Version2.0
2020-01-13T13:14:21Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
08-Nov-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)C[NH+]3CCN(CC3)c4c(nc(o4)c5ccco5)C#N C23075554
RHF
6-31G(d)
(6D,7F)
Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)C[NH+]3CCN(CC3)c4c(nc(o4)c5ccco5)C#N
C01[X(C25H26N7O4)]
180
C1
592
N#Cc1nc(oc1N1CC[NH+](CC1)CC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)c1ccco1
N#Cc1nc(oc1N1CC[NH+](CC1)CC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)c1ccco1
CN1N(C(=O)C(=C1C)NC(=O)C[NH+]2CCN(CC2)c3oc(nc3C#N)c4occc4)c5ccccc5
InChIKey=ARDOBHNGSRVPPM-UHFFFAOYSA-O
InChI=1S/C25H25N7O4/c1-17-22(24(34)32(29(17)2)18-7-4-3-5-8-18)28-21(33)16-30-10-12-31(13-11-30)25-19(15-26)27-23(36-25)20-9-6-14-35-20/h3-9,14H,10-13,16H2,1-2H3,(H,28,33)/p+1
InChI=1/C25H25N7O4/c1-17-22(24(34)32(29(17)2)18-7-4-3-5-8-18)28-21(33)16-30-10-12-31(13-11-30)25-19(15-26)27-23(36-25)20-9-6-14-35-20/h3-9,14H,10-13,16H2,1-2H3,(H,28,33)/p+1/fC25H26N7O4/h28,30H/q+1
Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)C[NH+]3CCN(CC3)c4c(nc(o4)c5ccco5)C#N
C01[X(C25H26N7O4)]
180
C01
592
N#Cc1nc(oc1N1CC[NH+](CC1)CC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)c1ccco1
N#Cc1nc(oc1N1CC[NH](CC1)CC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)c1ccco1
CN1N(C(=O)C(=C1C)NC(=O)C[NH]2CCN(CC2)c3oc(nc3C#N)c4occc4)c5ccccc5
InChIKey=CQHFZSKGYLCKHW-UHFFFAOYSA-N
InChI=1S/C25H26N7O4/c1-17-22(24(34)32(29(17)2)18-7-4-3-5-8-18)28-21(33)16-30-10-12-31(13-11-30)25-19(15-26)27-23(36-25)20-9-6-14-35-20/h3-9,14,30H,10-13,16H2,1-2H3,(H,28,33)
InChI=1/C25H26N7O4/c1-17-22(24(34)32(29(17)2)18-7-4-3-5-8-18)28-21(33)16-30-10-12-31(13-11-30)25-19(15-26)27-23(36-25)20-9-6-14-35-20/h3-9,14,30H,10-13,16H2,1-2H3,(H,28,33)/f/h28H
3558.2376975503
-1642.1776611
1-A
32061.9500
128
464
592
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10.84365
3.7100 -3.0490 1.8060
5.1305
|XX|YY|ZZ|XY|XZ|YZ|
-111.2937 -174.7201 -189.1431 -50.1682 8.3259 -1.9722
|XX|YY|ZZ|XY|XZ|YZ|
47.0920 -16.3345 -30.7575 -50.1682 8.3259 -1.9722
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
208.9222 129.7007 -0.3033 112.6715 348.5427 178.2437 47.5990 -16.4180 38.9537 -39.8422
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-30385.3288 -5067.2124 -1526.8261 -2816.1995 -277.8716 -944.6089 31.0315 114.1213 -50.8623 -6017.2308 -5991.8581 -1113.4507 -201.3876 -304.2168 -38.8035
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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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
8.6066 9.0855 15.0928 27.7101 35.2579 37.1205 45.6650 52.5503 58.4266 71.6368 85.2423 89.4871 99.5556 106.8942 124.4850 131.9846 155.0992 168.9879 174.4316 186.7356 193.4366 219.4021 232.7712 260.5503 275.1994 284.1992 301.8251 310.9752 324.2653 338.6695 340.3641 349.9441 364.8748 393.4244 411.1403 444.9659 449.3430 457.9934 463.1088 496.5181 500.3702 509.9212 522.7684 558.5088 587.4286 610.7235 626.9414 639.1990 644.1029 651.2930 663.4965 667.8318 678.4604 707.7751 710.0563 714.7767 731.1993 745.2969 773.0571 798.4101 804.1912 823.4426 838.2456 847.4187 879.3935 880.0316 895.9613 920.6384 921.1970 951.8796 971.1883 989.1735 989.7400 1006.8230 1016.8011 1021.6621 1036.3745 1048.2646 1061.4477 1078.1410 1084.5985 1092.0413 1098.5943 1104.0507 1110.0894 1119.4507 1130.6438 1131.7665 1144.6008 1146.2767 1163.5597 1175.1945 1178.9734 1183.3861 1192.3032 1205.3913 1214.4151 1217.7742 1236.4201 1250.9389 1260.3485 1268.2582 1292.3240 1300.0038 1308.4618 1310.7940 1315.2876 1337.0844 1339.1829 1367.0287 1385.3537 1390.3183 1391.3956 1417.9940 1421.4173 1437.2473 1464.5497 1472.8563 1475.6821 1486.4403 1509.1189 1511.9228 1527.0196 1543.1330 1547.1751 1552.7636 1559.5770 1583.1627 1591.1110 1595.7537 1610.3983 1622.4182 1624.4145 1624.6958 1627.4286 1629.0990 1633.5499 1643.7336 1644.0970 1648.1379 1657.8277 1660.5773 1666.3140 1673.0103 1700.9662 1762.5732 1791.7362 1805.2855 1828.0464 1851.5131 1866.8891 1943.7642 1976.5696 2629.9091 3185.1491 3190.1565 3221.8988 3226.1624 3269.4027 3276.9049 3284.3313 3292.4795 3309.4506 3311.1603 3320.3099 3324.1891 3332.6653 3342.1059 3355.3880 3356.6005 3368.6627 3379.2886 3391.2240 3399.2645 3408.5978 3452.2920 3464.5612 3489.7720 3599.3863 3808.0162
