Version2.0
2020-07-18T05:29:26Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
24-Jun-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC[C@H](C)CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccc(c(c3)Cl)Cl)c4ccccc4 C16647584
RHF
6-31G(d)
(6D,7F)
CC[C@H](C)CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccc(c(c3)Cl)Cl)c4ccccc4
C01[X(C27H32Cl2N4O3)]
198
C1
612
CC[C@@H](CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c1ccc(c(c1)Cl)Cl)c1ccccc1)C
CC[C@@H](CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c1ccc(c(c1)Cl)Cl)c1ccccc1)C
CC[C@H](C)CNC(=O)CN1CN(c2ccccc2)C3(CCN(CC3)C(=O)c4ccc(Cl)c(Cl)c4)C1=O
InChIKey=XWKVNRJIELWXAH-IBGZPJMESA-N
InChI=1S/C27H32Cl2N4O3/c1-3-19(2)16-30-24(34)17-32-18-33(21-7-5-4-6-8-21)27(26(32)36)11-13-31(14-12-27)25(35)20-9-10-22(28)23(29)15-20/h4-10,15,19H,3,11-14,16-18H2,1-2H3,(H,30,34)/t19-/m0/s1
InChI=1/C27H32Cl2N4O3/c1-3-19(2)16-30-24(34)17-32-18-33(21-7-5-4-6-8-21)27(26(32)36)11-13-31(14-12-27)25(35)20-9-10-22(28)23(29)15-20/h4-10,15,19H,3,11-14,16-18H2,1-2H3,(H,30,34)/t19-/m0/s1/f/h30H
CC[C@H](C)CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccc(c(c3)Cl)Cl)c4ccccc4
C01[X(C27H32Cl2N4O3)]
198
C01
612
CC[C@@H](CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c1ccc(c(c1)Cl)Cl)c1ccccc1)C
CC[C@@H](CNC(=O)CN1C[N@]([C@@]2(C1=O)CCN(CC2)C(=O)[C]1[CH][CH][C]([C]([CH]1)Cl)Cl)[C]1[CH][CH][CH][CH][CH]1)C
CC[C@H](C)CNC(=O)CN1CN([C]2[CH][CH][CH][CH][CH]2)C3(CCN(CC3)C(=O)[C]4[CH][CH][C](Cl)[C](Cl)[CH]4)C1=O
InChIKey=XWKVNRJIELWXAH-IBGZPJMESA-N
InChI=1S/C27H32Cl2N4O3/c1-3-19(2)16-30-24(34)17-32-18-33(21-7-5-4-6-8-21)27(26(32)36)11-13-31(14-12-27)25(35)20-9-10-22(28)23(29)15-20/h4-10,15,19H,3,11-14,16-18H2,1-2H3,(H,30,34)/t19-/m0/s1
InChI=1/C27H32Cl2N4O3/c1-3-19(2)16-30-24(34)17-32-18-33(21-7-5-4-6-8-21)27(26(32)36)11-13-31(14-12-27)25(35)20-9-10-22(28)23(29)15-20/h4-10,15,19H,3,11-14,16-18H2,1-2H3,(H,30,34)/t19-/m0/s1/f/h30H
4122.6251147409
-2402.4740213
1-A
32002.1935
140
472
612
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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11.66733
-7.6862 0.3832 1.3264
7.8092
|XX|YY|ZZ|XY|XZ|YZ|
-230.5241 -212.3674 -229.6830 0.5295 -15.8211 -3.0451
|XX|YY|ZZ|XY|XZ|YZ|
-6.3326 11.8241 -5.4915 0.5295 -15.8211 -3.0451
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-494.7953 18.5289 -8.0585 13.6499 -64.4684 68.3215 -47.8210 8.5652 2.5822 -46.6187
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198
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5.6675 7.1521 13.7776 22.7804 26.2146 31.0550 35.6246 43.5923 54.1939 55.9820 62.7005 67.0239 81.8553 88.7413 103.1715 122.8807 135.5883 153.3647 187.8138 193.0197 209.1037 212.5224 225.2694 231.6120 238.9199 244.6403 260.3807 272.8969 281.1065 297.4273 302.3491 324.4285 329.5183 339.7842 357.8601 364.8831 386.9957 398.3975 411.2047 443.5875 450.3253 466.7602 474.0621 482.6439 484.5427 492.9977 496.3945 522.4239 532.9138 538.6717 567.3101 580.3710 601.9703 638.5937 651.9495 666.3650 678.9678 694.8751 709.5387 718.0194 747.5312 783.1706 789.8654 791.6767 802.8528 834.9394 844.5837 853.7389 866.6403 873.4505 890.7805 891.2548 915.7426 947.8729 956.2993 959.2185 971.9395 983.7572 1018.4445 1036.3334 1041.9310 1042.9074 1050.6731 1055.9717 1065.8578 1077.4829 1093.9289 1100.9903 1104.2624 1107.0440 1108.3539 1119.7906 1127.0231 1127.9453 1130.5607 1135.5287 1146.5750 1164.2444 1179.7872 1188.4526 1207.9137 1211.4433 1228.7803 1239.3785 1251.2682 1257.1985 1262.9321 1273.1781 1284.0527 1294.2211 1302.6093 1306.7277 1309.8990 1315.1955 1327.5533 1341.2006 1343.8332 1350.9148 1355.5561 1386.2180 1395.9922 1403.8745 1412.8680 1425.3582 1430.5818 1445.8533 1450.2991 1464.5052 1495.3368 1499.0530 1517.4608 1522.5821 1527.1069 1528.8407 1534.7032 1541.2830 1549.3352 1560.0649 1566.5366 1568.1935 1573.1759 1590.9440 1608.0436 1612.7498 1629.8489 1630.7661 1640.3156 1641.3434 1643.0720 1644.8176 1646.7333 1649.1509 1651.4968 1654.7241 1659.0012 1667.3835 1674.3581 1711.0292 1725.4479 1752.4666 1779.8970 1801.0210 1807.4265 1915.1199 1949.1429 1965.5207 3153.6127 3156.8333 3186.4459 3202.0002 3207.3888 3208.5676 3213.1561 3220.0502 3222.4013 3226.7196 3260.9595 3263.3964 3264.9606 3269.7612 3274.3057 3275.5202 3280.6465 3285.0464 3290.8235 3302.2925 3320.7790 3345.6474 3348.5920 3358.0476 3367.5098 3378.5175 3387.7309 3389.8097 3395.5300 3408.7004 3420.5295 3867.4750
