Version2.0
2020-01-30T09:55:11Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
15-Oct-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCc3nn(C)c4c(=O)[nH]c(c2cc(S(=O)(=O)NCCNc1ccccc1)ccc2OCC)nc34 487042 CHEMBL494817
RHF
6-31G(d)
(6D,7F)
CCCc3nn(C)c4c(=O)[nH]c(c2cc(S(=O)(=O)NCCNc1ccccc1)ccc2OCC)nc34
C01[X(C25H30N6O4S1)]
192
C1
604
CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)NCCNc1ccccc1)C
CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)NCCNc1ccccc1)C
CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)NCCNc4ccccc4
InChIKey=DDDBSNBQLYVDKA-UHFFFAOYSA-N
InChI=1S/C25H30N6O4S/c1-4-9-20-22-23(31(3)30-20)25(32)29-24(28-22)19-16-18(12-13-21(19)35-5-2)36(33,34)27-15-14-26-17-10-7-6-8-11-17/h6-8,10-13,16,26-27H,4-5,9,14-15H2,1-3H3,(H,28,29,32)
InChI=1/C25H30N6O4S/c1-4-9-20-22-23(31(3)30-20)25(32)29-24(28-22)19-16-18(12-13-21(19)35-5-2)36(33,34)27-15-14-26-17-10-7-6-8-11-17/h6-8,10-13,16,26-27H,4-5,9,14-15H2,1-3H3,(H,28,29,32)/f/h29H
CCCc3nn(C)c4c(=O)[nH]c(c2cc(S(=O)(=O)NCCNc1ccccc1)ccc2OCC)nc34
C01[X(C25H30N6O4S1)]
192
C01
604
CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)NCCNc1ccccc1)C
CCC[C@@H]1NN([C@H]2[C@@H]1N=C(NC2=O)c1cc(ccc1OCC)S(=O)(=O)NCCNc1ccccc1)C
CCC[C@@H]1NN(C)[C@H]2[C@@H]1N=C(NC2=O)c3cc(ccc3OCC)[S](=O)(=O)NCCNc4ccccc4
InChIKey=QXXDZMDVUVEEEH-WWNPGLIZSA-N
InChI=1S/C25H34N6O4S/c1-4-9-20-22-23(31(3)30-20)25(32)29-24(28-22)19-16-18(12-13-21(19)35-5-2)36(33,34)27-15-14-26-17-10-7-6-8-11-17/h6-8,10-13,16,20,22-23,26-27,30H,4-5,9,14-15H2,1-3H3,(H,28,29,32)/t20-,22+,23-/m0/s1
InChI=1/C25H34N6O4S/c1-4-9-20-22-23(31(3)30-20)25(32)29-24(28-22)19-16-18(12-13-21(19)35-5-2)36(33,34)27-15-14-26-17-10-7-6-8-11-17/h6-8,10-13,16,20,22-23,26-27,30H,4-5,9,14-15H2,1-3H3,(H,28,29,32)/t20-,22+,23-/m0/s1/f/h29H
3933.7257601432
-1987.7631006
1-A
27619.3626
135
469
604
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9.98541
0.7652 -3.6313 5.7853
6.8732
|XX|YY|ZZ|XY|XZ|YZ|
-227.2609 -195.5792 -243.1547 7.7331 7.4627 -18.5855
|XX|YY|ZZ|XY|XZ|YZ|
-5.2626 26.4190 -21.1564 7.7331 7.4627 -18.5855
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
63.4962 -147.0962 87.0505 -11.1199 24.0467 38.9049 -59.5642 0.8671 59.3057 -30.9770
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-25972.9495 -7745.7411 -3441.5246 -381.2619 527.8505 445.0239 -286.8363 -20.0840 -183.7499 -5482.9448 -4900.6083 -1873.8072 -29.8540 -107.5371 52.8602
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510.20493
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
6.5053 8.6084 13.8346 20.2761 29.1718 37.3554 44.3077 50.6435 60.2738 63.8991 71.9805 78.4732 84.6707 100.0391 109.0663 111.8987 119.6877 134.5103 139.1568 162.9465 189.1165 194.9913 204.0005 213.6921 229.1884 238.8748 248.5774 251.4597 260.7771 268.0804 273.4453 282.5491 290.1721 318.3691 328.3569 350.7237 370.3586 420.0940 422.0502 436.3145 449.7053 456.2790 473.3903 479.4570 514.9722 534.1292 548.4446 552.7826 575.2253 596.1079 602.2998 619.6203 634.7374 660.5599 668.2984 679.1836 683.1153 690.0715 709.0365 719.3596 752.5483 763.4228 772.2000 774.7117 789.2761 808.1880 812.8363 838.7506 846.4445 847.0572 875.0953 882.7894 898.9870 900.0973 918.6462 927.1117 938.6441 953.7040 961.3883 968.3818 993.2926 995.3436 1018.2670 1076.6401 1080.7657 1088.9601 1100.1449 1111.9132 1112.4291 1120.3915 1130.6230 1151.2527 1157.2969 1158.5337 1185.5656 1191.6315 1194.7384 1208.2706 1212.1656 1214.2425 1217.6940 1222.6666 1242.9241 1245.1561 1254.5752 1260.1456 1263.4342 1271.9741 1296.8738 1303.3924 1306.8136 1325.6796 1354.1655 1355.2801 1369.7926 1379.8829 1406.8781 1412.4649 1420.3295 1433.3560 1437.9906 1441.9922 1450.5316 1455.3191 1462.5690 1475.0458 1478.5281 1486.7997 1539.0894 1544.5071 1558.9425 1563.0905 1565.5363 1571.4717 1585.1715 1605.5171 1611.4061 1611.5903 1624.6188 1626.8882 1629.8377 1637.7063 1638.7742 1642.1280 1643.6876 1653.2146 1657.4197 1660.7123 1662.0339 1669.4599 1672.5441 1677.3407 1682.0917 1698.5624 1713.9395 1755.8441 1766.3287 1792.1444 1798.2441 1810.5591 1829.9774 1962.9605 3190.5324 3195.7430 3205.8955 3213.5870 3217.7257 3219.6998 3229.3307 3231.5468 3241.9646 3248.6817 3254.4227 3261.6284 3271.4064 3272.7440 3290.3652 3300.5084 3303.9185 3308.9746 3345.7131 3358.3270 3369.0601 3369.6794 3386.6093 3398.6687 3412.1472 3429.0644 3435.6096 3808.3754 3809.7237 3876.3348