6.3739 7.4320 5.4408 5.3542 3.3018 4.5465 4.4244 5.2076 6.2971 6.1876 5.3372 6.8065 4.5310 5.7903 5.0865 4.1574 5.1501 3.4252 1.9367 2.0084 9.1831 1.3665 3.0368 2.1455 4.2672 3.8083 4.9630 2.4355 4.0047 3.2576 3.6287 4.4012 3.2686 6.1917 4.9489 4.3164 5.8706 3.0699 5.2833 2.9930 4.9506 6.0357 2.9180 3.4238 4.5046 7.7298 2.6879 3.2909 3.7798 2.8243 2.2644 4.5403 5.9363 5.6586 6.4244 10.2296 5.4765 4.0796 2.1270 3.1646 4.4402 9.1581 9.4279 2.0525 1.2299 3.3033 2.6732 4.7695 1.8348 1.2519 6.5816 1.3728 4.9129 2.5212 2.8277 2.9875 1.4211 1.5649 4.1068 5.1012 2.8284 6.1497 2.1551 1.3607 1.5480 3.5073 2.3795 1.3319 2.3813 1.5892 1.8937 1.8067 2.7176 1.7187 3.1996 3.1741 4.4837 2.4849 2.0882 3.0937 2.1969 1.5806 1.5520 1.7563 2.3317 1.1800 2.6916 1.5997 1.9644 2.2099 2.9708 1.9902 1.8351 2.2009 1.9726 3.9818 1.8255 1.4610 1.7053 1.3567 4.2176 1.2676 3.2308 1.5505 1.3814 2.7140 1.3823 1.3476 1.6171 1.7089 1.3515 1.0929 1.2048 1.7475 1.1242 1.1358 1.1657 1.1121 1.0989 1.1029 1.1128 1.1347 4.5793 2.2807 1.9736 7.8337 5.6922 5.3211 8.4863 9.2783 11.6277 12.1150 9.7387 12.6848 1.0732 1.0726 1.0446 1.0393 1.0610 1.0607 1.0619 1.1011 1.0939 1.0952 1.0946 1.1022 1.1093 1.1127 1.1122 1.1056 1.0876 1.0913 1.0944 1.0970 1.0965 1.0939 1.1003 1.1068 1.0774 1.0777
0.0003 0.0004 0.0007 0.0024 0.0024 0.0037 0.0054 0.0085 0.0127 0.0187 0.0228 0.0321 0.0265 0.0390 0.0464 0.0427 0.0730 0.0576 0.0347 0.0413 0.2024 0.0388 0.0969 0.0858 0.1904 0.1812 0.2664 0.1388 0.2481 0.2201 0.2477 0.3176 0.2564 0.5647 0.4929 0.5035 0.6984 0.3794 0.6676 0.4347 0.7303 0.9247 0.4698 0.6293 0.9158 1.6987 0.6225 0.7922 0.9239 0.7059 0.5873 1.1931 1.6100 1.6701 1.9084 3.0793 1.7251 1.3351 0.7489 1.1886 1.6919 3.6587 3.9031 0.8684 0.5604 1.5073 1.2643 2.3818 0.9174 0.6683 3.6575 0.7914 2.8355 1.5058 1.7225 1.8372 0.8993 1.0132 2.7261 3.4936 1.9603 4.3210 1.5325 0.9772 1.1239 2.5896 1.7922 1.0052 1.8381 1.2303 1.5106 1.4702 2.2256 1.4181 2.6799 2.7172 3.8960 2.1712 1.8808 2.8523 2.0561 1.4979 1.5272 1.7488 2.3521 1.1946 2.7434 1.6850 2.0756 2.4332 3.3593 2.2666 2.0932 2.6073 2.3482 4.8461 2.3070 1.8673 2.1880 1.7662 5.6593 1.7072 4.4387 2.1754 1.9483 3.8555 1.9810 1.9900 2.4121 2.5639 2.0650 1.6950 1.8731 2.7178 1.7543 1.7760 1.8328 1.7703 1.7502 1.7651 1.8020 1.8436 7.4913 3.7611 3.3643 14.3388 10.7665 10.2175 16.7087 18.7400 23.8771 26.9688 22.4170 51.6911 6.4147 6.4315 6.3890 6.3732 6.6819 6.7104 6.7486 7.0328 7.0590 7.0746 7.1101 7.1760 7.2590 7.3229 7.3779 7.3389 7.2717 7.3424 7.4156 7.4686 7.5061 7.6816 7.7813 7.9417 8.2239 9.2076
1.6675 2.7827 0.1915 1.7478 3.2690 1.2382 1.7884 10.4032 3.7528 2.0922 9.6318 4.8321 3.9208 7.5031 0.4832 1.3497 4.5520 2.9719 5.7023 0.8302 3.8970 0.1887 1.8225 0.6285 1.6192 1.7269 4.3788 2.6135 1.4729 33.8319 13.9788 12.0820 11.7122 7.9991 0.7993 4.6770 7.7162 0.9626 6.1485 1.5906 37.2035 0.9808 2.0816 4.6372 9.3871 3.5055 81.1013 19.5555 24.2855 15.2469 25.4240 8.9021 1.4934 3.3967 18.7746 1.2824 12.0509 27.0721 29.4156 5.8484 14.1564 5.5385 10.4874 39.6252 61.3945 44.1121 10.7288 11.7087 5.9304 0.0008 13.4049 5.4258 33.8447 8.8544 9.9563 5.7857 0.8966 13.6659 54.5749 16.8072 59.2359 1.3693 59.4457 0.2922 23.4093 1.3769 4.6308 0.0275 4.4329 6.8078 15.1249 8.3995 15.3884 1.9592 29.9437 34.6621 27.9734 8.5398 10.3246 11.3718 5.8829 49.9382 11.0737 4.8908 20.6246 20.9387 10.2701 9.1867 105.8251 26.5442 28.8953 12.9551 101.0676 166.2475 311.1304 22.0831 138.1683 15.8134 63.1508 57.4759 52.2741 4.9666 19.5353 64.6404 2.1613 0.5981 49.8115 101.0597 21.9024 67.9988 42.2381 4.1490 2.1701 26.4980 17.4902 129.5130 28.5977 31.8935 1.7741 18.5273 17.5941 19.9881 57.4393 88.8060 245.0052 142.4399 3.7941 35.6574 273.2891 81.6550 75.8117 455.5394 315.3344 25.0085 11.0533 33.8793 38.1221 13.9967 3.4002 3.5016 3.1021 6.1081 4.2470 3.3642 12.9021 14.9203 0.4149 3.6138 2.4543 9.3609 0.6389 8.8253 25.3196 10.0712 3.4797 1.9472 1.0351 0.2670 127.9834 51.6698
