Version2.1
2020-12-18T04:06:05Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
03-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1c[nH+]c([nH]1)CCNC(=O)C[C@H]2C(=O)NCCN2CC(c3ccccc3)c4ccccc4 C32540552
RHF
6-31G(d)
(6D,7F)
Cc1c[nH+]c([nH]1)CCNC(=O)C[C@H]2C(=O)NCCN2CC(c3ccccc3)c4ccccc4
C01[X(C26H32N5O2)]
189
C1
559
O=C(C[C@@H]1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCCc1[nH+]cc([nH]1)C
O=C(C[C@@H]1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCCc1[nH+]cc([nH]1)C
Cc1[nH]c(CCNC(=O)C[C@@H]2N(CCNC2=O)CC(c3ccccc3)c4ccccc4)[nH+]c1
InChIKey=NFBMBDHBEYVPMQ-QHCPKHFHSA-O
InChI=1S/C26H31N5O2/c1-19-17-29-24(30-19)12-13-27-25(32)16-23-26(33)28-14-15-31(23)18-22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,17,22-23H,12-16,18H2,1H3,(H,27,32)(H,28,33)(H,29,30)/p+1/t23-/m0/s1
InChI=1/C26H31N5O2/c1-19-17-29-24(30-19)12-13-27-25(32)16-23-26(33)28-14-15-31(23)18-22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,17,22-23H,12-16,18H2,1H3,(H,27,32)(H,28,33)(H,29,30)/p+1/t23-/m0/s1/fC26H32N5O2/h27-30H/q+1
Cc1c[nH+]c([nH]1)CCNC(=O)C[C@H]2C(=O)NCCN2CC(c3ccccc3)c4ccccc4
C01[X(C26H32N5O2)]
189
C01
559
O=C(C[C@@H]1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCCc1[nH+]cc([nH]1)C
[O][C](C[C@@H]1N(CC[NH][C]1=O)CC([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)NCC[C]1[NH]C=C([NH]1)C
CC1=CN[C](CCN[C]([O])C[C@@H]2N(CCNC2=O)CC([C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4)N1
InChIKey=HNNODGWJSPXIHW-QHCPKHFHSA-N
InChI=1S/C26H32N5O2/c1-19-17-29-24(30-19)12-13-27-25(32)16-23-26(33)28-14-15-31(23)18-22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,17,22-23,29-30H,12-16,18H2,1H3,(H,27,32)(H,28,33)/t23-/m0/s1
InChI=1/C26H32N5O2/c1-19-17-29-24(30-19)12-13-27-25(32)16-23-26(33)28-14-15-31(23)18-22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,17,22-23,29-30H,12-16,18H2,1H3,(H,27,32)(H,28,33)/t23-/m0/s1/f/h27-28H
3433.6717321843
-1425.0539321
1-A
16828.0123
119
440
559
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10.70950
16.9553 -0.9711 -1.2688
17.0304
|XX|YY|ZZ|XY|XZ|YZ|
-62.5894 -158.3234 -176.9617 6.3215 -28.6309 4.5934
|XX|YY|ZZ|XY|XZ|YZ|
70.0355 -25.6986 -44.3369 6.3215 -28.6309 4.5934
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
671.3037 -9.0467 22.3632 98.3512 -2.5107 -131.9698 22.8271 11.4534 -10.0307 -15.6429
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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
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8.4106 17.1026 19.5751 27.4182 32.8337 41.8049 44.4607 57.8766 60.7399 70.4537 74.7893 99.8421 119.9614 141.5628 147.2066 153.0688 163.3889 185.0536 194.1079 225.0559 234.3113 245.4925 255.9616 273.6068 302.0541 313.3642 317.5791 352.6208 355.9196 363.0772 419.8876 452.7644 453.7334 457.1544 459.3670 488.1167 511.0195 513.8664 530.5658 540.1122 561.9782 585.0320 608.0938 638.9787 641.8608 661.3085 678.4831 681.2381 693.0232 695.0472 697.6520 713.1476 744.3551 748.1126 760.9897 772.2599 780.1674 783.2024 812.6620 829.2110 850.2916 870.5258 902.6835 911.8943 922.2301 944.9760 957.1371 960.5193 966.3172 982.7128 995.3626 1029.5545 1037.5078 1043.6982 1047.4552 1076.3359 1079.7974 1088.5224 1089.4325 1092.3939 1101.9857 1103.3374 1105.3852 1107.9803 1125.0558 1128.6117 1129.9471 1130.3699 1135.4144 1144.1145 1152.4752 1169.4902 1178.5179 1185.2607 1188.9090 1198.8760 1203.5491 1212.7793 1215.1063 1222.9230 1224.0742 1271.5977 1290.0728 1298.1184 1306.5152 1308.3421 1314.1745 1326.6289 1337.2071 1349.3174 