6.3894 5.0078 4.6437 3.6924 3.3100 4.4756 3.3271 2.8682 2.0430 4.2634 3.4268 3.1951 2.1784 4.4107 3.5918 1.9756 2.0565 2.8336 4.8050 4.9990 3.5202 5.3672 6.2976 3.6947 5.4233 4.7351 4.4715 3.3780 1.1831 4.7086 3.2155 1.4666 4.1344 3.4882 4.6943 5.1987 6.3580 5.2944 5.2358 5.0764 4.8600 2.9998 3.3794 5.1675 3.7241 4.4449 3.6079 3.7000 3.9584 3.0435 4.8075 4.2907 2.3808 4.4660 4.1629 6.2099 4.8245 2.8154 5.4064 5.3056 3.6147 4.4162 2.0105 3.5683 3.8572 1.2234 3.8417 3.7520 4.8327 1.6648 1.6116 8.6019 2.4439 1.4459 2.5312 1.2771 1.4321 1.6225 2.0427 2.5255 3.2371 1.5114 2.7949 1.4592 5.7140 1.3573 4.2217 1.3703 1.3025 2.8271 2.3181 3.9724 3.2713 3.0092 2.1131 2.1377 3.0422 2.3215 2.1228 2.4061 2.0155 2.9253 2.1934 2.4947 2.5967 2.2801 1.2856 4.6698 1.5514 2.5362 1.1504 1.4978 2.7881 1.5556 1.7778 2.0864 3.1768 2.8157 2.3555 1.1072 1.5027 1.3912 1.1406 1.6065 1.4253 4.0385 4.5347 1.3658 1.5079 1.3249 1.8086 1.9988 1.3383 3.9352 1.3572 2.1911 1.6456 1.7263 1.4141 1.1241 1.0403 1.0455 1.0615 1.0668 1.0436 1.1216 1.4136 1.7511 1.0971 1.6710 3.2451 1.2218 1.2846 1.6882 3.9793 9.3963 6.5879 4.4719 5.6774 5.1911 7.0579 8.9538 1.0669 1.0376 1.0616 1.0641 1.0672 1.0373 1.0563 1.1020 1.0349 1.0976 1.1026 1.1022 1.1043 1.1098 1.1030 1.1004 1.1064 1.1073 1.0881 1.0887 1.0940 1.1040 1.0968 1.0942 1.0905 1.0947 1.0923 1.0760 1.0767 1.0783
0.0002 0.0002 0.0005 0.0009 0.0017 0.0037 0.0038 0.0043 0.0044 0.0103 0.0105 0.0116 0.0092 0.0260 0.0252 0.0146 0.0174 0.0302 0.0548 0.0782 0.0742 0.1202 0.1544 0.0994 0.1678 0.1592 0.1628 0.1258 0.0474 0.1994 0.1417 0.0690 0.2051 0.2083 0.2982 0.3768 0.5138 0.5505 0.5495 0.5694 0.5791 0.3680 0.4462 0.6999 0.5819 0.7471 0.6394 0.6661 0.7717 0.6372 1.0275 0.9706 0.5651 1.1481 1.0954 1.6878 1.3265 0.7899 1.6014 1.6176 1.2061 1.5165 0.7063 1.2618 1.4157 0.4708 1.4955 1.5552 2.0400 0.7038 0.7271 3.9497 1.1637 0.6902 1.2586 0.6468 0.7434 0.8695 1.1124 1.3954 1.8817 0.8822 1.7074 0.9966 3.9324 0.9483 3.0105 0.9982 0.9497 2.0909 1.7459 3.1020 2.5814 2.3797 1.7499 1.7885 2.5585 1.9968 1.8377 2.0901 1.7608 2.5765 1.9965 2.2789 2.4081 2.1333 1.2091 4.4515 1.5374 2.5385 1.1575 1.5509 3.0124 1.6835 1.9654 2.3406 3.7048 3.3097 2.7997 1.3403 1.8308 1.7044 1.4140 2.0046 1.7963 5.1771 5.8407 1.7789 2.1045 1.8621 2.5897 2.8773 1.9325 5.7258 2.0093 3.3276 2.5175 2.6416 2.1990 1.7530 1.6282 1.6521 1.6797 1.6949 1.6612 1.8061 2.2879 2.8454 1.7856 2.7440 5.3486 2.0253 2.1415 2.8698 6.8872 17.0679 12.1099 8.4622 10.8167 10.0263 13.9258 20.3274 6.3988 6.2432 6.4286 6.4747 6.5104 6.3357 6.4902 6.7805 6.4088 6.8251 6.8804 6.9081 6.9632 7.0039 7.0356 7.0626 7.1158 7.1433 7.1762 7.2342 7.3163 7.3858 7.4112 7.4468 7.4806 7.5843 7.5961 9.1945 9.2076 9.5461
0.0579 0.1863 0.9419 0.1369 0.0631 1.4318 0.7903 0.8607 1.0904 1.0153 0.4988 0.1845 0.1871 2.9397 0.6174 0.8210 0.9070 6.5218 1.1801 1.5574 3.9719 1.7120 2.2000 3.2985 0.1821 3.1501 0.3396 7.0378 0.2023 1.5099 4.2363 0.8145 6.3990 1.1875 0.6116 0.9901 4.0425 1.8438 3.1596 2.7723 1.7876 2.9611 53.8516 2.1481 8.3410 5.9268 29.1655 48.4384 1.2972 50.8516 35.8592 31.1128 56.3013 170.6955 103.5335 1.8572 1.7120 179.1914 6.0162 59.0477 26.6449 55.3329 13.1810 47.1994 11.9800 4.7003 23.8863 30.3582 19.8027 87.8182 66.5843 23.1866 4.5630 7.9422 5.5556 1.4914 40.0512 9.1977 36.4569 49.5135 52.0920 8.0710 31.1826 5.0546 0.9198 0.0248 9.4619 1.4454 0.7501 2.7134 0.9202 74.8761 19.2604 2.5555 13.5319 52.9002 108.2372 17.0142 0.1334 53.5420 0.5693 52.0320 11.9803 105.2602 39.2746 40.1768 2.4135 365.6361 9.0237 22.0032 4.6391 0.4109 48.6004 46.9537 5.4223 3.2746 301.5445 139.7856 8.4029 2.7542 54.4432 41.7657 2.9571 8.0015 36.8632 115.5739 165.9658 6.4857 1.4951 26.8350 31.5114 27.1845 4.8700 168.0796 40.5378 7.9211 8.1016 24.2311 77.3808 0.8992 6.5888 5.7944 0.2614 3.4374 3.9764 4.9531 112.6023 16.1978 2.0008 76.5301 115.6001 0.6495 31.3078 139.5367 27.4721 1.7995 13.1952 12.9363 201.0859 131.2592 352.5709 864.2852 26.6968 39.0147 4.8276 45.8781 38.6081 19.2487 28.1146 1.4074 71.5659 27.8432 12.3366 54.7002 98.6177 13.6892 37.7692 19.0823 43.9454 24.4070 13.9269 0.5376 35.3146 0.9862 44.5144 12.1670 2.2129 6.0975 4.1136 18.0187 24.2493 206.4693