2.0565 2.4855 2.2073 4.2087 1.2299 2.5462 7.1282 0.9252 0.7476 0.5883 2.1707 0.7772 1.9996 6.7376 0.6657 0.7441 0.6720 1.3726 1.2351 0.5013 2.3281 0.7256 0.4858 0.1840 1.8260 1.9826 1.7058 1.2552 1.5551 0.6049 0.9274 0.9266 0.8495 4.8794 1.4329 0.5916 0.2355 0.3471 1.0517 2.1231 1.3817 4.4601 2.8441 0.5505 1.7795 5.2993 2.0377 4.6470 3.0847 1.5102 3.4294 1.8565 3.8720 4.7423 4.5932 4.4083 7.2724 1.3945 0.7581 14.4547 1.3897 7.5578 3.4524 2.2012 0.6126 2.6382 3.0611 6.8457 3.4176 2.6723 14.1550 2.5545 2.9591 0.5280 2.5327 6.7742 7.0172 0.6103 12.2960 36.3326 8.3716 35.5597 2.7760 0.1173 34.0979 13.2612 4.8256 0.2157 1.2239 1.3920 2.4884 3.5041 1.7816 0.4850 23.2988 14.8474 16.2040 2.8295 6.5158 19.2715 1.1883 9.7429 4.7779 3.8489 19.4774 3.3895 15.0805 2.3803 8.7990 18.6076 5.6765 2.8088 15.6426 8.1928 7.6484 105.0421 1.9434 4.5432 29.7953 12.1232 31.7929 3.6363 57.5000 2.3889 0.7433 52.2613 5.5255 7.0649 2.8109 7.6482 18.4021 18.4734 9.0111 5.4712 11.1930 17.3797 4.5183 11.8857 5.0066 6.3048 8.2703 12.8760 427.5541 1.9990 5.5703 176.7978 7.8950 47.0584 1066.3703 38.4997 396.9947 9.0177 7.2889 219.6684 15.2793 82.2108 54.3700 196.8200 10.4903 70.7808 83.7228 76.6423 43.4028 101.2082 77.1741 52.9956 25.5598 48.1700 51.5457 60.3859 41.9320 110.3570 66.3877 132.2893 132.5321 106.4297 59.7364 130.5518 29.8571 77.8490
0.7473 0.7493 0.7496 0.7350 0.7499 0.7479 0.7479 0.7499 0.7147 0.7356 0.7097 0.3197 0.7446 0.7346 0.5509 0.6228 0.5286 0.2423 0.6531 0.7410 0.7493 0.7484 0.6460 0.6885 0.4152 0.4907 0.5004 0.1905 0.6199 0.4766 0.7461 0.3173 0.4243 0.6960 0.6435 0.7474 0.7408 0.7330 0.6556 0.1366 0.4248 0.7235 0.7213 0.7486 0.4199 0.7483 0.4091 0.1671 0.6968 0.7488 0.1369 0.1217 0.7493 0.7487 0.5453 0.5294 0.2083 0.7336 0.4996 0.0743 0.2058 0.7486 0.7500 0.5309 0.7449 0.1761 0.3743 0.0689 0.5895 0.5822 0.5598 0.7237 0.0946 0.7406 0.4383 0.3916 0.7500 0.4958 0.2880 0.1351 0.1735 0.1130 0.7081 0.5325 0.4564 0.1536 0.7216 0.3878 0.5347 0.6603 0.3712 0.5100 0.7366 0.5455 0.6794 0.6138 0.6940 0.7349 0.6911 0.1596 0.3286 0.6865 0.3445 0.7443 0.2025 0.7438 0.6275 0.4795 0.7088 0.2768 0.7495 0.6010 0.4010 0.7274 0.2911 0.4865 0.6404 0.4092 0.7283 0.5058 0.2151 0.6088 0.6744 0.7465 0.6970 0.5413 0.4607 0.7496 0.2184 0.2206 0.7177 0.7467 0.7358 0.5625 0.7493 0.5436 0.6263 0.5870 0.7325 0.6428 0.7500 0.6531 0.3011 0.3174 0.7335 0.3000 0.7096 0.5720 0.3585 0.1198 0.1635 0.7476 0.1215 0.3010 0.2559 0.1271 0.1055 0.0315 0.0727 0.1777 0.0399 0.7389 0.6401 0.1761 0.4121 0.7474 0.6898 0.7395 0.5992 0.7223 0.7107 0.7500 0.3823 0.1139 0.1309 0.6610 0.2344 0.1537 0.1609 0.1757
0.8554 0.8567 0.8569 0.8473 0.8571 0.8558 0.8558 0.8571 0.8336 0.8476 0.8302 0.4845 0.8536 0.8470 0.7104 0.7676 0.6916 0.3901 0.7901 0.8513 0.8567 0.8561 0.7849 0.8155 0.5868 0.6583 0.6670 0.3201 0.7654 0.6455 0.8546 0.4817 0.5958 0.8207 0.7830 0.8554 0.8511 0.8459 0.7919 0.2404 0.5963 0.8395 0.8381 0.8562 0.5914 0.8560 0.5806 0.2863 0.8213 0.8564 0.2409 0.2170 0.8567 0.8563 0.7058 0.6923 0.3448 0.8463 0.6663 0.1384 0.3414 0.8562 0.8571 0.6936 0.8538 0.2995 0.5447 0.1289 0.7417 0.7359 0.7178 0.8397 0.1728 0.8510 0.6095 0.5628 0.8571 0.6629 0.4472 0.2381 0.2957 0.2031 0.8291 0.6950 0.6268 0.2664 0.8383 0.5589 0.6968 0.7954 0.5414 0.6755 0.8483 0.7059 0.8091 0.7607 0.8194 0.8472 0.8174 0.2752 0.4946 0.8141 0.5124 0.8534 0.3368 0.8531 0.7712 0.6482 0.8296 0.4336 0.8568 0.7508 0.5724 0.8422 0.4509 0.6546 0.7808 0.5808 0.8428 0.6718 0.3540 0.7568 0.8056 0.8548 0.8214 0.7024 0.6308 0.8569 0.3585 0.3615 0.8356 0.8550 0.8478 0.7200 0.8567 0.7043 0.7702 0.7398 0.8456 0.7825 0.8571 0.7902 0.4629 0.4818 0.8462 0.4616 0.8301 0.7278 0.5277 0.2140 0.2810 0.8556 0.2167 0.4627 0.4075 0.2256 0.1909 0.0610 0.1356 0.3018 0.0768 0.8499 0.7805 0.2995 0.5837 0.8554 0.8164 0.8502 0.7494 0.8388 0.8309 0.8571 0.5532 0.2044 0.2315 0.7959 0.3798 0.2665 0.2772 0.2989
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