4.2881 5.4462 8.2492 6.2287 3.4279 6.0600 8.1657 4.4271 5.4497 5.0160 4.5806 7.0353 6.0253 2.0477 3.9691 5.5933 6.5522 5.5847 5.4034 2.6927 3.3364 5.1363 1.3484 3.6400 3.5350 3.7787 1.9898 3.5012 3.6109 2.2340 5.4642 3.1599 2.7492 3.3400 4.5944 6.2211 6.1539 3.0522 3.9223 1.9812 2.2092 2.9711 1.6966 3.3307 5.4148 3.5522 3.6782 4.0075 3.7486 2.6707 3.5413 6.0469 3.6829 2.4991 2.8344 4.5846 6.4209 3.4359 5.8206 5.2947 6.5130 1.8654 4.4717 4.4774 4.5688 1.4348 5.4435 6.6574 4.0236 1.9096 1.8802 1.5683 3.5423 2.0911 1.4703 1.2408 3.8632 2.2875 2.7688 2.3621 1.7158 1.5480 1.6934 2.0448 1.5113 2.9099 5.3641 1.5837 2.4236 1.3760 1.3573 2.4533 1.5914 1.5822 1.8361 5.1149 2.8658 3.4690 1.7021 2.9942 3.2542 2.5145 1.6037 2.8598 2.0455 2.2834 3.6911 1.9388 2.0506 1.1452 1.8937 2.3779 1.7193 1.5197 1.4694 2.0440 1.4954 1.8165 1.7596 1.5575 1.3388 1.5436 2.6138 1.2512 1.9086 1.1670 1.8326 1.3746 1.5677 1.9098 1.3411 1.3280 1.3486 2.0569 2.2612 1.7234 1.4964 1.4889 1.4887 1.2830 1.3322 2.4069 1.1241 2.1150 1.0914 1.0739 1.0616 1.2021 1.0429 1.1759 1.0798 2.2805 1.9159 1.0789 1.0472 1.2155 2.3577 1.0985 1.9110 7.1502 5.2617 5.6464 5.3856 11.6775 11.0525 9.5377 1.0725 1.0843 1.0605 1.0424 1.0684 1.0418 1.0855 1.0626 1.0843 1.0684 1.1016 1.0977 1.0818 1.1013 1.0923 1.1005 1.0868 1.1017 1.0668 1.0979 1.0950 1.1049 1.1009 1.0867 1.0903 1.0937 1.0966 1.0905 1.0975 1.0962 1.0933 1.0782
0.0001 0.0002 0.0009 0.0019 0.0014 0.0034 0.0061 0.0050 0.0094 0.0093 0.0106 0.0186 0.0238 0.0095 0.0249 0.0498 0.0710 0.0774 0.1123 0.0591 0.0860 0.1367 0.0403 0.1150 0.1189 0.1332 0.0795 0.1536 0.1681 0.1164 0.2943 0.1960 0.1759 0.2272 0.3467 0.4880 0.5430 0.2854 0.3908 0.2297 0.2640 0.3814 0.2247 0.4571 0.7490 0.5087 0.5340 0.6444 0.6272 0.4566 0.6715 1.2000 0.7863 0.6005 0.7098 1.1994 1.7440 0.9775 1.7265 1.6083 2.1443 0.6741 1.6437 1.6534 1.7351 0.5893 2.2878 2.8589 1.7805 0.8583 0.8790 0.7340 1.7502 1.1069 0.7922 0.6727 2.1502 1.3043 1.6921 1.4947 1.0975 0.9920 1.1014 1.3434 1.0116 1.9904 3.7820 1.1311 1.7412 0.9936 0.9824 1.8125 1.1910 1.1860 1.3827 3.8859 2.2198 2.7704 1.3959 2.4917 2.7975 2.1743 1.4267 2.5882 1.8870 2.1264 3.4687 1.8517 1.9921 1.1302 1.8931 2.3923 1.7382 1.5488 1.5258 2.1663 1.5911 1.9531 1.9050 1.7634 1.5372 1.7924 3.0742 1.4976 2.3014 1.4374 2.2711 1.7370 2.0653 2.5286 1.8195 1.8138 1.8530 2.8327 3.1378 2.4121 2.1164 2.1351 2.1525 1.8589 1.9426 3.5894 1.7126 3.2411 1.7082 1.6826 1.6830 1.9080 1.6589 1.8744 1.7252 3.6543 3.0788 1.7405 1.6981 1.9911 3.8943 1.8948 3.3521 12.9380 9.8212 10.7910 10.3659 25.2343 24.7400 21.7094 6.2846 6.3664 6.3440 6.2972 6.4756 6.3194 6.6030 6.4916 6.6340 6.5541 6.9018 6.8876 6.7947 6.9375 6.8996 6.9565 6.8916 7.0050 6.8069 7.0538 7.1142 7.2870 7.2730 7.2198 7.2846 7.3556 7.4149 7.3828 7.4556 7.5046 7.5369 9.5013
0.2121 0.1805 0.3704 0.3597 0.5842 5.4884 0.2364 0.2317 4.1881 0.2347 0.8390 1.8036 2.6832 0.0457 1.8646 0.7794 1.6176 6.6474 1.4162 2.5551 0.2257 0.2317 0.8506 0.1322 0.8042 3.4461 3.7976 2.2194 0.9459 3.3736 1.2728 22.5229 0.6478 3.3065 2.0242 2.8044 3.5135 22.0666 36.0016 1.7487 8.6997 0.0991 59.2462 11.1090 15.2006 15.6067 1.2729 34.1699 4.4674 11.8859 17.8286 31.4173 11.3995 4.4056 3.2906 12.7203 0.2079 12.2578 2.6952 3.5759 17.4657 39.2337 4.9256 7.4748 3.2736 1.1533 24.1407 26.5462 56.3361 19.5381 1.6885 0.7952 5.3815 0.9011 20.3459 0.1840 6.2423 3.0066 10.8507 0.5030 4.4251 9.6780 5.4720 17.2490 4.4185 43.1466 6.7291 5.0809 8.0939 0.0999 0.0923 2.3591 8.1627 9.6812 7.9207 41.4035 44.0068 4.7411 1.9822 8.0903 20.7815 3.6792 30.6082 35.6303 5.0065 42.3269 2.3581 26.0149 4.7982 0.6326 0.3979 2.6170 23.4522 74.8436 14.5880 19.0139 41.1531 175.9245 45.8729 147.9775 87.8267 9.0330 121.9252 38.1656 234.6411 7.7466 40.2487 2.8911 7.5626 26.4210 6.1170 0.8912 22.0048 16.8041 46.3481 41.2984 14.6073 7.2782 57.4269 4.4719 8.3851 507.2648 12.6314 4.8119 0.8635 1.7279 0.9566 39.4677 4.9886 42.5540 4.4718 20.7677 253.7036 7.9721 2.7399 16.1646 55.4739 9.8074 362.3003 12.9124 5.7163 28.2400 19.1227 328.7761 446.9347 222.3394 80.7911 29.1569 34.8918 29.6127 38.6609 24.2374 14.5643 14.7625 71.8890 33.7165 54.5555 12.2286 7.5372 54.9276 37.9781 60.9039 40.3969 47.9282 28.9411 5.9706 8.1694 27.6283 6.4180 1.6072 5.9351 34.8567 29.3522 3.1445 6.7118 2.9772 0.4781 31.9583