2.0730 1.6502 2.2592 8.0276 0.8272 2.6038 1.5776 0.3711 0.2067 1.5255 2.4155 0.8332 0.4161 1.8874 0.2771 0.1482 0.4990 0.7777 0.8656 0.5591 0.8872 1.5867 1.4702 1.3196 2.0318 1.3691 1.5940 2.6403 0.4789 3.2960 1.1241 0.4358 1.5048 3.6200 0.5455 1.4763 1.0625 0.7087 1.0233 0.8992 1.3623 0.4266 2.7536 0.3973 2.3519 0.6153 2.6669 1.2460 0.7684 4.0853 3.4237 3.1716 0.9599 2.7308 2.0348 4.8179 1.5435 4.7482 8.0790 5.3685 1.3610 3.7464 0.6593 0.6105 2.5098 0.0669 1.8636 1.0233 2.7435 0.4416 2.6389 4.8891 16.1429 8.9216 10.3263 2.8686 2.1442 9.2372 11.7803 2.0281 3.8504 2.5858 13.7968 2.4612 30.4821 0.6097 6.3808 0.4000 0.7495 9.1456 9.6587 3.2565 13.1524 25.2297 4.3839 9.6069 3.9059 7.0185 4.6092 5.3853 3.2389 3.6306 3.2842 15.5420 11.4020 15.9375 2.9456 15.0846 2.3841 14.0369 4.7009 0.4800 13.9833 4.1663 38.8820 66.1863 51.0779 16.4524 31.1706 13.7969 13.6568 13.6819 17.2004 43.2145 3.1189 4.1080 21.9429 0.7118 1.9640 8.2434 20.2545 19.0256 6.0774 74.1985 3.3097 92.4798 34.9086 30.1882 5.1361 18.3817 22.5750 17.6104 17.4867 29.8483 18.6790 3.4228 18.4798 40.8759 17.1865 0.3069 48.9199 5.2948 7.2136 5.6300 2.2990 255.0033 5.4951 5.6768 472.3449 61.6553 409.9314 30.7592 88.1543 52.6316 154.0201 31.2275 31.8173 76.4555 128.8518 147.4014 221.6757 41.4920 6.5158 82.4520 41.9222 79.3778 97.7282 15.9600 17.4571 119.6183 38.9329 93.3510 84.0294 34.6405 156.4744 149.5092 39.7852 125.8838 27.5754 36.7821 47.8363 41.6597
0.7399 0.7489 0.7365 0.7479 0.7401 0.7478 0.7494 0.7497 0.7326 0.7384 0.7460 0.7160 0.7466 0.5832 0.3495 0.7233 0.5866 0.6749 0.6168 0.7298 0.6110 0.7089 0.4762 0.3485 0.1567 0.6671 0.7496 0.6235 0.4721 0.3315 0.4531 0.3292 0.7299 0.1497 0.6570 0.4915 0.1930 0.6942 0.7360 0.5700 0.2446 0.5373 0.4914 0.5395 0.7444 0.5890 0.1001 0.5295 0.6113 0.3347 0.6236 0.2910 0.7121 0.1470 0.3674 0.7401 0.2323 0.5002 0.1375 0.7472 0.6184 0.6777 0.7475 0.6903 0.5987 0.7422 0.5509 0.6459 0.7433 0.0676 0.2125 0.7116 0.1568 0.1201 0.1340 0.7082 0.4946 0.0434 0.1107 0.3312 0.7291 0.7498 0.6245 0.5053 0.1391 0.4396 0.2967 0.7072 0.7104 0.7430 0.1121 0.2633 0.3436 0.2347 0.3422 0.6124 0.5426 0.4192 0.1650 0.4762 0.6946 0.5444 0.2467 0.5524 0.7127 0.6656 0.7467 0.1585 0.5262 0.4003 0.5126 0.6524 0.2008 0.3034 0.3148 0.2925 0.1600 0.2590 0.3546 0.6546 0.3111 0.5743 0.7499 0.6561 0.7438 0.7266 0.5528 0.6966 0.7399 0.2021 0.2055 0.4549 0.7426 0.6716 0.7482 0.1338 0.1994 0.1838 0.5074 0.7114 0.7456 0.7466 0.7287 0.7297 0.7493 0.6657 0.7484 0.2897 0.5376 0.7340 0.2788 0.6094 0.7487 0.4657 0.2826 0.3305 0.5970 0.7418 0.4820 0.4875 0.2141 0.2191 0.1601 0.0282 0.0999 0.0930 0.2099 0.0862 0.0536 0.6527 0.0904 0.4588 0.4256 0.6270 0.6192 0.7469 0.6565 0.4077 0.7370 0.7495 0.6323 0.5857 0.6061 0.7321 0.1630 0.1239 0.7031 0.1695 0.1926 0.1908 0.1958 0.2768
0.8505 0.8564 0.8482 0.8558 0.8506 0.8557 0.8568 0.8569 0.8457 0.8495 0.8545 0.8345 0.8549 0.7367 0.5180 0.8395 0.7394 0.8059 0.7630 0.8438 0.7585 0.8297 0.6451 0.5169 0.2709 0.8003 0.8569 0.7681 0.6414 0.4979 0.6236 0.4953 0.8439 0.2604 0.7930 0.6590 0.3235 0.8195 0.8479 0.7261 0.3930 0.6990 0.6590 0.7009 0.8535 0.7414 0.1819 0.6924 0.7587 0.5015 0.7682 0.4509 0.8319 0.2562 0.5374 0.8507 0.3770 0.6669 0.2417 0.8553 0.7642 0.8079 0.8555 0.8168 0.7490 0.8520 0.7104 0.7849 0.8527 0.1267 0.3505 0.8315 0.2710 0.2144 0.2363 0.8292 0.6618 0.0831 0.1993 0.4976 0.8433 0.8570 0.7689 0.6713 0.2442 0.6108 0.4577 0.8285 0.8307 0.8525 0.2016 0.4169 0.5115 0.3802 0.5100 0.7596 0.7035 0.5908 0.2833 0.6452 0.8198 0.7050 0.3958 0.7117 0.8323 0.7992 0.8550 0.2736 0.6896 0.5717 0.6778 0.7896 0.3344 0.4656 0.4788 0.4526 0.2758 0.4115 0.5235 0.7913 0.4745 0.7296 0.8571 0.7924 0.8531 0.8417 0.7120 0.8212 0.8505 0.3363 0.3409 0.6254 0.8523 0.8035 0.8560 0.2360 0.3325 0.3106 0.6732 0.8314 0.8543 0.8549 0.8431 0.8437 0.8567 0.7993 0.8561 0.4493 0.6992 0.8466 0.4360 0.7573 0.8563 0.6355 0.4407 0.4968 0.7477 0.8517 0.6505 0.6554 0.3527 0.3595 0.2759 0.0549 0.1816 0.1701 0.3470 0.1587 0.1017 0.7898 0.1659 0.6290 0.5971 0.7708 0.7648 0.8551 0.7926 0.5792 0.8486 0.8568 0.7748 0.7387 0.7548 0.8453 0.2803 0.2205 0.8257 0.2898 0.3229 0.3205 0.3275 0.4336
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
6 6 6 6 7 7 6 6 6 8 7 1 6 6 6 6 16 8 8 7 6 6 7 6 6 6 6 6 6 6 6 6 8 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
14719.7353 39649.5922 46082.0080
0.99999 0.00382 -0.00001 -0.00382 0.99954 -0.03019 -0.00010 0.03019 0.99954
1
0.00588 0.00218 0.00188
0.12261 0.04552 0.03916