1355.6179 1362.7263 1387.7564 1394.8139 1404.7988 1413.1135 1423.9452 1427.5016 1432.1785 1442.6795 1455.2457 1485.2108 1488.4474 1502.9557 1512.8924 1517.3876 1530.0697 1547.0691 1549.3569 1558.7915 1566.8726 1575.5304 1576.3323 1598.4341 1613.9992 1617.4889 1619.6824 1622.1407 1628.3711 1633.0410 1638.6545 1647.3874 1661.7366 1670.0443 1672.0343 1678.3795 1678.5106 1680.6064 1727.7969 1757.7198 1782.2838 1783.9108 1807.4697 1812.0589 1858.6298 1895.6653 1911.7663 3112.5253 3133.9287 3221.0211 3224.5062 3232.9720 3235.7841 3235.8214 3264.4751 3274.3573 3274.7914 3282.4710 3283.9900 3287.9973 3312.0403 3317.7257 3319.7693 3326.0437 3350.0577 3350.9785 3360.5669 3363.4363 3371.7413 3373.7173 3379.2982 3380.5811 3390.1409 3392.2820 3491.6629 3566.4617 3848.5861 3870.6338 3882.9610
5.1010 5.3576 4.8859 4.7193 4.0487 4.9946 3.8596 4.0149 4.5950 4.9105 4.5230 4.3919 4.9151 1.5132 4.6974 2.0753 4.7518 5.8063 3.8887 2.9735 4.7567 4.0131 3.2160 4.2550 3.2657 3.1579 3.0140 3.0750 3.0444 3.0158 3.2923 3.1118 2.9188 3.0497 3.5562 3.9768 2.3613 3.5642 3.9015 2.8746 1.5118 3.0947 3.1598 3.5338 3.4318 1.7071 6.0715 6.2728 3.3597 3.6125 4.6197 1.1665 3.4436 3.6229 2.4038 3.0719 1.9873 1.8923 2.6109 3.6892 1.6138 2.2886 3.0199 3.1121 1.3617 2.9082 1.2538 1.2920 2.7661 2.5951 1.1343 2.2120 1.9021 1.5211 2.2283 2.5042 2.7689 2.4959 6.0780 4.1312 1.3671 1.4199 2.4129 2.4794 2.0344 1.6363 2.8729 1.3313 2.1548 2.4180 2.6334 2.4253 1.4769 1.7581 1.9226 2.2720 2.5565 2.3753 2.1754 2.2775 2.1450 1.9912 1.9709 2.2044 1.3549 1.2034 1.3381 1.7595 1.6949 1.9639 1.4733 1.3765 1.2316 1.3948 1.3937 1.4109 1.6471 1.4367 1.4995 1.6918 1.4904 1.4594 1.3474 1.2482 1.3905 1.2889 1.7339 1.4187 1.3824 1.5007 1.6323 1.2558 1.4631 1.5270 1.1505 2.0954 1.0404 1.9750 1.1894 1.1988 1.1239 1.2484 1.3475 2.0094 2.0144 2.9921 1.3162 1.3428 1.9409 4.9479 5.1326 5.0568 5.1774 5.2007 4.0053 6.4791 7.2470 1.0816 1.0745 1.0378 1.0618 1.0620 1.0775 1.0699 1.1020 1.0681 1.0703 1.1065 1.1043 1.0953 1.0917 1.1030 1.1022 1.1087 1.0872 1.0885 1.0879 1.0889 1.0922 1.0929 1.0951 1.0950 1.0986 1.0989 1.1028 1.0910 1.0774 1.0836 1.0793
0.0002 0.0009 0.0011 0.0021 0.0026 0.0051 0.0045 0.0079 0.0100 0.0144 0.0149 0.0258 0.0417 0.0179 0.0600 0.0286 0.0747 0.1171 0.0863 0.0887 0.1539 0.1425 0.1241 0.1877 0.1755 0.1827 0.1791 0.2253 0.2272 0.2342 0.3420 0.3758 0.3540 0.3755 0.4421 0.5582 0.3633 0.5545 0.6471 0.4941 0.2813 0.6241 0.6884 0.8501 0.8330 0.4399 1.6467 1.7152 0.9507 1.0282 1.3248 0.3495 1.1241 1.1946 0.8202 1.0794 0.7127 0.6839 1.0159 1.4945 0.6874 1.0218 1.4498 1.5247 0.6824 1.5301 0.6767 0.7023 1.5218 1.4766 0.6621 1.3815 1.2064 0.9762 1.4404 1.7093 1.9021 1.7424 4.2502 2.9046 0.9781 1.0184 1.7371 1.7934 1.5172 1.2280 2.1612 1.0022 1.6367 1.8649 2.0608 1.9543 1.2086 1.4552 1.6011 1.9240 2.1819 2.0584 1.8924 2.0068 1.8936 1.8970 1.9326 2.1886 1.3626 1.2137 1.3616 1.8245 1.7857 2.1067 1.5952 1.5061 1.3975 1.5988 1.6205 1.6600 1.9677 1.7249 1.8121 2.0746 1.8596 1.8967 1.7588 1.6612 1.8752 1.7485 2.3917 2.0005 1.9551 2.1484 2.3611 1.8367 2.1420 2.2986 1.7659 3.2299 1.6081 3.0620 1.8582 1.8836 1.7781 1.9962 2.1923 3.3020 3.3180 4.9660 2.1848 2.2345 3.4137 9.0067 9.6059 9.4815 9.9655 10.0613 8.1521 13.7178 15.6054 6.1739 6.2177 6.3438 6.5045 6.5399 6.6468 6.6001 6.9191 6.7468 6.7625 7.0243 7.0168 6.9767 7.0556 7.1536 7.1568 7.2265 7.1890 7.2014 7.2391 7.2579 7.3158 7.3288 7.3680 7.3731 7.4391 7.4507 7.9213 8.1761 9.4025 9.5653 9.5876
