0.215331|0.303617|0.500000|
|1.054435|1.147000|1.172487|1.273775|1.368673|1.330639|1.216348|2.063338|1.584362|2.661455|1.800095|0.049052|1.891218|0.048435|2.103768|2.407771|2.268120|2.019920|0.057803|1.961464|3.159601|2.956351|2.464590|0.067970|2.990332|5.243395|4.858877|4.830761|5.486029|8.823119|17.540545|8.813712|5.486657|2.097437|2.291263|1.978805|3.605502|0.028922|0.028735|0.028279|0.031030|0.035690|0.038796|0.032993|0.044108|0.056330|0.075453|0.093331|0.127354|0.123106|0.139282|0.215057|0.211488|0.500000|
|1.102081|1.204055|1.239023|1.354041|1.452348|1.399059|1.273298|2.203281|1.715874|2.896961|1.965471|0.053038|2.122017|0.054344|2.386045|2.750858|2.557146|2.197083|0.061819|2.109110|3.344655|3.218343|2.778906|0.078473|3.345140|5.579346|5.751195|5.645950|6.766640|8.850473|17.496779|8.849674|6.776295|2.255906|2.413240|2.063670|4.097264|0.030270|0.029857|0.029590|0.032812|0.038149|0.040630|0.034336|0.046845|0.063637|0.086523|0.115214|0.131544|0.139021|0.199348|0.173751|0.214673|0.303382|0.500000|
|1.175887|1.292807|1.323472|1.453735|1.582719|1.533923|1.383079|2.429407|1.864254|3.074009|2.177376|0.059916|2.242018|0.055984|2.552358|3.039152|2.811186|2.522963|0.074606|2.408402|3.823708|3.613417|3.045546|0.079904|3.989834|7.507508|6.242195|6.785784|5.661583|6.787313|8.850114|17.502622|8.853106|2.478678|2.712982|2.345934|4.249256|0.032029|0.032111|0.031422|0.034764|0.040674|0.045094|0.037388|0.052589|0.067592|0.099685|0.109170|0.201477|0.126817|0.131192|0.199682|0.139304|0.214787|0.173719|0.500000|
|1.140688|1.252838|1.294683|1.424615|1.532409|1.466719|1.326253|2.350449|1.835430|3.072070|2.148491|0.059474|2.277375|0.057407|2.664031|3.113546|2.746331|2.412624|0.070387|2.238791|3.540362|3.312527|2.852254|0.076352|3.545985|6.357482|5.606712|5.491993|4.835309|5.491245|8.809053|17.543945|8.833307|2.238028|2.358869|2.074918|4.248765|0.031049|0.031014|0.030667|0.034233|0.040270|0.042615|0.035625|0.050136|0.072251|0.103643|0.103791|0.140217|0.106575|0.126802|0.139331|0.123118|0.211355|0.214624|0.303685|0.500000|
|1.279431|1.421314|1.479259|1.650124|1.788968|1.692393|1.509729|2.795487|2.230710|3.717934|2.683010|0.071986|2.983364|0.073715|3.564860|4.446038|3.845983|3.079675|0.086740|2.815649|4.278654|4.339533|4.091594|0.112593|5.249515|8.313584|9.611965|8.868655|6.803821|5.669373|6.775472|8.828864|17.491822|2.846278|2.921353|2.492326|5.835913|0.034929|0.034475|0.034289|0.038911|0.046834|0.049224|0.040230|0.059631|0.092731|0.152378|0.183098|0.174561|0.139782|0.200800|0.131216|0.126959|0.139134|0.199325|0.173540|0.214332|0.500000|
|1.341254|1.498845|1.556052|1.745722|1.916022|1.816156|1.605523|3.033716|2.397145|3.908691|2.954748|0.080960|3.129500|0.075322|3.805729|4.968199|4.210819|3.524202|0.104898|3.156562|4.770412|4.756498|4.390251|0.110702|6.199682|11.321189|9.530599|8.866189|5.506477|4.843879|5.486733|8.806011|17.558643|3.024481|3.124168|2.710297|5.966302|0.036366|0.036334|0.035832|0.040671|0.049321|0.053287|0.042789|0.065685|0.098209|0.185272|0.155432|0.216804|0.123724|0.139760|0.126924|0.106706|0.123122|0.139150|0.214992|0.211707|0.302282|0.500000|