0.7444 0.5936 0.9550 1.7642 0.9622 1.2730 1.0263 4.6922 0.1356 0.9697 4.0085 1.7359 3.3970 0.5277 0.9048 1.1636 0.3186 0.4247 2.1324 0.3049 1.1031 2.3184 0.4440 0.7586 1.5961 1.0440 1.5245 0.7676 1.9312 0.8134 2.7941 2.0063 0.7464 0.8402 2.5496 1.5494 0.8830 1.0753 0.6362 0.9262 1.3921 0.0879 1.7662 1.1913 3.2258 0.9459 1.8515 1.8765 0.7002 0.9976 1.7676 8.2288 0.7002 0.7952 4.6664 0.2828 4.3868 1.3697 3.6955 2.0322 15.1002 3.1763 1.1249 2.1300 10.2078 1.6651 0.9104 4.0838 4.1321 0.5636 9.0579 2.5411 4.6141 2.2427 1.0632 2.5372 4.8028 7.6293 2.0398 2.5779 3.2398 3.2693 1.7941 1.4071 11.1056 14.4122 17.3207 6.7349 17.1604 0.1837 0.4512 5.5759 1.7663 0.6276 3.6679 11.3638 1.3174 1.4186 0.1623 3.8425 6.5379 1.7670 2.7101 2.4631 5.8603 7.1223 2.7104 8.1208 0.8847 3.9263 2.6000 11.6342 6.2813 4.1725 3.3222 3.3811 8.9063 2.1940 11.3981 15.3262 4.9738 9.2638 12.4055 4.8740 1.3778 16.3787 30.9154 1.2097 0.5865 1.2966 4.4615 1.2562 1.8423 4.6130 7.8537 1.9797 4.8940 2.8967 2.3984 2.4717 1.2931 16.3513 11.0959 0.8369 10.0557 10.8037 41.2951 3.2812 6.8039 12.5398 20.0195 1.2711 1.6559 1.6714 6.1178 15.7447 0.3416 12.8248 5.3781 4.0538 8.1540 81.2309 32.8033 27.0188 9.9919 4.7349 62.7762 73.6140 27.4163 71.7287 70.4913 122.9753 33.6562 59.6469 165.5502 69.0972 98.8622 37.9897 99.0272 70.0114 82.4989 25.9062 18.0657 88.6246 93.0812 38.4454 21.7460 75.4377 65.6688 35.5490 103.9334 45.0736 90.7600 40.2596 195.3852 108.2332 46.0532 42.3199
0.7462 0.7397 0.6730 0.7457 0.7491 0.7174 0.7486 0.7492 0.5882 0.7270 0.7483 0.6747 0.7369 0.7325 0.6973 0.6644 0.7105 0.5207 0.7500 0.7364 0.1502 0.6719 0.3762 0.6025 0.6667 0.2283 0.2193 0.6065 0.6173 0.1735 0.7394 0.1731 0.3750 0.5645 0.4508 0.6167 0.6701 0.3698 0.5785 0.4602 0.4965 0.6883 0.6766 0.3725 0.4295 0.1160 0.4126 0.7439 0.1594 0.7500 0.4229 0.2704 0.7377 0.6102 0.0618 0.7142 0.7499 0.5423 0.0346 0.5540 0.0934 0.1857 0.6414 0.2928 0.1128 0.2475 0.2625 0.2572 0.2438 0.1363 0.1534 0.7493 0.5742 0.0131 0.7447 0.7276 0.4392 0.5726 0.4975 0.2775 0.2138 0.7009 0.5099 0.0198 0.3367 0.1340 0.0932 0.7379 0.4150 0.4965 0.0271 0.5928 0.2725 0.3904 0.1771 0.1277 0.5913 0.4461 0.7175 0.7299 0.7133 0.6728 0.5210 0.7357 0.5374 0.1469 0.5575 0.3675 0.7443 0.6689 0.2078 0.2716 0.7108 0.7356 0.6778 0.3383 0.7395 0.5399 0.5104 0.1347 0.6796 0.1030 0.2076 0.5020 0.5990 0.7435 0.7321 0.6740 0.6894 0.7339 0.6830 0.6743 0.7424 0.5061 0.7500 0.2886 0.7446 0.7317 0.4648 0.7323 0.6903 0.7434 0.7041 0.7498 0.7376 0.7429 0.7111 0.5895 0.7139 0.7191 0.7014 0.7172 0.7350 0.6856 0.7495 0.5653 0.4933 0.7365 0.4095 0.5439 0.7494 0.5003 0.5932 0.1405 0.6939 0.2699 0.1923 0.4559 0.3173 0.0679 0.2559 0.0295 0.1352 0.0774 0.2469 0.1759 0.5799 0.5375 0.3059 0.4355 0.3114 0.4606 0.7010 0.7454 0.0514 0.5036 0.5424 0.5832 0.4233 0.7315 0.7479 0.7156 0.1389 0.6502 0.1099 0.1744 0.2521 0.1923
0.8547 0.8504 0.8045 0.8543 0.8566 0.8355 0.8562 0.8566 0.7407 0.8419 0.8560 0.8058 0.8485 0.8456 0.8217 0.7983 0.8307 0.6848 0.8571 0.8482 0.2612 0.8037 0.5468 0.7519 0.8000 0.3717 0.3597 0.7550 0.7634 0.2958 0.8501 0.2950 0.5455 0.7216 0.6214 0.7629 0.8024 0.5399 0.7329 0.6303 0.6635 0.8153 0.8071 0.5428 0.6009 0.2079 0.5841 0.8531 0.2750 0.8571 0.5944 0.4257 0.8491 0.7579 0.1164 0.8333 0.8571 0.7032 0.0670 0.7130 0.1709 0.3132 0.7815 0.4530 0.2027 0.3968 0.4158 0.4092 0.3920 0.2399 0.2660 0.8567 0.7296 0.0258 0.8537 0.8423 0.6104 0.7282 0.6644 0.4344 0.3523 0.8242 0.6754 0.0389 0.5038 0.2363 0.1705 0.8492 0.5866 0.6636 0.0527 0.7443 0.4283 0.5616 0.3010 0.2265 0.7432 0.6169 0.8355 0.8438 0.8326 0.8044 0.6851 0.8477 0.6991 0.2561 0.7159 0.5375 0.8534 0.8016 0.3441 0.4272 0.8310 0.8476 0.8080 0.5056 0.8502 0.7012 0.6758 0.2375 0.8092 0.1868 0.3438 0.6685 0.7492 0.8529 0.8453 0.8053 0.8161 0.8465 0.8116 0.8054 0.8521 0.6720 0.8571 0.4480 0.8536 0.8450 0.6346 0.8455 0.8168 0.8528 0.8264 0.8570 0.8490 0.8525 0.8311 0.7418 0.8330 0.8366 0.8245 0.8353 0.8473 0.8135 0.8568 0.7223 0.6607 0.8483 0.5811 0.7045 0.8567 0.6670 0.7447 0.2464 0.8193 0.4251 0.3226 0.6262 0.4817 0.1271 0.4075 0.0573 0.2382 0.1437 0.3960 0.2992 0.7341 0.6992 0.4685 0.6068 0.4749 0.6307 0.8242 0.8541 0.0977 0.6699 0.7033 0.7368 0.5948 0.8449 0.8557 0.8342 0.2440 0.7880 0.1981 0.2969 0.4027 0.3225
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68
6 6 6 1 6 6 7 6 8 6 7 6 7 6 6 8 6 6 7 6 6 6 8 6 6 6 6 6 6 17 17 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
12061.6892 50064.8427 55263.4091
0.99984 0.01484 0.00962 -0.01483 0.99989 -0.00066 -0.00962 0.00052 0.99995
1
0.00718 0.00173 0.00157
0.14963 0.03605 0.03266