9.36 12.39 19.90 29.17 41.97 53.75 63.75 72.86 86.72 91.94 103.56 112.91 121.82 143.93 156.92 161.00 172.20 193.53 200.22 234.44 272.10 280.55 293.51 307.46 329.75 343.69 357.65 361.79 375.20 385.71 393.43 406.53 417.49 458.06 472.43 504.61 532.86 604.42 607.24 627.76 647.03 656.48 681.10 689.83 740.93 768.49 789.09 795.33 827.62 857.67 866.58 891.50 913.25 950.40 961.53 977.19 982.85 992.86 1020.15 1035.00 1082.75 1098.40 1111.02 1114.64 1135.59 1162.80 1169.49 1206.78 1217.84 1218.73 1259.07 1270.14 1293.44 1295.04 1321.73 1333.91 1350.50 1372.17 1383.22 1393.29 1429.13 1432.08 1465.06 1549.05 1554.98 1566.77 1582.86 1599.80 1600.54 1611.99 1626.71 1656.40 1665.09 1666.87 1705.76 1714.49 1718.96 1738.43 1744.04 1747.02 1751.99 1759.14 1788.29 1791.50 1805.05 1813.07 1817.80 1830.09 1865.91 1875.29 1880.21 1907.36 1948.34 1949.95 1970.83 1985.34 2024.18 2032.22 2043.54 2062.28 2068.95 2074.71 2086.99 2093.88 2104.31 2122.26 2127.27 2139.17 2214.41 2222.20 2242.97 2248.94 2252.46 2261.00 2280.71 2309.98 2318.45 2318.72 2337.46 2340.73 2344.97 2356.29 2357.83 2362.66 2364.90 2378.61 2384.66 2389.39 2391.30 2401.98 2406.42 2413.32 2420.15 2443.85 2465.98 2526.27 2541.35 2578.50 2587.27 2604.99 2632.93 2824.26 4590.46 4597.96 4612.57 4623.64 4629.59 4632.43 4646.29 4649.48 4664.46 4674.13 4682.39 4692.76 4706.82 4708.75 4734.10 4748.70 4753.60 4760.88 4813.73 4831.88 4847.33 4848.22 4872.58 4889.93 4909.32 4933.66 4943.08 5479.40 5481.34 5577.18
0.578590
0.611627
0.612571
0.506441
-1987.184511
-1987.151474
-1987.150529
-1987.256659
3.559618D-04
MUNgauss
RevisionA2.0
retrievium
30-Jan-2020
DUDE CCCc3nn(C)c4c(=O)[nH]c(c2cc(S(=O)(=O)NCCNc1ccccc1)ccc2OCC)nc34 487042 CHEMBL494817
RHF
6-31G(d)
(6D,10F)
C1
510.204926
|X|Y|Z|
138.410139 77.857675 48.990997
80.821804
26
|36.858105|
|12.468848|36.858105|
|7.488008|12.413663|36.858105|
|4.900863|7.523984|12.704129|36.858105|
|4.001884|5.537528|7.748871|14.583913|53.358707|
|3.239711|4.279260|5.334531|8.925415|19.561472|53.358707|
|2.683594|3.338237|3.930815|5.437019|10.788261|17.916286|36.858105|
|3.218471|4.280696|5.179911|8.634175|11.823481|19.274360|7.542197|36.858105|
|2.668172|3.360017|3.802098|5.301092|7.173063|10.167987|5.892372|13.174698|36.858105|
|2.315345|2.829230|3.142607|4.147742|5.962911|8.376209|5.871929|7.979566|15.862454|73.516695|
|2.680291|3.325527|3.656820|4.753729|5.846364|7.132487|4.188920|8.229020|13.785398|15.014456|53.358707|
|2.375076|2.861475|3.075719|3.808686|4.814541|5.769974|3.633268|5.913649|9.452197|13.918652|26.033286|0.500000|
|3.095969|3.881880|4.229166|5.271125|5.864641|6.464856|3.655604|7.046216|7.738198|9.568271|18.859217|0.258619|36.858105|
|2.792289|3.297189|3.434750|3.877552|4.435252|4.710710|2.844378|4.537904|5.025811|7.174585|10.496276|0.203021|12.735962|36.858105|
|2.968580|3.379518|3.499252|3.687952|4.130310|4.183497|2.538030|3.815147|3.902044|5.733193|7.065609|0.134454|7.765634|13.732318|36.858105|
|2.594879|2.826823|2.857975|2.926231|3.389709|3.421158|2.146283|2.995391|3.098425|4.767842|5.335656|0.107219|5.080081|7.881035|13.760889|36.858105|
|2.582885|2.673494|2.682864|2.613919|3.043287|2.988341|1.896912|2.514420|2.509188|3.928433|4.054890|0.080301|3.682600|4.716549|6.965825|10.764000|388.023441|
|2.174001|2.231734|2.234634|2.198697|2.625869|2.605143|1.688164|2.165285|2.198692|3.522053|3.507303|0.071186|3.034923|3.824071|4.963824|7.400879|94.770248|73.516695|
|2.765873|2.836514|2.944974|2.816029|3.247519|3.141541|1.980451|2.619995|2.553034|3.970887|4.045291|0.078394|3.679017|4.385305|6.382811|7.358004|94.875345|13.541889|73.516695|
|2.863312|2.876398|2.749476|2.594449|3.004446|2.898887|1.838220|2.401572|2.345978|3.675444|3.707501|0.072581|3.355926|4.061348|5.527168|6.939972|82.837646|13.729522|13.893518|53.358707|
|2.600764|2.618628|2.442097|2.336262|2.753416|2.682597|1.722307|2.211785|2.190857|3.477962|3.447518|0.068601|3.037089|3.671212|4.555437|5.688081|50.175869|11.227089|8.879395|17.806838|36.858105|
|2.594813|2.516300|2.297236|2.150084|2.558457|2.462034|1.594655|1.986690|1.939519|3.106721|2.968438|0.058742|2.556535|2.923263|3.461528|3.960392|34.245731|7.995786|7.025792|10.654550|12.497465|36.858105|
|2.300522|2.251049|2.044436|1.941765|2.347455|2.279294|1.493730|1.830111|1.805721|2.927178|2.745489|0.054946|2.311065|2.622216|2.962845|3.349593|26.638441|6.563120|5.537486|7.016740|7.875372|13.190434|53.358707|
|2.176592|2.091370|1.886796|1.779050|2.173824|2.100468|1.388725|1.662767|1.630462|2.663621|2.436823|0.048684|2.019129|2.228911|2.467445|2.703314|21.267287|5.251213|4.643134|5.294968|5.080311|7.697037|18.526957|36.858105|