6 6 6 6 8 7 7 6 6 6 6 6 6 6 7 6 8 6 7 1 6 6 7 6 6 6 6 7 6 8 6 6 6 6 8 6 7 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 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 1.00783 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 14.00307 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
9192.4578 52570.3083 57936.7155
0.99999 -0.00274 0.00236 0.00276 0.99995 -0.01007 -0.00233 0.01008 0.99995
1
0.00942 0.00165 0.00149
0.19633 0.03433 0.03115
12.38 13.07 21.72 39.87 50.73 53.41 65.70 75.61 84.06 103.07 122.64 128.75 143.24 153.80 179.11 189.90 223.15 243.14 250.97 268.67 278.31 315.67 334.91 374.87 395.95 408.90 434.26 447.42 466.55 487.27 489.71 503.49 524.97 566.05 591.54 640.21 646.50 658.95 666.31 714.38 719.92 733.66 752.15 803.57 845.18 878.69 902.03 919.66 926.72 937.07 954.62 960.86 976.15 1018.33 1021.61 1028.40 1052.03 1072.32 1112.26 1148.73 1157.05 1184.75 1206.05 1219.25 1265.25 1266.17 1289.09 1324.59 1325.40 1369.54 1397.32 1423.20 1424.02 1448.59 1462.95 1469.94 1491.11 1508.22 1527.19 1551.20 1560.50 1571.20 1580.63 1588.48 1597.17 1610.64 1626.74 1628.36 1646.83 1649.24 1674.10 1690.84 1696.28 1702.63 1715.46 1734.29 1747.27 1752.11 1778.93 1799.82 1813.36 1824.74 1859.37 1870.42 1882.58 1885.94 1892.41 1923.77 1926.79 1966.85 1993.22 2000.36 2001.91 2040.18 2045.10 2067.88 2107.16 2119.11 2123.18 2138.66 2171.29 2175.32 2197.04 2220.22 2226.04 2234.08 2243.88 2277.82 2289.25 2295.93 2317.00 2334.30 2337.17 2337.57 2341.51 2343.91 2350.31 2364.97 2365.49 2371.30 2385.24 2389.20 2397.45 2407.09 2447.31 2535.95 2577.91 2597.40 2630.15 2663.91 2686.04 2796.64 2843.84 3783.85 4582.72 4589.92 4635.59 4641.73 4703.94 4714.74 4725.42 4737.14 4761.56 4764.02 4777.19 4782.77 4794.96 4808.54 4827.65 4829.40 4846.75 4862.04 4879.21 4890.78 4904.21 4967.08 4984.73 5021.00 5178.71 5478.89
0.538209
0.568367
0.569311
0.470086
-1641.639452
-1641.609294
-1641.608350
-1641.707575
3.328023D-04
MUNgauss
RevisionA2.0
retrievium
13-Jan-2020
DUDE Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)C[NH+]3CCN(CC3)c4c(nc(o4)c5ccco5)C#N C23075554
RHF
6-31G(d)
(6D,10F)
C1
488.204628
|X|Y|Z|
163.536023 63.784877 35.346755
71.706782
30
|36.858105|
|12.751340|36.858105|
|7.437387|14.221919|36.858105|
|5.092034|8.383776|13.117397|36.858105|
|3.915176|5.548301|7.982926|15.844070|73.516695|
|5.205552|8.535045|8.526284|13.878702|14.645009|53.358707|
|7.622509|13.863724|8.594904|8.390391|9.855329|18.466869|53.358707|
|6.303720|7.775656|5.503428|5.455638|7.359609|10.799045|17.749504|36.858105|
|3.897347|5.381008|5.326679|7.723690|11.522784|18.169584|10.636209|6.237323|36.858105|
|3.151252|4.099194|4.262531|6.059519|10.619559|10.724891|7.159558|4.745654|13.756918|36.858105|
|2.626152|3.231482|3.301478|4.294414|7.765718|7.031335|5.428421|3.774875|7.964961|13.758724|36.858105|
|2.544331|3.055276|3.031205|3.754901|6.587553|6.184972|5.149306|3.601290|6.888695|7.927694|13.749733|36.858105|
|2.894049|3.492181|3.353517|4.069406|6.788375|6.995342|6.088179|4.144575|7.959926|6.868970|7.946379|13.749438|36.858105|
|3.650100|4.678312|4.382149|5.481379|8.472780|10.600784|8.922367|5.534984|13.738486|7.910955|6.870189|7.927998|13.755957|36.858105|
|5.931873|7.610850|13.475979|7.667351|11.626485|7.249764|7.193714|3.965879|3.926057|3.385750|2.755339|2.547306|2.756309|3.392317|53.358707|
|4.594811|5.513703|8.015807|6.200309|10.727199|6.088871|5.854656|3.296372|3.582158|3.129699|2.627268|2.469707|2.675056|3.218459|19.234420|36.858105|
|4.386648|5.226145|6.815345|5.774093|9.920160|6.028758|5.844023|3.246323|3.696772|3.153739|2.693831|2.597103|2.875737|3.468097|11.433716|15.914303|73.516695|
|3.480210|3.921448|5.159893|4.504206|8.512948|4.682826|4.433589|2.663302|2.906211|2.672605|2.304142|2.153440|2.270401|2.624924|10.645557|12.464310|14.421497|36.858105|
|2.952769|3.241597|3.976569|3.652052|6.950565|4.006682|3.816001|2.327797|2.602761|2.404646|2.133997|2.034245|2.149780|2.432373|7.064748|7.822514|13.103957|12.812614|53.358707|