8.15 10.29 19.82 32.78 37.72 44.68 51.26 62.72 77.97 80.55 90.21 96.43 117.77 127.68 148.44 176.80 195.08 220.66 270.22 277.71 300.85 305.77 324.11 333.24 343.75 351.98 374.63 392.64 404.45 427.93 435.01 466.78 474.10 488.87 514.88 524.99 556.80 573.21 591.63 638.22 647.92 671.56 682.07 694.42 697.15 709.31 714.20 751.65 766.74 775.03 816.23 835.02 866.10 918.79 938.01 958.75 976.88 999.77 1020.87 1033.07 1075.53 1126.81 1136.44 1139.05 1155.13 1201.29 1215.17 1228.34 1246.90 1256.70 1281.63 1282.32 1317.55 1363.78 1375.90 1380.10 1398.40 1415.41 1465.31 1491.05 1499.11 1500.51 1511.68 1519.31 1533.53 1550.26 1573.92 1584.08 1588.79 1592.79 1594.67 1611.13 1621.53 1622.86 1626.62 1633.77 1649.67 1675.09 1697.45 1709.92 1737.92 1743.00 1767.94 1783.19 1800.30 1808.83 1817.08 1831.82 1847.47 1862.10 1874.16 1880.09 1884.65 1892.27 1910.05 1929.69 1933.48 1943.67 1950.34 1994.46 2008.52 2019.86 2032.80 2050.77 2058.29 2080.26 2086.66 2107.10 2151.46 2156.80 2183.29 2190.66 2197.17 2199.66 2208.10 2217.56 2229.15 2244.59 2253.90 2256.28 2263.45 2289.01 2313.62 2320.39 2344.99 2346.31 2360.05 2361.53 2364.01 2366.53 2369.28 2372.76 2376.14 2380.78 2386.93 2398.99 2409.03 2461.79 2482.53 2521.41 2560.87 2591.27 2600.48 2755.43 2804.38 2827.95 4537.35 4541.98 4584.58 4606.96 4614.72 4616.41 4623.01 4632.93 4636.32 4642.53 4691.79 4695.30 4697.55 4704.46 4711.00 4712.74 4720.12 4726.45 4734.76 4751.26 4777.86 4813.64 4817.88 4831.48 4845.10 4860.93 4874.19 4877.18 4885.41 4904.36 4921.38 5564.43
0.602969
0.635702
0.636646
0.530325
-2401.871052
-2401.838320
-2401.837376
-2401.943696
3.565990D-04
MUNgauss
RevisionA2.0
retrievium
18-Jul-2020
DUDE CC[C@H](C)CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccc(c(c3)Cl)Cl)c4ccccc4 C16647584
RHF
6-31G(d)
(6D,10F)
C1
530.185147
|X|Y|Z|
69.566379 45.259784 158.474784
79.315369
23
|36.858105|
|12.456175|36.858105|
|7.374364|12.394397|36.858105|
|6.858557|8.907728|17.460545|0.500000|
|6.087571|7.462864|12.444205|0.247285|36.858105|
|4.883478|7.611831|12.411034|0.247642|7.529252|36.858105|
|3.764746|4.992943|7.628734|0.196394|6.282290|13.121369|53.358707|
|3.106661|3.920955|5.337077|0.134758|5.178194|7.706832|19.208543|36.858105|
|2.994809|3.781598|4.824088|0.115800|4.919373|6.706491|11.503710|15.888551|73.516695|
|2.597061|3.089174|4.002744|0.108998|3.994303|5.002604|10.732366|12.451030|14.168740|36.858105|
|2.229854|2.603233|3.188973|0.085418|3.254513|3.868274|7.091608|7.721783|12.317118|13.315208|53.358707|
|2.100870|2.404739|2.892766|0.076542|3.101808|3.340136|5.688087|5.803247|10.625616|7.523029|17.980446|36.858105|
|1.877445|2.138827|2.483001|0.065468|2.605727|2.872810|4.646618|4.485716|8.650802|5.262163|11.505506|13.176043|53.358707|
|1.803340|2.062754|2.373166|0.063301|2.401503|2.796253|4.540505|4.264713|7.847505|5.139277|11.132703|7.930884|17.685540|36.858105|
|2.034199|2.371023|2.801239|0.075151|2.768497|3.428927|5.920958|5.845790|9.933430|7.846757|19.267587|8.181652|11.281490|12.480939|36.858105|
|2.038390|2.390285|2.793353|0.075725|2.660278|3.482233|5.953209|5.449809|8.888302|6.787981|11.461818|5.474698|7.491480|7.801517|15.849035|73.516695|
|1.720212|1.971994|2.209153|0.058312|2.206753|2.613700|4.051114|3.670950|7.062398|3.980542|7.322537|5.239289|10.503089|12.397144|7.524181|11.291505|36.858105|
|1.605122|1.829938|2.021477|0.054016|1.976911|2.381841|3.643987|3.146648|5.817009|3.411385|5.786510|3.891610|6.732232|7.398447|5.934178|10.786960|12.429314|36.858105|
|1.477241|1.659850|1.834535|0.049666|1.805613|2.114799|3.251370|2.756154|4.958172|3.096282|5.205231|3.576891|6.062114|6.466523|5.081472|9.078972|7.717953|13.033168|53.358707|
|1.529003|1.714325|1.925151|0.052659|1.902304|2.211790|3.492350|2.979226|5.195416|3.545000|6.109764|4.088854|6.684763|7.451746|6.042964|10.495068|6.571616|7.853558|17.780843|36.858105|
|1.618189|1.816966|2.070634|0.056272|2.091087|2.372857|3.811677|3.375735|5.951377|4.160774|7.922399|5.713805|10.217860|12.325720|7.593498|10.768628|7.553648|6.527012|10.523535|12.453631|36.858105|
|1.344793|1.494549|1.634090|0.044255|1.620523|1.850901|2.797114|2.334871|4.233535|2.577654|4.222108|3.035837|5.101869|4.826537|3.820894|6.672387|5.681402|7.638331|19.046987|7.896511|5.826271|36.858105|
|1.280399|1.410963|1.544539|0.042045|1.543288|1.727011|2.613823|2.168505|3.900533|2.421507|3.939827|2.894134|4.778739|4.298528|3.431475|5.876432|4.583077|5.368720|11.502583|7.037768|5.590876|15.836620|73.516695|
|1.283721|1.424318|1.535455|0.041380|1.516999|1.734252|2.566727|2.115306|3.886573|2.259321|3.597505|2.597928|4.284260|3.821886|3.172327|5.639518|4.779576|6.357575|10.526718|5.018182|4.124633|12.638456|14.490635|36.858105|
|1.284337|1.428624|1.527660|0.041187|1.490861|1.733464|2.540247|2.065549|3.783092|2.171969|3.375550|2.377699|3.803973|3.382461|2.979893|5.507525|4.229395|5.902460|8.567566|4.315511|3.503614|7.496906|9.683483|13.722890|36.858105|
|1.212984|1.342504|1.419157|0.038184|1.384836|1.597316|2.304316|1.851970|3.411693|1.913175|2.918579|2.076503|3.267484|2.786386|2.503553|4.605171|3.415515|4.324795|5.921426|3.291999|2.823261|5.012743|7.290344|7.935075|13.796001|36.858105|