|1.910032|1.854022|1.684317|1.607599|1.988455|1.936316|1.293246|1.527123|1.510523|2.492618|2.245765|0.045249|1.830017|2.011396|2.177015|2.376976|18.163890|4.587735|3.987645|4.260396|3.962533|5.108966|10.791579|13.629913|36.858105|
|1.786980|1.718443|1.560451|1.484571|1.851658|1.798233|1.209545|1.404087|1.383282|2.295477|2.032647|0.040895|1.639835|1.772801|1.900272|2.040053|15.519156|3.903290|3.494265|3.552570|3.127338|3.901908|7.056579|7.891553|13.816833|36.858105|
|1.855382|1.752469|1.582733|1.487904|1.855792|1.787220|1.201734|1.385348|1.351504|2.238842|1.971462|0.039393|1.592796|1.701115|1.831042|1.940758|14.921315|3.697790|3.428414|3.434546|2.921869|3.713024|6.170911|6.795029|7.919718|13.715937|36.858105|
|2.094982|1.947274|1.745732|1.619534|2.002408|1.912702|1.276476|1.483336|1.434623|2.359176|2.095869|0.041579|1.711847|1.825746|1.992681|2.105398|16.492402|4.017687|3.815384|3.909336|3.293139|4.425907|6.986747|7.905813|6.913724|7.996599|13.796457|36.858105|
|2.304161|2.153681|1.926637|1.784716|2.180304|2.082713|1.376726|1.631729|1.578935|2.575892|2.333280|0.046204|1.933239|2.091468|2.321987|2.485338|19.819555|4.784946|4.495294|4.933825|4.327359|6.526865|10.566969|13.697923|7.952264|6.887449|7.896758|13.719733|36.858105|
|2.238357|2.437555|2.444453|2.548337|3.039253|3.128308|2.006589|2.724029|2.923160|4.627385|5.037913|0.106779|4.438974|6.806221|7.948267|13.770790|49.417248|11.683112|8.923951|7.114835|5.032279|3.589491|4.397640|2.612499|2.362859|2.020512|1.888781|2.008467|2.345810|36.858105|
|2.156039|2.401161|2.416984|2.602316|3.147604|3.323667|2.143593|2.946580|3.308880|5.282443|5.918325|0.132750|4.970336|7.856501|6.900608|7.966985|33.649911|7.924138|6.873951|5.372843|3.919952|3.004248|3.821872|2.337027|2.158178|1.871106|1.748254|1.838782|2.110287|13.792811|36.858105|
|2.357062|2.714203|2.769461|3.095750|3.714785|4.010902|2.534881|3.717858|4.353082|6.706009|8.626489|0.199851|7.389265|13.540314|7.946728|6.868194|29.816195|6.581557|6.568301|4.926991|3.482317|2.767360|3.495381|2.179691|2.005494|1.761816|1.667032|1.762440|2.007609|7.915660|13.698675|36.858105|
|2.188188|2.543239|2.600286|2.986679|3.707499|4.140896|2.677569|3.849539|4.865838|7.844899|9.611833|0.264987|6.587921|8.103029|5.280139|4.629499|23.021041|5.243897|5.249312|3.957418|2.854648|2.369294|3.064191|1.955466|1.828976|1.627773|1.541463|1.614415|1.810802|5.225813|7.960850|14.198227|73.516695|
|1.904815|2.166465|2.188827|2.463025|3.129593|3.469914|2.324762|3.072438|3.774956|6.509048|6.524328|0.168888|4.425678|5.182613|3.963245|3.788322|20.020377|4.767686|4.514806|3.488427|2.592063|2.184961|2.896190|1.863850|1.775190|1.584927|1.487735|1.538457|1.710985|4.523440|6.729238|7.902148|23.879243|36.858105|
|1.802547|2.061130|2.088751|2.385520|3.118880|3.533775|2.437457|3.076918|3.887811|7.163571|6.206976|0.161400|3.888644|4.062406|3.191049|2.980266|16.613772|3.949169|3.851455|2.956029|2.190295|1.902610|2.539506|1.667387|1.600520|1.449157|1.368664|1.409512|1.547772|3.350571|4.418383|5.219144|14.325244|12.579990|36.858105|
|3.861777|5.147598|5.856243|7.510424|7.280060|7.379319|3.895818|7.843073|6.598482|8.293326|11.147402|0.165413|14.951017|7.993700|6.905863|4.611388|25.934119|5.210911|6.763031|4.711318|3.057974|2.634918|3.189806|2.064787|1.849679|1.665775|1.637482|1.779927|2.011706|3.828384|3.977768|5.188944|8.224115|3.450530|3.128638|53.358707|
|3.996356|5.663476|7.243570|13.435531|11.680216|11.842187|5.275423|13.907592|7.791198|9.449802|9.918969|0.146650|8.500117|5.247812|4.631039|3.468155|20.760192|4.326861|5.490384|3.837826|2.539529|2.267688|2.789481|1.846723|1.671414|1.527193|1.512564|1.637687|1.820953|3.014759|3.159022|3.963694|6.801950|3.004019|2.873334|18.888129|36.858105|
|17.532415|8.772843|6.789148|4.533100|4.959057|4.109484|2.504247|3.071476|2.589146|3.984133|3.614772|0.065633|3.127675|2.890927|3.184223|2.801562|20.441866|4.233925|5.601498|4.384344|2.838638|2.835775|3.332892|2.297958|1.988882|1.848976|1.923936|2.197280|2.447649|2.368098|2.236174|2.416953|3.915922|1.912309|1.786473|5.308414|3.858212|0.500000|
|17.537450|8.773749|6.790020|4.531399|5.336530|4.253921|2.649306|2.999225|2.483279|3.888981|3.328250|0.060543|2.749654|2.471892|2.600037|2.297315|16.342243|3.497362|4.406694|3.402815|2.281167|2.286800|2.790916|1.962265|1.741931|1.647078|1.717142|1.925428|2.084289|2.007192|1.943102|2.116628|3.535108|1.747912|1.670928|4.569580|3.590819|0.301724|0.500000|