|3.041790|3.411970|4.189822|3.947508|7.557382|4.321183|4.074381|2.442514|2.836660|2.588642|2.300207|2.210843|2.358768|2.679888|7.077723|8.192730|16.683263|9.558857|25.542432|0.500000|
|2.873523|2.987759|3.464776|3.071764|5.575381|3.522300|3.489408|2.168615|2.298711|2.105256|1.890294|1.830240|1.952965|2.197144|5.999180|5.994761|10.626019|7.672551|17.246962|0.260125|36.858105|
|2.426837|2.513362|2.825665|2.604758|4.766291|3.077851|3.038425|1.918352|2.071373|1.913882|1.754552|1.720663|1.831980|2.019809|4.561814|4.291066|8.176183|4.993137|10.462590|0.198553|12.539212|36.858105|
|2.128325|2.230018|2.521050|2.390720|4.480195|2.827047|2.741994|1.752465|1.926174|1.816751|1.678826|1.634538|1.712436|1.863043|4.024300|3.669183|6.718359|4.500279|9.142944|0.166247|7.880502|13.098692|53.358707|
|2.147792|2.314331|2.674962|2.612643|5.054177|3.039728|2.875901|1.823960|2.083825|1.987579|1.834448|1.769455|1.835768|1.993191|4.253098|3.937485|7.168978|4.982373|10.464497|0.196280|6.611789|7.883498|17.838551|36.858105|
|2.431293|2.663435|3.194167|3.088647|6.075399|3.467442|3.246179|2.033073|2.318582|2.209611|1.996155|1.892710|1.959522|2.164237|5.334012|5.116964|8.627896|7.640245|17.284906|0.255713|7.672894|6.605578|10.706660|12.529767|36.858105|
|1.865731|1.935573|2.142385|2.052252|3.824460|2.479530|2.415589|1.566886|1.714223|1.627275|1.523927|1.494851|1.560956|1.675563|3.322370|2.912986|5.376853|3.391587|6.159653|0.118587|5.184034|7.902289|18.738043|7.908531|5.179020|36.858105|
|1.694303|1.739196|1.904626|1.822052|3.377155|2.223771|2.177353|1.430954|1.540246|1.471099|1.383269|1.355831|1.409064|1.504570|2.933771|2.496755|4.521971|2.888429|4.908676|0.093314|4.113107|5.460888|10.410755|5.436301|4.096510|14.246789|36.858105|
|1.547072|1.585502|1.716661|1.657209|3.064070|2.048807|2.008010|1.328823|1.435123|1.374490|1.304992|1.287921|1.337015|1.414247|2.593042|2.178184|3.994949|2.441141|4.037944|0.079324|3.295207|4.263898|7.231071|4.258433|3.289561|8.581467|13.826855|53.358707|
|1.591234|1.641503|1.777485|1.727816|3.201609|2.138956|2.089917|1.375632|1.507826|1.440058|1.372091|1.361651|1.417973|1.495960|2.663937|2.260944|4.231777|2.493610|4.194840|0.084839|3.375439|4.532358|7.493462|4.545900|3.379150|8.903334|9.096497|20.308103|36.858105|
|1.775822|1.848002|2.024373|1.965091|3.659547|2.403963|2.338665|1.520027|1.686063|1.600755|1.514995|1.500649|1.569606|1.668785|3.064677|2.668403|5.062412|2.970851|5.254020|0.107485|4.237155|6.225021|10.900801|6.274580|4.250917|14.065909|8.811791|11.814506|14.233096|73.516695|
|1.476709|1.523146|1.632659|1.601240|2.959468|2.007021|1.961787|1.299201|1.431172|1.370121|1.318483|1.318679|1.372216|1.433217|2.403731|2.014787|3.804641|2.165623|3.545077|0.073270|2.789209|3.566364|5.465661|3.581444|2.795757|5.424523|5.414114|10.618222|13.171021|14.143102|36.858105|
|1.341902|1.377079|1.464690|1.438621|2.649422|1.818442|1.782362|1.191323|1.301642|1.251452|1.210366|1.212377|1.257299|1.305630|2.140487|1.766178|3.308204|1.885659|3.006199|0.061813|2.353278|2.883980|4.332817|2.892124|2.357084|4.068739|4.323515|8.345626|7.492875|9.176844|14.162161|36.858105|
|1.295799|1.332592|1.409197|1.393843|2.563640|1.776049|1.739636|1.165747|1.282590|1.234180|1.202531|1.212710|1.257908|1.296407|2.034857|1.670782|3.154972|1.754576|2.767068|0.057743|2.135806|2.568844|3.748458|2.578575|2.141267|3.330556|3.363514|5.838308|5.228110|7.457141|8.614908|13.305690|36.858105|
|1.387645|1.435713|1.521974|1.511493|2.786064|1.923190|1.878055|1.250247|1.393398|1.336262|1.303069|1.319026|1.373085|1.414669|2.191776|1.816130|3.474854|1.893259|3.019651|0.064028|2.313591|2.818957|4.066764|2.834336|2.322348|3.562047|3.396591|5.640699|5.418917|8.388733|8.839756|8.610708|14.182784|36.858105|
|1.514677|1.572129|1.681961|1.662897|3.076327|2.092724|2.039617|1.345862|1.504610|1.437171|1.390130|1.400116|1.461426|1.519294|2.450223|2.061949|3.961374|2.175286|3.563237|0.075601|2.752407|3.495842|5.145933|3.519051|2.763952|4.707171|4.291328|7.194530|7.960673|12.469409|14.149402|8.592618|8.611173|14.226044|73.516695|