0.8609 1.1195 1.0831 1.2076 1.2280 1.3572 0.6559 4.5911 1.0743 3.7599 5.1882 2.5773 2.7218 4.0075 0.4640 6.3977 6.7015 8.0605 4.4791 3.0925 2.5822 0.5846 0.9289 1.5008 1.8861 2.6612 10.1740 11.4814 9.6367 3.6748 5.1595 15.5495 0.3443 0.7694 3.8375 4.2755 13.5282 2.1383 8.6706 30.7213 113.5590 14.4535 18.2182 5.6543 4.9539 87.4685 1.1913 0.9741 10.7164 13.7606 10.0476 73.7809 1.2769 9.1659 64.4554 10.6101 18.8076 40.3099 17.1088 13.5267 35.7693 18.2601 11.5432 0.4513 41.9701 6.2074 0.0207 0.4667 10.9023 9.2132 93.4044 4.9344 0.5942 1.9451 1.5578 2.2114 11.8472 23.5701 1.1187 1.0319 0.1437 0.3434 5.3539 10.6123 6.7292 1.6235 3.4516 0.0313 2.0594 8.5987 1.3943 22.1058 1.2797 0.7501 10.4313 44.1097 8.5660 1.9045 8.4147 3.2259 2.9331 11.2161 32.9109 0.4709 0.3811 0.2006 1.8875 14.6400 3.6025 13.3722 52.3257 58.9080 15.8042 18.5005 20.5848 28.2895 29.8425 12.2515 24.4620 83.9593 3.0808 45.1631 49.4919 17.5444 31.3358 14.9268 57.4041 43.5966 14.3537 3.5640 30.6795 0.8491 28.6360 5.6700 41.6169 11.8373 11.2653 5.5119 10.4714 17.0859 14.4865 14.5322 15.7751 14.5091 24.0191 28.7243 23.3104 27.8496 315.8118 41.2275 5.6907 0.4992 7.5878 3.4293 165.9192 119.5058 608.6924 27.3984 69.4338 14.6059 27.9750 39.7034 23.5579 0.7446 27.4570 31.3041 10.9907 38.2106 8.4492 9.0348 19.9608 5.6816 4.1177 9.6490 11.1996 8.2457 2.7598 1.3275 13.6686 21.3415 32.2568 47.1416 18.3282 19.7281 8.4076 1005.1154 45.2654 142.1715 66.0109
0.3746 0.1231 2.4313 2.0668 3.3556 3.9316 8.6937 1.0866 2.1619 3.5263 2.8345 0.8054 2.8741 0.0791 0.3557 0.2480 2.7611 0.3425 1.2526 0.6628 0.1468 1.7059 3.8199 4.0492 1.0929 1.3073 0.4741 1.2424 1.5350 2.2418 0.7317 1.4741 0.1169 0.2946 0.3485 1.5291 0.5214 0.6473 0.2929 0.8631 0.8301 1.7467 0.8671 3.3928 5.2933 2.1712 6.2623 4.3087 4.7166 5.5331 1.3292 0.3685 4.1673 3.5963 0.7109 0.3360 0.5540 1.4361 7.1803 6.0950 0.6049 2.8255 2.0254 12.6797 2.6974 5.1889 2.3383 4.1227 9.2532 1.9777 0.9139 2.6260 0.2824 2.0645 0.9763 3.5051 19.6226 0.6027 18.4587 27.2096 0.0764 0.2950 1.8675 3.7732 5.4887 3.6458 9.7917 0.3105 6.4544 10.4591 0.9953 6.3965 0.2562 0.3234 1.1543 1.8157 4.4891 3.0009 3.8543 5.8549 4.2154 1.8363 4.5981 10.6310 4.3473 7.3998 8.2399 8.3539 4.1944 3.6980 3.9334 6.5766 8.4378 0.8623 5.2064 3.8569 4.8284 3.3244 4.0310 0.9671 11.6753 4.5928 2.4391 2.7736 5.6920 3.2688 6.3794 3.4582 4.2473 3.3819 9.2045 11.4453 6.0506 6.9697 8.3554 1.1731 16.8312 1.3459 6.4988 26.6414 8.7437 7.4497 6.3238 1.3227 0.8995 1.9492 5.6470 5.5850 3.3159 89.2113 6.5642 11.2397 24.3302 38.1336 2.6611 7.0302 4.5604 50.3222 94.2230 170.8283 68.8551 58.7086 103.6138 38.5802 18.1662 154.1677 36.7260 96.9166 93.8303 66.9999 66.8203 58.9280 64.4833 69.9766 55.4893 21.5753 71.2330 94.9404 96.5486 69.9583 31.3183 26.0429 256.3703 321.6215 52.1490 105.8678 92.8686 49.5357 45.5634
0.7336 0.7120 0.7498 0.7330 0.7500 0.7496 0.7340 0.7332 0.7431 0.7482 0.7264 0.7123 0.7175 0.7222 0.4985 0.7467 0.7446 0.7265 0.5976 0.4727 0.6503 0.7353 0.6476 0.3552 0.7491 0.1322 0.7473 0.1892 0.2310 0.3298 0.3040 0.6495 0.7340 0.1301 0.7136 0.7319 0.2071 0.1750 0.7321 0.7326 0.7222 0.6226 0.5496 0.6954 0.3113 0.6452 0.7227 0.7054 0.2950 0.0992 0.7449 0.7359 0.6799 0.3944 0.5893 0.7293 0.7398 0.3604 0.1379 0.0784 0.5380 0.3738 0.5885 0.1148 0.4977 0.0419 0.7495 0.6535 0.3910 0.4129 0.2216 0.6552 0.7201 0.2008 0.6753 0.3765 0.1522 0.7317 0.2822 0.0239 0.7415 0.1483 0.4648 0.2944 0.1977 0.2410 0.2015 0.3485 0.1300 0.1344 0.7406 0.2060 0.6581 0.4371 0.2519 0.7117 0.7380 0.2398 0.4619 0.1486 0.5458 0.7466 0.7254 0.1101 0.7107 