|17.547653|8.778370|5.458771|4.058634|4.679184|3.932761|2.445746|2.892963|2.463667|3.845559|3.393638|0.062207|2.857517|2.634081|2.788927|2.489237|17.681371|3.763751|4.615815|3.847855|2.639412|2.697009|3.296210|2.322462|2.033739|1.912159|2.000461|2.271595|2.486635|2.176578|2.097117|2.267964|3.755702|1.860166|1.761400|4.696452|3.491396|0.301543|0.301720|0.500000|
|8.849769|17.537290|8.850789|6.908641|6.766545|5.644136|3.212035|4.445400|3.587331|5.277096|5.032866|0.087948|4.517629|3.859852|3.966988|3.251778|21.371215|4.386181|5.549451|4.469589|2.998777|2.832820|3.428161|2.300923|2.023720|1.851905|1.872460|2.084004|2.340879|2.772006|2.729013|3.113900|5.105321|2.410430|2.259657|8.361724|6.118837|0.210476|0.172852|0.212355|0.500000|
|8.848224|17.531627|8.862498|6.907627|7.831391|6.036573|3.535526|4.236710|3.322421|5.063555|4.338388|0.076766|3.561396|3.003470|2.980999|2.529752|16.825659|3.585424|4.386769|3.446311|2.364245|2.287302|2.848247|1.965294|1.766083|1.649814|1.680862|1.848621|2.018295|2.238221|2.242985|2.541249|4.340129|2.105045|2.039373|6.128918|5.198810|0.172813|0.210606|0.212232|0.303564|0.500000|
|6.850150|8.823494|17.564763|9.044465|10.150319|6.754149|3.881592|4.459331|3.352604|5.101328|4.280971|0.075040|3.481760|2.899729|2.946716|2.480093|16.857921|3.579892|4.639918|3.297714|2.170491|2.071873|2.531397|1.738272|1.562566|1.461456|1.490408|1.639188|1.787614|2.156631|2.133682|2.409805|4.075531|1.966445|1.898342|6.103816|5.524473|0.168532|0.203223|0.140124|0.173572|0.212175|0.500000|
|6.890803|8.846043|17.533461|8.989212|8.062526|6.190874|3.453447|4.683909|3.612965|5.303992|4.929129|0.085166|4.346379|3.641109|3.885359|3.148302|21.458694|4.379280|6.100668|4.164872|2.632599|2.454381|2.915238|1.959565|1.733850|1.597604|1.620633|1.798747|2.002771|2.620428|2.536487|2.876918|4.680777|2.205095|2.068654|8.270372|6.634916|0.204670|0.169578|0.140648|0.211764|0.173856|0.302697|0.500000|
|2.558365|3.094124|3.734907|4.910803|9.528577|12.466771|17.605503|5.974612|4.850711|8.641524|4.982307|0.089622|3.271875|2.612670|2.379867|2.032071|12.964300|2.895544|3.422896|2.391150|1.635445|1.519751|1.931646|1.323213|1.232127|1.155583|1.151386|1.223947|1.316740|1.893769|2.000992|2.331056|4.320123|2.128554|2.212199|4.764556|4.587757|0.067007|0.071301|0.064297|0.081413|0.089469|0.106086|0.093054|0.500000|
|2.414765|2.959367|3.384486|4.546492|7.918337|12.585424|17.680199|7.201634|6.733475|13.672609|6.158592|0.111648|3.718676|2.906042|2.534851|2.153246|13.346984|2.992925|3.448239|2.453776|1.700133|1.563529|2.004472|1.365054|1.277337|1.192353|1.178151|1.245281|1.343641|2.043640|2.219323|2.646154|5.103968|2.506277|2.689497|5.115663|4.827126|0.063303|0.065515|0.061956|0.081262|0.086094|0.090909|0.085009|0.299372|0.500000|
|2.688160|3.325640|3.754720|4.922762|9.649666|12.492886|17.614450|5.908249|4.778978|8.514635|4.918538|0.088717|3.241171|2.587033|2.331871|1.997140|12.671426|2.831073|3.284866|2.384790|1.656965|1.549873|1.988684|1.367867|1.277611|1.200494|1.195702|1.268053|1.360547|1.875444|1.996601|2.332504|4.378184|2.171560|2.288351|4.733138|4.561697|0.068461|0.074397|0.068850|0.087822|0.101469|0.104887|0.089741|0.300058|0.299212|0.500000|
|3.415770|3.898322|4.141114|4.224607|4.552641|4.463752|2.653101|4.022148|3.869025|5.607470|6.632186|0.120258|7.344218|9.000957|17.783103|8.919755|47.214925|8.097265|12.755195|7.592340|4.328240|3.434810|3.913686|2.431392|2.122842|1.869687|1.826935|2.011133|2.340306|5.654032|4.971701|5.663253|7.588089|3.314399|2.799223|10.806042|5.193362|0.104294|0.082197|0.086961|0.127186|0.092244|0.094738|0.133997|0.069643|0.072151|0.067561|0.500000|
|3.361268|3.339459|3.147605|2.893400|3.288278|3.121508|1.955018|2.579145|2.463270|3.816129|3.859659|0.074094|3.556527|4.136933|5.647493|6.191501|61.357106|10.174828|13.431254|25.922193|9.065836|6.989541|6.400576|3.719298|2.977661|2.529571|2.493984|2.881077|3.613913|4.563761|3.653051|3.528002|5.101053|2.490505|2.141796|5.210783|3.103646|0.107650|0.079863|0.091678|0.107277|0.079815|0.076024|0.098759|0.051837|0.052756|0.051831|0.172072|0.500000|
|2.683112|2.766756|2.544331|2.469776|2.902935|2.848444|1.820491|2.372843|2.366733|3.739918|3.767281|0.075115|3.344954|4.102572|4.928533|5.941473|43.000671|9.367353|7.889796|12.237586|17.539365|8.866941|9.863808|4.812613|3.892063|3.075009|2.840799|3.145526|4.043962|5.450879|4.404751|3.940070|5.703352|2.895252|2.421823|4.526295|2.725942|0.079841|0.064808|0.076144|0.089876|0.069912|0.062202|0.075069|0.047563|0.050098|0.048743|0.125610|0.211433|0.500000|