|1.669505|1.701252|1.862766|1.767518|3.265291|2.154645|2.116927|1.400218|1.481154|1.419116|1.328475|1.293951|1.340284|1.435468|2.895176|2.421762|4.270337|2.851023|4.655323|0.085726|3.915112|4.671594|8.310870|4.631951|3.884300|7.711423|13.286660|10.434548|5.476348|9.519880|3.922079|3.410213|2.751210|2.726960|5.784690|36.858105|
|1.640281|1.662148|1.816659|1.715499|3.159316|2.093255|2.062118|1.372156|1.432583|1.376254|1.285175|1.246651|1.287977|1.381341|2.832865|2.330472|4.037402|2.757764|4.333509|0.078806|3.610768|3.998068|6.659483|3.960702|3.576069|5.431131|7.418970|7.305337|4.138235|7.252554|3.195722|2.879822|2.386115|2.351619|4.848130|16.787523|53.358707|
|17.624061|8.988648|7.013950|4.644288|6.645928|5.969395|7.691055|4.690739|3.381330|2.817632|2.380007|2.301778|2.581716|3.173105|9.085262|5.173367|8.518979|3.908332|4.455514|0.092067|3.264949|2.686029|3.156980|2.308351|2.634637|2.013764|1.826423|2.249461|1.691960|3.369489|1.555918|1.408685|1.350952|1.444144|2.819906|1.809103|2.424994|0.500000|
|17.562722|8.913572|5.966649|4.450593|6.255642|6.365502|8.943978|6.496807|3.589878|2.998010|2.512111|2.411942|2.692432|3.317888|6.736059|3.844713|6.387361|3.084029|3.562971|0.073814|2.548993|2.174263|2.639437|1.957536|2.211411|1.715412|1.574765|1.962907|1.474252|2.898180|1.371381|1.254421|1.211310|1.289652|2.489388|1.564380|2.107153|0.301389|0.500000|
|17.588387|8.943031|5.764558|4.400654|6.188205|6.420341|9.472106|6.050297|3.763942|3.008091|2.567052|2.555358|2.974361|3.734056|6.436872|4.006035|7.209217|3.092174|3.720724|0.079323|2.704890|2.343187|2.781076|2.046995|2.267445|1.810826|1.644941|2.061994|1.566382|3.098373|1.464998|1.334008|1.295382|1.390299|2.686062|1.608990|2.141108|0.300458|0.301151|0.500000|
|4.753586|5.723837|4.517072|4.846552|6.881230|9.876297|12.494274|17.666349|6.975051|5.304323|4.330094|4.226442|4.948151|6.553951|4.618344|2.939057|5.247346|2.420967|2.937959|0.063350|2.005632|1.802979|2.258460|1.734943|1.912251|1.494855|1.366421|1.738386|1.326879|2.598650|1.261635|1.159914|1.141066|1.225557|2.333956|1.331180|1.770799|0.104791|0.132866|0.132955|0.500000|
|6.997441|7.031588|4.823619|4.448058|6.212619|7.834134|12.481668|17.644009|4.784665|3.782650|3.172179|3.123620|3.625815|4.623468|5.001625|3.095816|5.466307|2.517878|3.029548|0.064595|2.119195|1.881626|2.322134|1.752359|1.936317|1.532777|1.405001|1.779484|1.351367|2.645032|1.278017|1.174643|1.149633|1.230462|2.350131|1.376648|1.838257|0.139208|0.209957|0.204045|0.302482|0.500000|
|5.679306|6.804646|5.266519|5.231476|7.246863|9.518239|12.252304|17.550853|5.441867|4.563973|3.601110|3.301920|3.598444|4.544318|5.329319|3.179872|5.391739|2.632218|3.085128|0.065124|2.101573|1.848610|2.321218|1.779609|2.000562|1.524250|1.399496|1.764217|1.334050|2.612155|1.256140|1.154409|1.125902|1.202169|2.300436|1.379582|1.850614|0.122785|0.176954|0.141159|0.299824|0.298223|0.500000|
|3.094410|4.020128|4.342432|6.249030|11.575273|9.899693|6.648034|4.464140|8.938706|17.753539|8.890728|5.636830|4.952790|5.642511|4.778839|3.184570|5.519204|2.771492|3.328493|0.072071|2.120104|1.909161|2.487879|2.010436|2.267830|1.630804|1.479259|1.871937|1.432343|2.827608|1.355284|1.238542|1.215235|1.310048|2.510473|1.437042|1.906095|0.077771|0.083047|0.080023|0.131433|0.099107|0.127020|0.500000|
|2.334901|2.811679|2.905931|3.684690|6.870385|5.703491|4.547942|3.225827|5.662435|8.941680|17.727033|8.912294|5.648507|4.951302|3.398960|2.391375|4.308420|2.150003|2.720023|0.059287|1.769852|1.650844|2.174430|1.751533|1.901137|1.457726|1.330269|1.711950|1.318755|2.575261|1.269314|1.169656|1.162397|1.255189|2.372863|1.281163|1.690767|0.059525|0.062744|0.063048|0.100511|0.076706|0.088019|0.214737|0.500000|
|2.234497|2.610801|2.592201|3.110424|5.531761|4.923026|4.261397|3.037043|4.960875|5.642413|8.912710|17.726683|8.913783|5.642629|3.042070|2.188434|4.090679|1.943036|2.528994|0.055862|1.684390|1.601409|2.084146|1.654036|1.749229|1.413216|1.287645|1.675374|1.302354|2.535880|1.269588|1.172857|1.178852|1.280823|2.400929|1.227418|1.608925|0.056763|0.059237|0.062650|0.097551|0.075137|0.078389|0.123970|0.214759|0.500000|