0.5459 0.4593 0.6071 0.4455 0.5538 0.7419 0.5932 0.7432 0.7312 0.5607 0.7413 0.7227 0.6305 0.7246 0.7490 0.7394 0.7495 0.5001 0.6860 0.5401 0.7447 0.4643 0.7357 0.3132 0.7215 0.5872 0.6275 0.3471 0.6025 0.7443 0.5395 0.7493 0.7497 0.7287 0.6797 0.7329 0.7497 0.7486 0.6958 0.7322 0.6028 0.7432 0.6943 0.4550 0.2491 0.7418 0.7340 0.7369 0.5098 0.3009 0.2120 0.4960 0.2804 0.2643 0.0431 0.0672 0.1145 0.2018 0.1115 0.7491 0.0476 0.7449 0.4830 0.7493 0.4217 0.3081 0.6121 0.7351 0.6236 0.7055 0.5960 0.7257 0.7496 0.6407 0.5167 0.3092 0.7331 0.1370 0.1023 0.2485 0.2646 0.2789 0.2785 0.2156
0.8464 0.8318 0.8570 0.8459 0.8571 0.8569 0.8466 0.8461 0.8526 0.8560 0.8415 0.8320 0.8355 0.8387 0.6653 0.8550 0.8536 0.8416 0.7481 0.6420 0.7881 0.8475 0.7861 0.5242 0.8565 0.2335 0.8554 0.3182 0.3753 0.4960 0.4662 0.7875 0.8466 0.2302 0.8328 0.8452 0.3431 0.2978 0.8453 0.8457 0.8387 0.7674 0.7094 0.8203 0.4748 0.7843 0.8390 0.8272 0.4556 0.1806 0.8538 0.8479 0.8095 0.5657 0.7416 0.8435 0.8504 0.5299 0.2423 0.1454 0.6996 0.5442 0.7409 0.2060 0.6647 0.0805 0.8568 0.7904 0.5622 0.5845 0.3628 0.7917 0.8373 0.3344 0.8062 0.5471 0.2642 0.8451 0.4402 0.0467 0.8516 0.2584 0.6347 0.4549 0.3301 0.3884 0.3354 0.5169 0.2301 0.2369 0.8510 0.3417 0.7938 0.6083 0.4024 0.8316 0.8492 0.3869 0.6319 0.2587 0.7062 0.8549 0.8408 0.1984 0.8309 0.7063 0.6295 0.7556 0.6164 0.7128 0.8518 0.7447 0.8527 0.8448 0.7185 0.8515 0.8390 0.7734 0.8403 0.8565 0.8502 0.8568 0.6667 0.8138 0.7014 0.8537 0.6341 0.8477 0.4771 0.8382 0.7399 0.7711 0.5153 0.7520 0.8534 0.7009 0.8567 0.8569 0.8431 0.8093 0.8458 0.8570 0.8562 0.8206 0.8454 0.7521 0.8527 0.8196 0.6255 0.3988 0.8518 0.8466 0.8485 0.6753 0.4626 0.3498 0.6631 0.4380 0.4181 0.0827 0.1259 0.2055 0.3359 0.2007 0.8565 0.0908 0.8538 0.6514 0.8567 0.5932 0.4710 0.7594 0.8474 0.7682 0.8273 0.7469 0.8410 0.8569 0.7810 0.6813 0.4724 0.8460 0.2410 0.1856 0.3981 0.4185 0.4361 0.4356 0.3547
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
6 6 6 7 1 6 7 1 6 6 7 6 8 6 6 1 6 8 7 6 6 7 6 6 6 6 6 6 6 6 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
12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 14.00307 1.00783 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 1.00783 12.00000 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 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
9539.8596 24549.6258 26166.2299
0.99996 0.00519 -0.00676 -0.00511 0.99991 0.01211 0.00683 -0.01208 0.99990
1
0.00908 0.00353 0.00331
0.18918 0.07351 0.06897
12.10 24.61 28.16 39.45 47.24 60.15 63.97 83.27 87.39 101.37 107.61 143.65 172.60 203.68 211.80 220.23 235.08 266.25 279.28 323.81 337.12 353.21 368.27 393.66 434.59 450.86 456.93 507.34 512.09 522.39 604.12 651.43 652.82 657.74 660.93 702.29 735.24 739.34 763.37 777.10 808.56 841.73 874.91 919.35 923.49 951.48 976.19 980.15 997.11 1000.02 1003.77 1026.06 1070.96 1076.37 1094.89 1111.11 1122.49 1126.85 1169.24 1193.05 1223.38 1252.49 1298.76 1312.01 1326.88 1359.61 1377.11 1381.97 1390.31 1413.90 1432.10 1481.30 1492.74 1501.65 1507.05 1548.61 1553.59 1566.14 1567.45 1571.71 1585.51 1587.46 1590.40 1594.14 1618.70 1623.82 1625.74 1626.35 1633.61 1646.13 1658.15 1682.64 1695.62 1705.33 1710.57 1724.92 1731.64 1744.92 1748.27 1759.51 1761.17 1829.55 1856.13 1867.70 1879.78 1882.41 1890.80 1908.72 1923.94 1941.37 1950.43 1960.66 1996.67 2006.83 2021.19 2033.16 2048.74 2053.86 2060.59 2075.69 2093.77 2136.89 2141.54 2162.42 2176.71 2183.18 2201.43 2225.89 2229.18 2242.75 2254.38 2266.84 2267.99 2299.79 2322.18 2327.21 2330.36 2333.90 2342.86 2349.58 2357.66 2370.22 2390.87 2402.82 2405.68 2414.81 2415.00 2418.02 2485.91 2528.97 2564.31 2566.65 2600.55 2607.15 2674.15 2727.44 2750.61 4478.23 4509.02 4634.33 4639.35 4651.53 4655.57 4655.63 4696.85 4711.07 4711.69 4722.74 4724.93 4730.69 4765.29 4773.47 4776.41 4785.44 4819.99 4821.31 4835.11 4839.23 4851.18 4854.03 4862.06 4863.90 4877.66 4880.74 5023.72 5131.34 5537.26 5568.98 5586.71