|1.151883|1.267274|1.335903|0.035873|1.315604|1.489260|2.138679|1.719876|3.189209|1.771250|2.704345|1.966463|3.104555|2.568718|2.273032|4.085613|3.107577|3.665941|5.065504|2.919692|2.606304|4.447485|6.869494|6.855314|7.938734|13.746593|36.858105|
|1.150868|1.263589|1.340360|0.035982|1.332711|1.488863|2.153085|1.747108|3.248124|1.816501|2.812538|2.084191|3.346947|2.743824|2.353298|4.135707|3.304033|3.764248|5.390579|3.109389|2.831942|5.061396|8.088819|7.920085|6.876868|7.943531|13.729170|36.858105|
|1.210344|1.333486|1.429461|0.038435|1.425117|1.595846|2.339884|1.921115|3.559167|2.032042|3.211671|2.386593|3.925177|3.303322|2.733275|4.749754|4.014770|4.666865|7.164482|3.930378|3.519705|7.690733|11.895994|13.756874|7.959160|6.897329|7.944488|13.762474|36.858105|
|1.073468|1.169134|1.234146|0.033109|1.237269|1.354292|1.944533|1.569701|2.927197|1.622699|2.489992|1.879242|2.980179|2.348058|2.027704|3.516609|2.726969|2.915846|4.131070|2.540886|2.412980|3.698643|6.366169|4.780564|4.229856|4.748832|6.973157|10.985855|7.093832|448.794386|
|1.075539|1.176114|1.226336|0.032919|1.206362|1.355237|1.920544|1.525181|2.830263|1.550580|2.324316|1.693309|2.616502|2.109915|1.913414|3.446994|2.484161|2.812539|3.803802|2.312869|2.113792|3.166658|5.107207|4.222867|4.787375|7.092803|10.993724|6.973409|4.750440|47.596524|448.794386|
|1.703968|1.905038|2.169333|0.057311|2.310556|2.429657|3.789335|3.460455|6.688190|3.881126|7.224751|7.766023|18.226848|7.503221|5.180924|7.029437|5.953789|4.157814|5.393300|4.214797|6.127064|3.613227|6.258226|3.081285|2.663085|2.324627|2.271983|2.513487|2.953604|18.476136|15.428271|36.858105|
|1.653604|1.844735|2.060865|0.053840|2.199512|2.295245|3.461225|3.097501|6.198964|3.256788|5.642950|5.470024|10.713343|5.551591|4.137800|5.973486|5.407810|3.852633|4.829944|3.513905|4.553896|3.361166|5.735098|3.033869|2.633479|2.353490|2.347232|2.615408|3.010139|19.627483|16.089050|13.710862|36.858105|
|1.508049|1.656832|1.826488|0.047979|1.957439|1.991273|2.952782|2.556954|5.018709|2.673040|4.407822|4.078214|7.009529|4.073397|3.214226|4.837924|4.036771|3.160472|4.123999|2.984666|3.686871|3.008755|5.298117|2.780239|2.403051|2.193008|2.241347|2.536166|2.871613|19.817711|15.596318|7.899235|13.746441|36.858105|
|1.424687|1.549030|1.711465|0.045466|1.838092|1.842516|2.749300|2.348594|4.481026|2.515210|4.101199|3.776441|6.156436|3.681844|2.955641|4.479874|3.470960|2.840149|3.875142|2.893833|3.587012|2.873257|5.259098|2.603832|2.236937|2.037893|2.086517|2.373311|2.701117|18.767813|14.568059|6.828487|7.934771|13.757682|36.858105|
|1.456795|1.584376|1.772339|0.047504|1.902264|1.909816|2.905111|2.495372|4.655958|2.771257|4.601339|4.335546|6.954629|4.109001|3.270490|4.871896|3.597908|2.950959|4.140542|3.243313|4.213698|3.019963|5.642340|2.628895|2.251313|2.016106|2.030299|2.293047|2.655592|17.732632|14.055381|7.898620|6.888279|7.954275|13.746814|36.858105|
|1.585858|1.745320|1.982757|0.053138|2.120402|2.171703|3.382982|2.987620|5.547010|3.436643|6.062319|6.132447|10.511345|5.645337|4.259461|6.038155|4.472194|3.493246|4.862167|3.963293|5.688389|3.381349|6.188496|2.843467|2.439689|2.140456|2.109830|2.353490|2.767320|17.612708|14.423374|13.682829|7.957228|6.884507|7.931872|13.757049|36.858105|
|17.552544|8.806592|5.425517|0.141344|4.612834|4.089983|4.374824|2.722701|4.735095|2.305906|2.746051|1.907409|2.356164|1.673028|1.868892|3.347277|1.614555|1.518026|1.901869|1.435561|1.507770|1.278341|2.162088|1.228792|1.234814|1.173104|1.115371|1.110394|1.161408|8.333136|8.410489|1.581856|1.546796|1.418750|1.339130|1.361882|1.473203|0.500000|
|17.531185|8.769678|6.756803|0.205642|5.506097|4.545671|5.017695|3.001271|5.007693|2.576238|2.982407|2.049036|2.480991|1.761584|1.996765|3.574637|1.666870|1.565310|1.976888|1.514185|1.597230|1.321692|2.245025|1.256402|1.256715|1.184206|1.122643|1.121885|1.182166|8.392169|8.404823|1.653011|1.590026|1.452571|1.382680|1.423737|1.551602|0.301855|0.500000|
|17.570295|8.728979|6.549234|0.164717|6.598532|4.407076|4.820628|3.018719|5.250622|2.541943|2.999189|2.115438|2.562865|1.783999|1.990972|3.497967|1.695590|1.568466|1.970307|1.499719|1.600958|1.323403|2.248299|1.262136|1.255469|1.186368|1.132355|1.136676|1.196047|8.553873|8.489345|1.724358|1.679249|1.538854|1.455950|1.485534|1.609677|0.302638|0.301574|0.500000|
|8.907751|17.513605|8.867475|0.213256|5.480469|7.196715|6.510565|3.722052|6.301433|2.977769|3.427232|2.287211|2.804201|2.024363|2.340741|4.280031|1.951915|1.838414|2.266111|1.713354|1.791517|1.495622|2.500961|1.430114|1.446052|1.360637|1.277485|1.265792|1.332649|9.359685|9.533446|1.827656|1.767642|1.586792|1.483996|1.518918|1.674467|0.217604|0.209418|0.173196|0.500000|