|2.019511|2.324311|2.311980|2.594232|3.072378|3.118242|2.655689|4.764619|3.412750|5.302433|3.610194|0.084874|3.504921|0.087896|3.069063|3.451491|4.688050|4.483762|0.107434|6.292404|10.110433|12.317316|6.417416|0.188921|4.831505|7.431613|5.683341|3.269014|3.022276|2.462571|2.198045|2.288737|2.716262|17.677680|8.633115|8.670495|8.059422|0.056648|0.053686|0.051678|0.057774|0.068820|0.097526|0.071752|0.109119|0.072700|0.087448|0.119466|0.090168|0.092132|0.082014|0.067602|0.064286|0.054858|0.059636|0.062736|0.057790|0.073810|0.075653|0.500000|
|1.658198|1.850829|1.821029|1.990150|2.288489|2.357444|2.086758|3.461845|2.480971|3.938441|2.690589|0.067141|2.627573|0.066061|2.498053|2.882639|3.521139|3.330375|0.087731|4.165924|6.895257|7.593352|4.825720|0.136056|4.777706|7.708002|6.115940|3.803339|3.693128|2.998731|2.520659|2.556034|2.945575|8.602151|17.708581|8.560007|5.638484|0.046406|0.044959|0.042780|0.046279|0.053145|0.073308|0.057766|0.078680|0.061069|0.078227|0.122359|0.110553|0.122395|0.094506|0.085091|0.078476|0.063044|0.066495|0.071621|0.062653|0.077064|0.079433|0.213537|0.500000|
|1.655653|1.866887|1.854550|2.057790|2.391232|2.427648|2.109240|3.733968|2.691763|4.181543|3.059057|0.077233|2.918326|0.071106|2.862501|3.450673|4.222172|4.043548|0.111410|5.019607|7.894406|9.444814|6.048808|0.149377|7.010469|12.267067|7.941748|4.866601|4.217101|3.382724|2.872956|3.056682|3.628576|8.573505|17.744022|8.664956|6.191621|0.045651|0.045088|0.042859|0.047010|0.055277|0.075990|0.057825|0.086593|0.069271|0.096009|0.141428|0.152672|0.134139|0.102678|0.098253|0.084305|0.071000|0.073908|0.087631|0.073709|0.090809|0.100725|0.171189|0.292105|0.500000|
|2.022980|2.324666|2.249216|2.498321|3.046020|3.263059|2.753077|4.725467|3.145256|4.715447|3.385799|0.085185|2.956832|0.072724|2.739664|3.117505|3.919988|4.446233|0.122534|6.468066|12.615149|9.526753|4.793759|0.115285|4.530772|8.574459|4.950892|3.127577|2.753993|2.370393|2.137848|2.300020|2.644157|8.665542|8.633744|17.764935|6.007709|0.055477|0.055565|0.051285|0.055613|0.064936|0.109268|0.076583|0.116578|0.066575|0.082860|0.093150|0.094444|0.082567|0.070633|0.068367|0.060577|0.054394|0.056024|0.066098|0.058028|0.068168|0.076507|0.172313|0.170825|0.213647|0.500000|
|2.038512|2.306915|2.199729|2.389446|2.856740|3.122806|2.724059|4.225098|2.827652|4.379667|2.906025|0.072219|2.651361|0.067258|2.409709|2.671641|3.329726|3.544964|0.092917|4.902065|9.506822|7.617451|4.090361|0.108074|3.700977|6.459524|4.369233|2.766082|2.574368|2.213919|1.970682|2.053545|2.330478|8.665886|8.560603|17.722255|5.482656|0.057153|0.055648|0.051380|0.054611|0.061727|0.102796|0.077121|0.099710|0.059078|0.070375|0.086388|0.080929|0.079016|0.067354|0.063116|0.057982|0.050338|0.052324|0.058129|0.051948|0.061433|0.065554|0.214612|0.208231|0.171343|0.292899|0.500000|
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