|2.692772|3.130844|2.969886|3.438290|5.747277|5.669369|5.271628|3.654574|5.659090|4.950430|5.648056|8.910864|17.723979|8.939294|3.401157|2.456818|4.748524|2.102262|2.752268|0.061664|1.864389|1.770584|2.246389|1.754044|1.846242|1.517080|1.372113|1.783451|1.393977|2.732259|1.358483|1.248320|1.255984|1.373133|2.583630|1.300408|1.697191|0.067247|0.069543|0.078480|0.119299|0.092726|0.087906|0.107530|0.124126|0.214764|0.500000|
|4.108923|5.161426|4.571243|5.245814|7.805079|9.713123|9.807809|5.818916|8.916670|5.638591|4.952336|5.638203|8.897166|17.739166|4.795078|3.356127|6.581910|2.679943|3.400569|0.076808|2.295782|2.108549|2.605718|2.021475|2.183960|1.720403|1.541530|1.971726|1.534655|3.049212|1.469667|1.336593|1.326911|1.450106|2.772784|1.467806|1.919378|0.097846|0.100790|0.121774|0.182655|0.142738|0.125828|0.124269|0.107526|0.124016|0.214985|0.500000|
|5.115260|6.134855|9.281756|6.459719|10.524738|6.369370|6.201007|3.651290|3.541787|3.183586|2.605018|2.374904|2.514403|3.024791|25.957823|9.514312|10.884612|7.619414|6.592898|0.127839|4.112797|3.135855|3.876068|3.019174|3.855797|2.360965|2.112879|2.531126|1.889358|3.829662|1.699012|1.520736|1.439503|1.539119|3.051318|2.118690|2.856704|0.158924|0.128025|0.113303|0.087211|0.093847|0.104308|0.094338|0.066714|0.058351|0.063303|0.085495|0.500000|
|3.190365|3.697500|4.931140|4.662441|9.475619|4.754409|4.324991|2.622957|2.981131|2.818188|2.418998|2.219572|2.296857|2.634179|9.366538|8.944725|11.414847|17.605145|12.336044|0.211034|5.641488|4.176815|5.510958|4.771294|7.533964|3.141596|2.711421|3.151457|2.362261|4.947566|2.068836|1.812716|1.693068|1.823241|3.699214|2.686303|3.556681|0.096176|0.080243|0.078657|0.066846|0.067760|0.072980|0.082845|0.063312|0.055603|0.058485|0.073055|0.202149|0.500000|
|3.426129|3.678212|4.626397|3.902058|7.112703|4.214007|4.107205|2.533564|2.611951|2.414574|2.094384|1.961288|2.063210|2.370342|9.528437|8.678865|10.803325|17.625735|12.282766|0.185056|7.414804|4.722949|5.821947|4.435579|6.406809|3.281005|2.876533|3.278619|2.409892|5.008567|2.081548|1.828432|1.689377|1.801559|3.661718|2.933932|3.954642|0.109790|0.085972|0.083792|0.063509|0.067429|0.070393|0.069880|0.054628|0.049456|0.053378|0.067483|0.209962|0.300403|0.500000|
|2.728961|2.790010|3.209304|2.830008|5.126115|3.267598|3.251244|2.056036|2.126329|1.968103|1.768159|1.701712|1.800956|2.016838|5.601151|5.178775|8.522301|7.032880|12.389270|0.182081|17.629105|8.858638|9.686840|5.823316|6.985453|4.938814|4.184038|4.453174|3.217615|6.893985|2.638274|2.261894|2.031756|2.160678|4.519924|4.269681|5.568884|0.086732|0.068537|0.070656|0.052655|0.055977|0.056032|0.055586|0.046314|0.043646|0.047704|0.058190|0.111860|0.149507|0.223064|0.500000|
|3.297967|3.362176|3.843150|3.276301|5.750153|3.779366|3.836943|2.357854|2.432578|2.184156|1.948447|1.898986|2.055461|2.342975|6.691579|6.731931|12.487908|7.173703|12.381288|0.228634|17.649268|8.812507|7.700771|4.960370|5.614570|4.207793|3.468511|3.949391|2.998093|6.509000|2.557741|2.187170|2.015367|2.187843|4.553881|3.309073|4.216010|0.106652|0.079529|0.086617|0.060023|0.064612|0.062836|0.060600|0.050206|0.048293|0.054634|0.069117|0.122143|0.143261|0.194025|0.298438|0.500000|
|2.320333|2.345371|2.575930|2.351068|4.234579|2.828191|2.835754|1.814372|1.906385|1.759921|1.620898|1.597716|1.704582|1.872079|4.104970|3.692803|6.947809|4.146767|7.623137|0.145055|8.984019|17.624460|12.467296|5.695501|4.949953|7.415120|5.690211|6.088784|4.608076|10.495366|3.613483|2.958518|2.604618|2.810766|6.137262|4.953794|5.764631|0.071719|0.058128|0.062744|0.047343|0.049939|0.048586|0.048684|0.042423|0.041476|0.046057|0.054573|0.078984|0.097492|0.114455|0.216934|0.211315|0.500000|
|2.459724|2.572304|2.872345|2.684573|4.907051|3.195725|3.147762|1.972401|2.175048|1.994874|1.838397|1.820777|1.953952|2.150184|4.505415|4.273896|8.730534|4.605403|9.321804|0.207716|8.830605|17.482611|12.223290|7.031457|5.752757|6.678636|4.676407|5.386645|4.472190|11.208878|3.686276|2.943411|2.686603|3.036004|6.758480|3.879067|4.541877|0.074654|0.060647|0.066871|0.051827|0.053696|0.052240|0.054665|0.047783|0.047074|0.052740|0.062712|0.084065|0.108989|0.115718|0.173349|0.214858|0.301582|0.500000|