0.597905
0.626181
0.627125
0.533416
-1424.456027
-1424.427751
-1424.426807
-1424.520516
3.143015D-04
MUNgauss
RevisionA2.0
retrievium
18-Dec-2020
DUDE Cc1c[nH+]c([nH]1)CCNC(=O)C[C@H]2C(=O)NCCN2CC(c3ccccc3)c4ccccc4 C32540552
RHF
6-31G(d)
(6D,10F)
C1
446.255601
|X|Y|Z|
48.262421 56.832344 106.153746
66.279618
30
|36.858105|
|12.752115|36.858105|
|7.347299|14.213336|36.858105|
|5.185889|8.677727|13.777446|53.358707|
|4.107414|5.985484|8.802973|25.560707|0.500000|
|5.221786|8.542087|8.643215|19.800510|0.260045|36.858105|
|7.533545|13.705206|8.780856|12.231788|0.171483|14.366575|53.358707|
|6.794391|8.952870|6.080923|8.423073|0.132159|9.244458|25.995714|0.500000|
|3.792713|5.172276|5.198243|10.308482|0.191310|12.707568|10.301925|0.189324|36.858105|
|3.113499|4.040526|4.334586|8.370021|0.181478|7.402001|6.938039|0.128585|12.242284|36.858105|
|2.671411|3.363956|3.725520|6.946515|0.165192|5.420111|5.402192|0.100540|7.579743|13.206167|53.358707|
|2.658346|3.357514|3.920002|7.329841|0.193453|5.063283|5.100014|0.092304|5.945092|7.788942|19.286397|36.858105|
|2.974689|3.862707|4.836690|9.471368|0.297127|5.687562|5.624670|0.097842|5.762845|6.868638|11.593467|15.682921|73.516695|
|2.243282|2.715817|3.094831|5.301200|0.130752|3.702287|4.022253|0.074863|4.234878|5.027375|10.699302|12.600199|14.159613|36.858105|
|2.217641|2.651649|3.033279|5.001938|0.120962|3.416906|3.827564|0.071145|3.690583|3.925215|7.132365|7.420257|11.297408|12.336794|36.858105|
|2.000030|2.342626|2.611812|4.195386|0.097753|2.951005|3.393541|0.064280|3.234149|3.413161|6.061769|5.587056|8.410898|8.970921|17.394782|0.500000|
|2.517780|3.056213|3.467859|5.785818|0.135794|4.023371|4.473011|0.082692|4.308287|4.155449|7.081577|6.763278|10.977458|7.638787|12.443654|0.252992|36.858105|
|2.640338|3.240105|3.555693|6.104556|0.137819|4.576729|4.982021|0.093404|5.313690|4.876347|8.315311|6.996568|10.508793|6.984658|8.014756|0.190554|15.716479|73.516695|
|2.567029|3.058857|3.483713|5.471340|0.124260|3.694772|4.300493|0.079286|3.683351|3.419565|5.370470|4.876118|8.834589|5.168258|7.752591|0.180113|14.268563|15.166721|53.358707|
|2.384950|2.777582|3.218676|4.827315|0.110515|3.142554|3.753246|0.069078|3.034130|2.913109|4.501829|4.119801|7.840943|4.450980|6.551106|0.155642|7.698976|9.468311|17.854498|36.858105|
|2.087551|2.413904|2.781130|4.225863|0.098605|2.781293|3.298599|0.061284|2.771285|2.799305|4.482429|4.186389|7.669975|5.010146|7.963439|0.196251|6.781904|8.426602|10.701687|12.589820|36.858105|
|2.156667|2.546545|2.975745|4.718518|0.114905|3.082722|3.538268|0.065243|3.142464|3.326538|5.615450|5.700726|10.226888|7.539392|13.115608|0.251896|7.688845|9.491197|9.386725|7.836670|13.109804|53.358707|
|1.904367|2.208180|2.545383|3.956000|0.094692|2.619286|3.058432|0.057046|2.691332|2.944950|4.926535|4.722846|8.279608|6.329014|7.749843|0.192280|4.993369|7.054290|6.160501|5.095121|7.850157|17.688311|36.858105|
|1.939195|2.247939|2.631797|4.046820|0.097920|2.616811|3.064434|0.056733|2.627397|2.935521|4.750456|4.505172|8.479169|5.252058|5.397383|0.129382|3.999564|5.975110|5.047684|4.162310|5.447993|10.421411|12.359873|36.858105|