|8.856117|17.501703|8.843646|0.174218|6.834542|6.918632|6.264981|3.842016|6.948633|2.981183|3.507469|2.416477|2.960003|2.081745|2.361971|4.200428|2.016637|1.857834|2.273877|1.707955|1.815514|1.508553|2.523392|1.446836|1.451315|1.369274|1.296649|1.292736|1.359793|9.623654|9.683538|1.946500|1.910623|1.715496|1.589186|1.609855|1.766847|0.211300|0.172869|0.211918|0.304100|0.500000|
|5.485815|6.815487|8.779840|0.173434|17.531571|6.752558|7.483571|4.959316|9.179215|3.751030|4.343223|3.120348|3.626575|2.423077|2.741634|4.637742|2.260810|2.003934|2.468029|1.887613|2.083080|1.633594|2.756454|1.539608|1.511590|1.409668|1.344639|1.363452|1.453512|10.193546|9.918460|2.382156|2.310514|2.054864|1.905924|1.946529|2.157872|0.122507|0.129933|0.170209|0.140632|0.204372|0.500000|
|6.703276|6.711252|8.751055|0.214322|17.572882|5.473633|6.497684|4.060331|6.873286|3.365946|3.829054|2.723649|3.154415|2.140716|2.424376|4.152349|1.972681|1.783657|2.243429|1.737025|1.899975|1.493269|2.545014|1.401476|1.376685|1.284730|1.225542|1.242276|1.323723|9.316407|9.069287|2.095897|2.002314|1.810527|1.717654|1.776555|1.955119|0.136992|0.173175|0.226702|0.138029|0.166104|0.301261|0.500000|
|4.618383|5.450844|8.775055|0.211295|17.574418|6.937153|9.654528|6.114388|9.820696|4.802213|5.142846|3.610182|3.968495|2.647070|3.087627|5.173446|2.370284|2.098779|2.622223|2.057980|2.298135|1.719817|2.921736|1.591914|1.552489|1.431030|1.358685|1.384086|1.491764|10.292710|9.928858|2.556576|2.386806|2.105765|1.987995|2.084051|2.353177|0.102595|0.123165|0.135844|0.123131|0.140446|0.301911|0.302806|0.500000|
|4.670601|7.178387|8.828723|0.211694|5.495717|17.542136|12.512544|6.057533|9.504035|4.366065|4.739578|2.968967|3.579866|2.635562|3.229050|6.055034|2.509153|2.347618|2.834652|2.162142|2.266468|1.821356|3.008093|1.717966|1.737847|1.606368|1.487871|1.474478|1.572928|10.719005|10.908259|2.235298|2.119515|1.850195|1.715657|1.774988|2.007651|0.113298|0.123137|0.111896|0.226621|0.176781|0.140014|0.122875|0.140578|0.500000|
|4.471517|6.795086|8.803588|0.174084|6.920544|17.639566|12.670495|7.562229|14.145287|4.729185|5.291561|3.452336|4.113444|2.899665|3.482695|6.175932|2.767220|2.479950|2.947427|2.229639|2.407991|1.899334|3.132117|1.793346|1.790998|1.656043|1.549144|1.549676|1.656799|11.329466|11.324194|2.559374|2.462049|2.121337|1.933371|1.979409|2.246175|0.107605|0.110757|0.116119|0.173233|0.202311|0.202826|0.140166|0.174584|0.302911|0.500000|
|3.584896|4.529948|6.642862|0.198316|5.399734|9.049422|26.055131|9.431753|10.873299|7.622159|6.684031|3.870355|4.322218|3.173152|4.164698|7.656966|2.797658|2.574814|3.189626|2.556485|2.753483|2.015749|3.369738|1.838335|1.822565|1.649262|1.526030|1.534365|1.669906|11.111260|11.000375|2.611889|2.358600|2.033162|1.919744|2.048790|2.381697|0.085330|0.101410|0.092689|0.124303|0.111840|0.126860|0.122082|0.170058|0.218778|0.180532|0.500000|
|2.623589|3.040990|3.998628|0.111543|4.194864|4.605004|9.401920|8.917377|11.304983|17.541578|12.559966|7.022820|6.418707|4.362769|5.825872|8.978308|3.403156|2.941359|3.747042|3.170461|3.754594|2.351698|4.005355|2.064877|1.972118|1.751593|1.638141|1.689135|1.883020|12.266303|11.593704|3.696127|3.089504|2.594530|2.492219|2.780214|3.414673|0.064087|0.073096|0.072334|0.079968|0.080556|0.106582|0.100009|0.147390|0.109776|0.118600|0.195522|0.500000|
|2.513230|2.975369|3.782507|0.106609|3.581329|4.738348|9.930926|8.842319|10.730502|17.616348|12.668237|5.643870|6.048901|4.735081|7.417576|13.524536|3.767663|3.418826|4.283573|3.657554|4.063056|2.592098|4.318756|2.264745|2.204285|1.932970|1.770386|1.800159|2.012146|12.809923|12.434551|3.384841|2.873572|2.403203|2.283167|2.514656|3.068475|0.062430|0.070240|0.067236|0.081784|0.078497|0.092009|0.085583|0.115275|0.122080|0.119755|0.225569|0.302157|0.500000|
|2.267227|2.609996|3.164077|0.081833|3.515346|3.625959|6.047171|6.290739|12.626363|6.918663|12.397723|17.604642|12.407294|5.891920|6.171824|8.153919|4.530236|3.421398|4.198531|3.375361|4.388681|2.679084|4.528024|2.365861|2.191372|1.948109|1.858697|1.960235|2.205803|14.364497|13.025893|6.691581|5.387624|4.069021|3.669202|4.015848|5.256053|0.056847|0.060728|0.064091|0.067796|0.073748|0.100601|0.084550|0.114909|0.087054|0.106829|0.109858|0.186389|0.140375|0.500000|