|2.277898|2.305367|2.188490|2.123385|2.537002|2.497475|1.620761|2.056710|2.068285|3.320704|3.257460|0.065850|2.810548|3.439964|4.175065|5.497678|48.901771|13.305476|8.345122|12.611941|17.614691|8.867679|9.628250|4.713876|3.886547|3.056767|2.795197|3.060165|3.900861|5.302355|4.012252|3.399113|4.969781|2.596098|2.174879|3.760814|2.318192|0.068480|0.056392|0.063852|0.072198|0.058470|0.054595|0.065303|0.042900|0.044742|0.043223|0.107123|0.179836|0.300953|0.500000|
|2.446977|2.339757|2.170951|2.020079|2.417448|2.320069|1.510892|1.858202|1.810485|2.914037|2.749752|0.054451|2.347335|2.660724|3.163449|3.632459|33.408760|8.120226|7.096285|9.798812|8.875307|17.500454|12.198001|6.724915|4.678749|3.729087|3.639327|4.389203|6.274587|3.280904|2.733936|2.515140|3.850674|2.006160|1.757736|3.301133|2.111004|0.075063|0.060727|0.069987|0.071762|0.058991|0.054979|0.064964|0.040297|0.041090|0.040726|0.088426|0.176087|0.173859|0.213353|0.500000|
|2.981095|2.834337|2.524284|2.316948|2.733114|2.597824|1.671195|2.085438|2.003913|3.189364|3.041686|0.059440|2.639027|2.941447|3.469067|3.766566|31.519239|6.943792|6.852607|9.720795|8.917178|17.570274|12.559746|6.954397|4.655931|3.741236|3.722860|4.628663|6.876227|3.322603|2.852980|2.716593|4.167725|2.136154|1.881357|3.793956|2.410831|0.091228|0.071837|0.087459|0.089287|0.070943|0.062941|0.074826|0.044157|0.045182|0.045300|0.098453|0.208069|0.213360|0.174471|0.302037|0.500000|
|2.093688|2.074013|1.912153|1.839643|2.238046|2.192599|1.444559|1.766224|1.763437|2.875373|2.693813|0.054471|2.248375|2.586589|2.902052|3.365598|26.552765|6.883313|5.401124|6.588097|7.444833|9.310865|25.980971|9.545670|7.561556|4.914162|4.097834|4.351139|5.887176|3.365453|2.906329|2.591645|4.037637|2.177162|1.894421|3.051340|1.958381|0.061648|0.052262|0.060579|0.064172|0.053812|0.048449|0.055636|0.038163|0.039789|0.039142|0.076778|0.117771|0.189849|0.218676|0.208313|0.181857|0.500000|
|1.815483|1.788196|1.636800|1.580400|1.960009|1.924002|1.287975|1.525077|1.523445|2.522454|2.277003|0.046234|1.846680|2.050238|2.200740|2.428975|18.233691|4.685168|3.943784|4.178516|3.952206|4.724479|9.949601|8.897999|17.693739|8.938357|5.637827|4.971320|5.651304|2.471413|2.267810|2.079074|3.377120|1.864994|1.672683|2.508342|1.658911|0.052313|0.046032|0.053291|0.054392|0.047454|0.042097|0.046742|0.034028|0.035522|0.035277|0.058764|0.079768|0.110039|0.111673|0.118674|0.116006|0.225786|0.500000|
|1.637285|1.585642|1.448218|1.387855|1.742753|1.700580|1.150790|1.325264|1.312279|2.190623|1.922477|0.038859|1.536942|1.657747|1.758418|1.884240|14.151159|3.589124|3.194659|3.161459|2.748973|3.274023|5.730018|5.632036|8.971769|17.708328|8.900142|5.667662|4.958868|1.888598|1.767339|1.662615|2.755263|1.523686|1.400750|2.111787|1.429719|0.046774|0.042173|0.048476|0.047277|0.042556|0.037808|0.041029|0.030551|0.031607|0.031767|0.047830|0.062362|0.075833|0.075849|0.087315|0.086868|0.115902|0.216674|0.500000|
|1.734499|1.634625|1.480867|1.393193|1.749445|1.684568|1.139175|1.297917|1.265290|2.105450|1.833210|0.036648|1.470085|1.557269|1.664090|1.750637|13.371998|3.316838|3.107791|3.017984|2.510527|3.080982|4.914198|4.912108|5.636007|8.877728|17.726660|8.904069|5.623763|1.707268|1.593320|1.527500|2.530844|1.378625|1.278179|2.057878|1.408991|0.049684|0.044999|0.051935|0.048092|0.043820|0.038998|0.041957|0.030380|0.031011|0.031570|0.046227|0.061178|0.068107|0.067118|0.084744|0.086402|0.092768|0.124010|0.213843|0.500000|
|2.129045|1.946627|1.742658|1.601949|1.985190|1.884338|1.259467|1.450779|1.393397|2.292219|2.020880|0.039925|1.647164|1.737260|1.894878|1.979008|15.539057|3.752944|3.667611|3.643229|2.957492|3.860801|5.665020|5.642853|4.972444|5.666109|8.933172|17.707844|8.953104|1.871400|1.719567|1.663658|2.718991|1.451965|1.338452|2.350084|1.602699|0.062098|0.054775|0.064412|0.057222|0.051360|0.045778|0.049849|0.033650|0.033991|0.034829|0.053675|0.075786|0.078331|0.075994|0.108636|0.115388|0.099599|0.107823|0.124281|0.214501|0.500000|