|1.714255|1.953655|2.235855|3.387316|0.079655|2.246709|2.675057|0.050212|2.284195|2.583104|4.110327|3.638917|6.574448|4.195578|4.049184|0.104400|3.133194|4.904257|3.947712|3.156867|3.947380|6.751605|7.435790|12.480078|36.858105|
|1.701629|1.931713|2.206235|3.318246|0.077480|2.201617|2.636032|0.049525|2.225784|2.554882|3.955771|3.389279|6.217414|3.652520|3.358403|0.086023|2.731359|4.407807|3.443632|2.696049|3.175247|5.276445|5.010372|7.585756|13.669457|36.858105|
|1.529645|1.712400|1.920994|2.854052|0.065226|1.928450|2.342622|0.044494|1.961426|2.238971|3.408877|2.805612|5.045851|3.011427|2.775329|0.073195|2.314734|3.804440|2.934986|2.274797|2.634873|4.203272|3.854447|5.015299|7.877051|13.784229|36.858105|
|1.404992|1.561656|1.733273|2.566022|0.058095|1.754381|2.144860|0.041029|1.798163|2.026189|3.100828|2.528571|4.460117|2.793381|2.633684|0.071472|2.191528|3.598767|2.790706|2.167154|2.541566|3.961396|3.688122|4.403008|6.800920|7.936855|13.729407|36.858105|
|1.410876|1.571770|1.745881|2.595068|0.058938|1.775318|2.163812|0.041381|1.826958|2.038727|3.171249|2.624940|4.582123|3.012242|2.926091|0.080913|2.380281|3.849533|3.035276|2.382297|2.884860|4.477550|4.391164|4.961043|7.880552|6.905798|7.969642|13.785931|36.858105|
|1.543337|1.737355|1.953145|2.931534|0.067570|1.982870|2.390134|0.045362|2.036133|2.270096|3.599679|3.086755|5.411201|3.657231|3.639670|0.099462|2.843210|4.481560|3.611743|2.882896|3.647574|5.859433|6.412965|7.417506|13.710612|7.984446|6.894152|7.925706|13.716221|36.858105|
|1.989992|2.281534|2.704068|4.001758|0.095462|2.527970|3.021567|0.055619|2.443739|2.633302|4.059326|3.742399|7.476494|4.020179|4.380114|0.105588|3.608925|5.382162|4.901955|4.330446|5.383577|8.563885|7.533385|12.468735|7.484927|5.850411|4.226531|3.728765|4.061413|5.443128|36.858105|
|2.279120|2.641090|3.236695|4.711673|0.113807|2.856663|3.413138|0.061790|2.660437|2.816734|4.212964|3.899823|8.380608|3.868563|4.177307|0.097575|3.707416|5.573839|5.171578|4.571398|5.028647|7.721108|5.571283|7.538333|5.148162|4.625849|3.512527|3.054762|3.188950|3.957634|13.705047|36.858105|
|2.262138|2.553541|3.100414|4.275555|0.098753|2.604587|3.214073|0.058441|2.375684|2.444926|3.541352|3.134770|6.608339|3.070128|3.344877|0.080890|3.141575|4.822896|4.567947|4.096880|4.215938|5.823773|4.128810|4.998025|3.922563|3.662988|2.973568|2.643944|2.734367|3.244725|7.884825|13.735627|36.858105|
|1.967292|2.170476|2.547918|3.494078|0.078866|2.199976|2.756182|0.050928|2.041945|2.097041|3.044993|2.635569|5.319524|2.663273|2.927669|0.073345|2.729179|4.215530|3.991222|3.608504|3.833959|5.051495|3.758155|4.403977|3.708306|3.425860|2.880282|2.633308|2.753301|3.220606|6.807967|7.928962|13.762864|36.858105|
|1.772477|1.957487|2.262987|3.173257|0.071926|2.038555|2.537059|0.047296|1.938266|2.017099|2.983961|2.584285|5.063361|2.709951|2.994234|0.076546|2.688750|4.129518|3.863961|3.489212|3.987880|5.268364|4.219228|4.979718|4.352066|3.844520|3.236582|3.029212|3.258134|3.883925|7.887209|6.896784|7.965948|13.743265|36.858105|
|1.780834|1.996322|2.314701|3.340079|0.077164|2.152898|2.631761|0.049022|2.083815|2.211165|3.353297|2.964812|5.740253|3.211181|3.544853|0.090144|3.016840|4.570355|4.206622|3.765429|4.647877|6.541235|5.790569|7.467242|6.253726|5.009472|3.971609|3.698535|4.122220|5.328249|13.686242|7.975610|6.893876|7.926805|13.755396|36.858105|