|1.937842|2.083078|2.386780|2.361474|4.593773|2.778267|2.617852|1.682642|1.923350|1.861174|1.732793|1.666298|1.709953|1.836213|3.734123|3.319042|5.931174|4.137669|7.626962|0.143562|4.955739|5.694392|12.467185|17.623934|8.981079|7.418155|5.639712|6.070866|4.629699|10.616819|3.638678|2.972431|2.621136|2.835968|6.202913|4.872353|5.661624|0.057406|0.049642|0.051324|0.044687|0.044858|0.045887|0.052567|0.046403|0.043563|0.045417|0.051317|0.074949|0.115194|0.105637|0.130780|0.109028|0.127600|0.143266|0.500000|
|2.156810|2.348993|2.705104|2.692027|5.238105|3.149265|2.957936|1.864441|2.189240|2.082618|1.935533|1.881497|1.958090|2.115603|4.190135|3.904582|7.476678|4.592179|9.311550|0.204681|5.748659|7.031728|12.234432|17.479503|8.833013|6.690103|4.663762|5.384746|4.490408|11.320992|3.707022|2.954579|2.700018|3.058331|6.820319|3.856910|4.512008|0.063675|0.054261|0.057635|0.049617|0.049622|0.050104|0.057916|0.051143|0.048900|0.052128|0.059599|0.080941|0.123070|0.109773|0.133402|0.129491|0.143331|0.207843|0.301647|0.500000|
|2.404452|2.698365|3.285298|3.307186|6.777291|3.664888|3.342408|2.087850|2.471110|2.391341|2.156474|2.020796|2.067803|2.276353|5.359252|5.023367|8.411706|7.104807|12.373036|0.223374|5.608080|4.958872|7.694927|8.815432|17.624875|4.207498|3.454417|3.943851|3.005492|6.543318|2.568744|2.194177|2.024796|2.202357|4.586516|3.279229|4.166745|0.071124|0.061009|0.062074|0.054873|0.054566|0.057281|0.068751|0.057328|0.051772|0.053643|0.062881|0.108411|0.230253|0.157670|0.142937|0.126828|0.108956|0.129688|0.211371|0.215357|0.500000|
|2.337268|2.518039|2.990067|2.846801|5.522536|3.225915|3.050700|1.938810|2.144171|2.056234|1.857189|1.753757|1.807269|1.992122|5.045340|4.576078|7.368744|7.018808|12.389685|0.180432|6.959678|5.790248|9.620490|8.839664|17.628073|4.916210|4.153011|4.434889|3.213697|6.895087|2.639363|2.261955|2.033984|2.165239|4.529588|4.215727|5.483984|0.070866|0.059831|0.060143|0.050444|0.051512|0.053536|0.059133|0.049430|0.045154|0.047324|0.055789|0.105171|0.194814|0.188374|0.208640|0.142819|0.130031|0.133012|0.216984|0.173247|0.299292|0.500000|
|1.287843|1.316035|1.397933|1.368639|2.516549|1.730859|1.700002|1.141249|1.235312|1.190251|1.149639|1.147980|1.187805|1.234587|2.047994|1.678001|3.111384|1.801674|2.843049|0.057764|2.235381|2.695849|4.072881|2.699754|2.236716|3.809919|4.295551|8.477229|6.479261|7.991340|8.826174|17.809390|8.447128|5.854925|10.431169|3.519991|4.088882|0.037615|0.033587|0.035481|0.030819|0.031297|0.030827|0.032832|0.030927|0.030852|0.032706|0.035070|0.040657|0.048187|0.049001|0.060650|0.057644|0.077671|0.074761|0.077850|0.074922|0.057738|0.060595|0.500000|
|1.212225|1.243716|1.308653|1.296631|2.379416|1.661864|1.630143|1.098774|1.204083|1.161724|1.136397|1.148033|1.188268|1.219221|1.879144|1.529133|2.876773|1.597364|2.483806|0.051761|1.908998|2.248634|3.250127|2.255994|1.913400|2.817417|2.873628|4.844005|4.088531|6.042245|5.861201|8.473227|17.813839|8.813971|10.442576|2.431673|2.926441|0.034994|0.031599|0.033720|0.029945|0.030139|0.029506|0.031764|0.030584|0.031111|0.033036|0.034624|0.037009|0.042966|0.042867|0.050747|0.050407|0.063462|0.065013|0.063811|0.065291|0.050623|0.050798|0.192953|0.500000|
|1.382318|1.434483|1.514851|1.513601|2.787761|1.937381|1.889587|1.258706|1.414234|1.356078|1.330115|1.354821|1.411871|1.445788|2.160979|1.785404|3.440945|1.836957|2.905655|0.062340|2.200919|2.636953|3.728685|2.652788|2.210692|3.141893|2.939672|4.660059|4.318360|7.183456|6.061145|5.821958|8.610660|17.838428|16.545814|2.415210|2.876347|0.039740|0.035652|0.038635|0.034422|0.034394|0.033509|0.036751|0.035563|0.036670|0.039410|0.041168|0.041984|0.049267|0.048269|0.056691|0.058451|0.072344|0.080131|0.073050|0.080787|0.058904|0.056850|0.123117|0.195144|0.500000|
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