|2.566564|2.357019|2.099527|1.916527|2.320859|2.198181|1.443117|1.721570|1.650506|2.674877|2.439198|0.047933|2.041684|2.199974|2.480409|2.635527|21.496414|5.062061|4.953267|5.524916|4.639614|7.282758|9.542317|8.868699|5.638374|4.962751|5.648288|8.957725|17.753324|2.426543|2.163179|2.074853|3.301359|1.733060|1.565338|2.930183|1.942873|0.077040|0.064014|0.076998|0.071164|0.060560|0.053969|0.061166|0.038408|0.038929|0.039536|0.070587|0.115732|0.117416|0.111786|0.201580|0.240490|0.146782|0.123864|0.107678|0.124275|0.217986|0.500000|
|2.046950|2.186100|2.179473|2.241740|2.707147|2.770931|1.803139|2.362111|2.514947|4.057166|4.181998|0.088810|3.551621|4.920579|5.654134|8.928954|47.090412|13.564245|8.266948|6.896401|5.136915|3.667748|4.569016|2.695523|2.459946|2.088584|1.932835|2.040451|2.384493|17.758029|8.933333|5.638496|7.492044|3.926465|2.994122|4.307552|2.584294|0.060264|0.051377|0.055711|0.068174|0.056073|0.054133|0.064762|0.047580|0.050954|0.047121|0.124309|0.117801|0.147309|0.164597|0.094650|0.091153|0.100242|0.072325|0.054392|0.048427|0.052471|0.067818|0.500000|
|1.938335|2.139772|2.144306|2.306051|2.843669|3.017881|1.985656|2.627505|2.975912|4.901015|5.124101|0.117650|4.041162|5.605755|4.972149|5.676581|27.872706|6.966502|5.786734|4.600091|3.474100|2.745776|3.597713|2.226536|2.096712|1.824610|1.690851|1.756419|1.995888|8.990464|17.790164|8.891777|12.741041|7.570073|4.734714|4.509984|2.746477|0.055467|0.048964|0.052744|0.066720|0.056238|0.053282|0.061881|0.051591|0.057520|0.051697|0.107942|0.086522|0.107410|0.101351|0.069867|0.071821|0.077192|0.061942|0.048335|0.042963|0.045501|0.056136|0.216876|0.500000|
|1.782932|2.002154|2.043114|2.275841|2.899697|3.193115|2.156918|2.789717|3.378196|5.880063|5.723604|0.145204|3.939375|4.704464|3.779492|3.747975|20.042944|4.889875|4.520112|3.405369|2.512184|2.112144|2.791501|1.796755|1.715226|1.532715|1.437535|1.484192|1.648476|4.614949|6.796858|6.987802|16.508770|17.577736|8.838808|4.262588|2.737886|0.050110|0.045700|0.048216|0.061273|0.053726|0.051368|0.057765|0.055670|0.064417|0.055740|0.087880|0.066729|0.076421|0.071138|0.054485|0.056791|0.058797|0.050160|0.041013|0.037048|0.038926|0.046364|0.114302|0.232321|0.500000|
|1.897833|2.138720|2.117809|2.339957|2.955469|3.219052|2.153037|2.806497|3.310405|5.640599|5.577019|0.134629|3.999492|4.781566|3.834719|3.798123|20.267457|4.875483|4.466096|3.615207|2.767091|2.326163|3.134376|2.005343|1.921875|1.703670|1.584254|1.629885|1.817954|4.664046|6.854340|7.092457|16.531190|17.580526|8.839198|4.406100|2.804462|0.052922|0.048155|0.052041|0.066578|0.057793|0.052825|0.059203|0.054781|0.063648|0.056616|0.088964|0.071104|0.087419|0.077340|0.058700|0.062769|0.065900|0.056620|0.045571|0.040633|0.042432|0.050759|0.114882|0.229298|0.300424|0.500000|
|1.780736|2.043531|2.110050|2.442821|3.233694|3.730600|2.605419|3.256972|4.273144|8.240010|6.663858|0.180127|3.942814|3.961066|3.108475|2.856409|16.068445|3.804869|3.796818|2.825265|2.057244|1.794612|2.372396|1.564650|1.496429|1.361661|1.294452|1.337508|1.464843|3.137171|4.026741|4.850380|12.877354|8.846499|17.576961|4.296272|2.955963|0.049037|0.046146|0.047919|0.061573|0.056149|0.053537|0.058071|0.065910|0.081322|0.066977|0.076812|0.057157|0.062356|0.056656|0.046441|0.049460|0.048987|0.043180|0.036523|0.033673|0.035462|0.041355|0.077773|0.116306|0.211960|0.173172|0.500000|
|1.645591|1.855832|1.870054|2.103097|2.768191|3.097994|2.169568|2.627016|3.204076|5.958034|4.929898|0.121670|3.194289|3.367364|2.768032|2.657916|15.215364|3.682364|3.516491|2.723930|2.040488|1.790040|2.416721|1.597499|1.549423|1.408320|1.324881|1.354400|1.478515|3.017309|3.858694|4.226879|10.234755|8.901929|17.563683|3.623611|2.471085|0.045328|0.042589|0.044917|0.056106|0.051167|0.047649|0.051483|0.055236|0.066123|0.057160|0.068119|0.054482|0.062277|0.056825|0.046118|0.048901|0.050400|0.045212|0.038050|0.034470|0.035679|0.041275|0.077124|0.119306|0.212398|0.212620|0.300924|0.500000|
|1.896750|2.191515|2.194943|2.525738|3.315438|3.777072|2.601510|3.289081|4.146803|7.631442|6.451223|0.161497|4.011050|4.013779|3.143049|2.881288|16.195971|3.800397|3.767738|2.943763|2.191642|1.921363|2.573226|1.697172|1.628121|1.477573|1.398773|1.441595|1.580453|3.155161|4.042770|4.893659|12.924023|8.858742|17.584511|4.450493|3.044880|0.051705|0.048715|0.051707|0.067034|0.060899|0.055245|0.059595|0.064515|0.079884|0.068582|0.077628|0.059881|0.067956|0.059672|0.048991|0.053288|0.052889|0.047104|0.039635|0.036304|0.038064|0.044402|0.078003|0.115996|0.173294|0.211978|0.300786|0.300609|0.500000|
1985.256564
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