|17.566645|8.908910|5.805940|6.121531|0.101647|4.710347|9.082877|0.182676|3.594040|2.897472|3.440109|2.508124|4.893196|2.153517|2.157235|0.054565|2.484912|4.666812|3.486762|2.357997|2.043983|2.834735|1.830930|1.837398|1.626148|1.600848|1.444426|1.337796|1.351268|1.477560|1.881110|2.130120|2.118104|1.864522|1.690847|1.697073|0.500000|
|17.566868|8.909031|5.810644|6.126744|0.101634|4.712395|9.087454|0.182584|3.588984|3.014266|3.467448|2.486646|4.876036|2.102543|2.046418|0.051638|2.283603|4.281849|3.119033|2.133692|1.904297|2.699266|1.777040|1.819302|1.629724|1.632514|1.479348|1.358041|1.355385|1.471070|1.852361|2.098373|2.074078|1.818862|1.651697|1.664134|0.300660|0.500000|
|17.618110|8.987880|6.899147|6.384245|0.107470|4.383927|7.617367|0.138221|3.283633|2.806162|3.361583|2.510159|5.055294|2.146271|2.144213|0.053682|2.405860|4.386354|3.390686|2.373641|2.077228|2.895712|1.888114|1.940362|1.714516|1.705223|1.532096|1.404863|1.408855|1.540867|2.025554|2.346373|2.377340|2.066117|1.837452|1.823330|0.301632|0.301679|0.500000|
|6.233011|8.692857|17.847648|12.079352|0.205254|5.939062|8.043861|0.127018|4.130039|3.680982|4.512429|3.604536|8.034283|2.938552|2.934884|0.070183|3.275229|5.749255|4.598469|3.270368|2.829289|4.070109|2.578962|2.716808|2.296448|2.271973|1.969406|1.769049|1.778856|1.993894|2.882675|3.563731|3.522317|2.839012|2.457933|2.472368|0.139674|0.139872|0.187187|0.500000|
|3.731158|4.810371|4.461885|7.790543|0.141112|9.093760|9.921053|0.212389|17.582552|8.743216|7.876168|4.550267|7.757087|3.511076|3.106882|0.078032|3.565106|7.717147|4.261885|2.624822|2.413223|3.650294|2.348573|2.295385|2.038542|2.001017|1.792147|1.654272|1.673951|1.841391|2.147310|2.315257|2.101766|1.834347|1.746758|1.863619|0.099870|0.101316|0.088017|0.100000|0.500000|
|3.472394|4.575167|4.665878|8.851108|0.173763|9.062953|8.447728|0.159157|17.557811|8.774427|10.252061|6.244351|10.181731|4.656377|4.196441|0.102414|5.257207|12.754241|5.916610|3.390687|3.045759|4.660360|2.851521|2.692882|2.314315|2.209120|1.941945|1.799839|1.853593|2.082936|2.491690|2.683580|2.389063|2.065818|1.973702|2.130019|0.094440|0.089366|0.084823|0.106362|0.302731|0.500000|
|3.248749|4.259382|4.747205|9.201967|0.204716|7.275779|6.955032|0.124582|8.691872|17.633079|12.562467|7.103959|12.918894|4.609346|3.655154|0.087372|3.756285|7.369476|4.353557|2.826677|2.731442|4.434387|2.934525|3.043559|2.683664|2.715190|2.363717|2.100584|2.084559|2.315434|2.762029|3.009216|2.605972|2.206734|2.102718|2.298286|0.081661|0.088034|0.082327|0.113048|0.187491|0.177574|0.500000|
|2.827720|3.511625|3.610428|6.394148|0.133430|5.695483|5.998915|0.117779|8.832192|17.635246|12.706137|5.799229|8.963996|4.275619|3.375294|0.084600|3.505993|7.290490|3.992926|2.532370|2.464168|3.922152|2.624092|2.612769|2.368423|2.366065|2.117690|1.931359|1.931513|2.115590|2.339746|2.460761|2.163481|1.888132|1.830901|2.000774|0.073787|0.077826|0.070683|0.086678|0.232294|0.189959|0.304654|0.500000|
|2.421213|2.964458|3.189113|5.643339|0.128442|4.513695|4.758986|0.091430|6.360305|9.111455|26.067415|9.493743|10.934220|7.550957|5.084920|0.127605|5.001570|10.849548|5.107234|3.116715|3.143870|5.263937|3.451969|3.223918|2.855882|2.721408|2.388770|2.214318|2.283371|2.570092|2.734583|2.771153|2.356831|2.066654|2.050212|2.305362|0.064626|0.064493|0.062172|0.079574|0.147842|0.189014|0.182202|0.231332|0.500000|