|2.002654|2.247491|2.697951|0.072756|2.926554|3.006705|5.077012|4.816070|8.356220|6.446605|12.423090|17.468063|12.168301|6.276265|6.284152|8.176679|4.302679|3.398728|4.475403|3.870833|5.419604|2.859874|4.991722|2.428300|2.208973|1.936640|1.845991|1.967088|2.252571|14.390335|12.819383|7.021389|4.865628|3.886739|3.827822|4.654653|6.694700|0.050468|0.054803|0.056317|0.059252|0.062086|0.080466|0.072957|0.095456|0.074671|0.084398|0.099314|0.191180|0.142326|0.299938|0.500000|
|1.845594|2.144374|2.396050|0.062310|2.382297|2.889632|4.417911|4.062640|8.206633|4.133878|7.327528|5.156684|9.522283|8.843688|7.109729|11.042439|17.559385|8.833264|7.627869|4.935352|5.510411|4.423497|6.524152|4.036584|3.782736|3.193940|2.914841|3.023277|3.499848|20.405692|19.252486|5.332112|5.189105|3.855213|3.228961|3.258839|3.953919|0.048127|0.049244|0.050441|0.058939|0.061571|0.068634|0.058507|0.070510|0.076863|0.086980|0.082745|0.096362|0.106783|0.131808|0.113704|0.500000|
|1.611911|1.826766|2.026672|0.053446|2.052521|2.346311|3.571354|3.178846|6.175222|3.403679|6.072887|4.737182|9.820676|8.929102|5.543416|8.373073|17.543678|8.894201|9.383922|5.691580|6.722302|5.921069|8.688685|5.120701|4.256284|3.497577|3.308617|3.665154|4.555801|24.544074|21.006216|6.677290|6.593283|4.870593|4.045777|4.058779|4.911411|0.042183|0.043313|0.044439|0.049954|0.052136|0.058816|0.051458|0.061029|0.062312|0.069248|0.068557|0.083860|0.088581|0.116899|0.112063|0.302692|0.500000|
|1.687717|1.940330|2.149093|0.057639|2.064312|2.574178|3.964853|3.392264|6.138340|3.668708|6.024124|3.794251|6.121515|6.593745|6.401541|13.452207|8.817010|17.633075|12.519489|7.117119|5.731791|5.802962|7.849883|5.038033|5.149537|3.928535|3.266571|3.234969|3.819304|20.545723|20.845155|3.657056|3.354517|2.776058|2.521423|2.638526|3.121694|0.044300|0.045835|0.045439|0.054654|0.054414|0.057694|0.051485|0.060726|0.071463|0.073821|0.078357|0.085929|0.105475|0.093147|0.091806|0.214863|0.174156|0.500000|
|1.535946|1.745071|1.898224|0.050493|1.854508|2.220154|3.311979|2.807825|5.272980|2.939494|4.800014|3.322090|5.636341|5.466739|4.567899|8.326364|8.900528|17.676590|12.378211|5.673142|4.902867|7.198131|8.878204|7.455137|7.426218|5.363930|4.416164|4.417883|5.364391|26.316154|26.313306|3.679610|3.609554|3.043833|2.702632|2.727182|3.114493|0.040634|0.041438|0.041701|0.048813|0.049561|0.052609|0.046688|0.054080|0.061152|0.064771|0.064677|0.071468|0.081382|0.083982|0.081391|0.212454|0.219388|0.302933|0.500000|
|1.603080|1.807964|2.040072|0.056160|1.985678|2.370418|3.787509|3.201477|5.444256|3.865489|6.454805|4.007499|6.132603|6.714682|6.630944|13.080376|5.849380|7.191917|12.578823|17.603225|8.810263|5.909082|9.271370|4.277565|3.979209|3.096709|2.698304|2.784460|3.376439|18.389423|17.524351|3.715792|3.134602|2.661561|2.565930|2.852112|3.462238|0.041737|0.044273|0.043374|0.050556|0.049696|0.054269|0.050174|0.059656|0.065007|0.065630|0.078031|0.094072|0.115729|0.092484|0.104538|0.131503|0.133376|0.216762|0.145706|0.500000|
|1.424514|1.580059|1.763912|0.048572|1.748447|1.993243|3.117124|2.603753|4.514720|3.079529|5.098290|3.514614|5.547528|5.465254|4.636656|8.096793|4.908392|5.693501|12.510162|17.683250|8.849064|7.625003|14.452521|4.807070|4.073845|3.155833|2.838421|3.054111|3.868788|20.270293|18.136176|3.717606|3.140645|2.770183|2.764884|3.128722|3.699567|0.037247|0.039349|0.038882|0.043862|0.043594|0.048036|0.044782|0.052429|0.054241|0.055480|0.063962|0.078789|0.088592|0.082047|0.096056|0.108269|0.127145|0.145564|0.127399|0.301564|0.500000|
|1.518514|1.689967|1.906569|0.051647|1.946791|2.151049|3.384348|2.958769|5.325142|3.510941|6.397678|5.068694|9.471541|8.851543|5.556710|8.134610|6.725977|5.713863|9.500039|8.923108|17.580989|6.165689|11.366684|4.321049|3.495892|2.845766|2.698563|3.026359|3.847271|20.991971|17.463569|6.864521|5.087354|4.229812|4.224412|5.079449|6.833490|0.039453|0.041534|0.041974|0.046097|0.047155|0.054278|0.049531|0.059132|0.056936|0.061075|0.067509|0.090669|0.093575|0.112759|0.137839|0.138077|0.194813|0.132391|0.128376|0.174162|0.217176|0.500000|
|1.646456|1.838733|2.118339|0.058200|2.150122|2.402207|3.925500|3.451228|5.888423|4.482330|8.409901|5.987388|9.154045|8.762011|7.167153|10.194701|5.497878|4.891024|7.629384|8.834565|17.517414|4.539852|8.141380|3.393968|2.970634|2.458154|2.283827|2.458837|2.972042|17.203910|15.209723|5.551013|4.054222|3.375291|3.396687|4.137171|5.638736|0.042391|0.045459|0.045314|0.050201|0.050570|0.058781|0.054483|0.066421|0.063388|0.066681|0.080110|0.116073|0.122633|0.124262|0.172622|0.123580|0.138073|0.128455|0.107810|0.212537|0.212220|0.302540|0.500000|
|1.335015|1.491530|1.598881|0.043250|1.545814|1.828382|2.692108|2.180331|3.951145|2.301975|3.552317|2.437889|3.841954|3.500028|3.192134|6.106660|4.309640|6.439894|9.203411|4.661199|3.616635|6.891826|8.942314|8.899912|17.738566|8.958143|5.654552|4.955787|5.653052|27.418661|31.779353|2.614554|2.536493|2.281766|2.129467|2.171530|2.389565|0.035618|0.036376|0.036074|0.042166|0.041912|0.043316|0.039542|0.044723|0.051289|0.052179|0.053939|0.057543|0.065851|0.062079|0.062702|0.107800|0.113858|0.169297|0.213648|0.125173|0.119979|0.096441|0.085762|0.500000|
|1.202444|1.330536|1.397376|0.037636|1.353853|1.572663|2.251289|1.790301|3.287074|1.833191|2.753345|1.939015|2.997071|2.538661|2.346786|4.382839|3.060151|3.830678|5.109424|2.953268|2.543049|4.076613|6.086988|5.642185|8.917009|17.753889|8.959951|5.659915|4.967675|31.482734|54.675666|2.111112|2.133113|1.986103|1.847606|1.830737|1.945360|0.032420|0.032617|0.032554|0.037656|0.037682|0.038239|0.034928|0.038662|0.044269|0.045216|0.044845|0.046598|0.051767|0.050861|0.050232|0.081433|0.085081|0.101335|0.128871|0.079379|0.078553|0.070120|0.062483|0.215489|0.500000|
|1.197550|1.314647|1.414622|0.038061|1.422394|1.569740|2.310798|1.905158|3.530278|2.030917|3.234451|2.454831|4.072652|3.349019|2.712544|4.612016|3.928452|4.274774|6.714749|3.906693|3.650815|7.185380|12.853567|8.938809|5.660144|4.969040|5.656995|8.948083|17.767484|54.535751|31.466817|3.171725|3.238294|3.164571|3.030450|2.970687|3.035552|0.031848|0.032513|0.033008|0.036311|0.037216|0.040305|0.036782|0.041536|0.042685|0.045233|0.045812|0.052747|0.055426|0.062828|0.065065|0.093956|0.128014|0.097136|0.128822|0.091189|0.108901|0.115857|0.085898|0.124289|0.107852|0.500000|
|1.728245|1.947980|2.163726|0.055888|2.294336|2.442627|3.636828|3.277405|6.797407|3.312268|5.662130|5.215837|9.941455|5.475664|4.228343|6.192333|5.879558|4.065138|4.814141|3.389785|4.208314|3.294701|5.442506|3.062685|2.716011|2.445178|2.425038|2.659890|3.011778|19.760419|16.688180|8.962272|17.733680|8.891192|5.640074|4.961465|5.664690|0.045008|0.045818|0.048622|0.051914|0.056606|0.067781|0.057496|0.068454|0.062689|0.074097|0.067846|0.085347|0.081019|0.149139|0.122175|0.171017|0.196895|0.098774|0.108105|0.085732|0.082762|0.124142|0.102767|0.072863|0.061894|0.087641|0.500000|
|1.463469|1.602993|1.745156|0.045654|1.866764|1.893883|2.760003|2.357279|4.661616|2.407006|3.864682|3.441976|5.694320|3.475336|2.837159|4.376039|3.601723|2.905088|3.743790|2.649012|3.138782|2.764662|4.825093|2.644284|2.315096|2.155015|2.232893|2.522058|2.782865|20.153671|15.774778|5.632757|8.925916|17.716661|8.912694|5.650355|4.957944|0.038461|0.038991|0.041535|0.042671|0.046409|0.054859|0.048144|0.055116|0.049089|0.056401|0.052639|0.064737|0.060570|0.097588|0.090351|0.098313|0.119800|0.071345|0.079810|0.066414|0.068599|0.097790|0.079850|0.060613|0.054400|0.084529|0.214562|0.500000|
|1.334657|1.439298|1.575997|0.041966|1.691741|1.679989|2.479532|2.083023|3.952365|2.209286|3.509977|3.127765|4.904458|3.060154|2.534512|3.926884|2.941849|2.493310|3.426850|2.538893|3.031383|2.584854|4.775637|2.389694|2.067763|1.911719|1.980647|2.256979|2.523219|18.317478|14.023859|4.928886|5.642432|8.909143|17.717795|8.908735|5.642605|0.034994|0.036006|0.037959|0.038328|0.041028|0.048724|0.044288|0.050454|0.043646|0.048853|0.048288|0.061154|0.056282|0.085408|0.088642|0.076818|0.093950|0.062035|0.066860|0.063082|0.068442|0.097683|0.080527|0.054424|0.048303|0.078912|0.123962|0.214611|0.500000|
|1.382409|1.490558|1.662785|0.044917|1.782996|1.773070|2.690835|2.272237|4.170464|2.537149|4.101743|3.723084|5.641287|3.515411|2.906687|4.421155|3.081651|2.629876|3.767839|2.990735|3.759700|2.782078|5.315538|2.424765|2.088305|1.880215|1.897347|2.138125|2.458525|16.698923|13.238233|5.631706|4.959861|5.650915|8.909794|17.716302|8.931647|0.035941|0.037718|0.039185|0.039739|0.041853|0.050308|0.046676|0.054201|0.045955|0.050590|0.053255|0.071699|0.064813|0.095853|0.114435|0.077750|0.094333|0.066175|0.067728|0.073615|0.082372|0.124085|0.105955|0.056074|0.047618|0.076534|0.107668|0.124132|0.214676|0.500000|
|1.594865|1.751033|2.005948|0.054373|2.136079|2.191611|3.469186|3.045706|5.472560|3.656229|6.451292|6.314592|9.594147|5.619421|4.450109|6.304634|4.184306|3.401267|4.873815|4.215549|6.226146|3.333718|6.198978|2.742668|2.373397|2.068072|2.015874|2.226545|2.620501|16.521895|13.793818|8.899339|5.651553|4.958275|5.648454|8.936121|17.720882|0.041015|0.043676|0.044846|0.046766|0.048754|0.059505|0.054850|0.066435|0.056373|0.062015|0.068905|0.102836|0.091664|0.141883|0.214663|0.101942|0.121025|0.086275|0.082719|0.103150|0.111313|0.199212|0.191562|0.065453|0.052497|0.079116|0.124432|0.107613|0.124227|0.216096|0.500000|
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