|2.086811|2.491245|2.847350|4.744548|0.116608|3.258842|3.620639|0.067574|3.617001|4.397522|8.636363|9.069496|12.258810|17.618994|8.761023|0.199787|5.569733|8.925568|5.783978|3.964964|4.695560|9.816369|7.395124|6.488048|5.282197|4.512112|3.610882|3.305520|3.573049|4.443261|4.484181|4.107765|3.176849|2.774029|2.880265|3.518236|0.055272|0.054765|0.056019|0.076569|0.085416|0.105680|0.118181|0.107184|0.167486|0.500000|
|2.108126|2.518481|2.783495|4.695070|0.110628|3.437066|3.798118|0.072234|4.113435|4.876441|10.464295|8.933438|10.440878|17.624663|8.882099|0.235975|6.574070|12.074583|6.177321|3.824207|4.221160|7.689952|5.056052|4.205222|3.617929|3.208720|2.752625|2.610089|2.814294|3.309754|3.322249|3.178369|2.618534|2.324995|2.378211|2.772864|0.056742|0.055355|0.055592|0.072619|0.097656|0.127856|0.118615|0.121439|0.247687|0.304750|0.500000|
|2.749722|3.261087|3.626800|5.571872|0.120777|3.854527|4.594450|0.085171|3.774517|3.332461|5.012128|4.301620|7.846791|4.305827|5.695242|0.140004|9.665390|14.096754|25.999930|8.972712|5.697454|6.922145|3.663498|3.137265|2.532322|2.257961|1.952379|1.857360|1.998633|2.332080|3.098620|3.326064|3.042270|2.676548|2.554051|2.713864|0.077612|0.067411|0.073577|0.096251|0.090260|0.125774|0.085970|0.079936|0.097711|0.099748|0.109223|0.500000|
|2.245326|2.548869|2.879744|4.183716|0.092640|2.782072|3.421069|0.063852|2.681432|2.542444|3.846180|3.367650|6.301612|3.620368|4.992463|0.128959|5.817329|7.902257|12.523268|17.595616|8.886819|7.705162|4.183651|3.488081|2.771600|2.391592|2.060174|1.987819|2.187333|2.599206|3.690936|3.842599|3.642835|3.359769|3.259987|3.397996|0.062489|0.055844|0.062389|0.081554|0.065875|0.082946|0.068415|0.062520|0.075170|0.091174|0.090056|0.220070|0.500000|
|2.600057|3.050482|3.654558|5.364583|0.123969|3.341073|4.001615|0.072404|3.096521|2.964608|4.462386|4.107648|8.348605|4.161647|5.551173|0.127569|6.313608|8.400682|12.395407|17.569008|8.917851|9.412585|4.771629|4.261366|3.185742|2.774079|2.318461|2.171813|2.349808|2.830908|4.731024|5.459886|5.007284|4.177518|3.827580|4.016029|0.070550|0.063949|0.072903|0.106380|0.073933|0.093749|0.081816|0.070875|0.083683|0.105412|0.097628|0.205853|0.300805|0.500000|
|1.915481|2.187180|2.460128|3.720627|0.084978|2.521702|3.023827|0.057007|2.565519|2.585896|4.150686|3.727610|6.524471|4.612073|7.203394|0.212916|6.170275|8.022950|9.351700|8.874189|17.417436|12.250060|6.770868|4.588396|3.594507|2.897743|2.470916|2.442216|2.813527|3.502529|4.352190|3.961524|3.440920|3.254506|3.462568|3.989459|0.052572|0.048867|0.052667|0.068713|0.063023|0.078993|0.069104|0.064362|0.083226|0.119721|0.114498|0.145595|0.220190|0.174483|0.500000|
|1.992246|2.272412|2.624630|3.885716|0.089964|2.531716|3.050806|0.056722|2.480036|2.518980|3.939404|3.603768|6.781992|4.148758|5.735952|0.145183|4.972248|6.716572|7.759136|8.988252|17.640492|12.516361|7.455912|5.713894|4.145518|3.300268|2.731946|2.640798|3.013952|3.840999|6.354514|5.690523|4.897881|4.644322|4.995582|5.833937|0.053954|0.050616|0.055746|0.075730|0.060630|0.074082|0.069542|0.062137|0.076328|0.113705|0.098314|0.126311|0.209919|0.222783|0.301108|0.500000|
|1.814834|2.100451|2.382644|3.738979|0.088622|2.539424|2.958196|0.055712|2.685894|3.000913|5.160304|4.813750|7.853852|7.086150|7.686853|0.212664|4.769527|7.044900|5.571303|4.273342|6.006787|12.297023|17.564908|8.814541|7.086589|4.917535|3.926157|3.854456|4.667348|6.690211|5.505260|4.359232|3.384403|3.119006|3.466727|4.534556|0.048590|0.047420|0.049566|0.066023|0.065573|0.079226|0.081835|0.075430|0.103469|0.250712|0.165192|0.093959|0.100451|0.109328|0.160696|0.151527|0.500000|
|1.768052|2.017325|2.298515|3.485606|0.081445|2.325868|2.771383|0.052080|2.369770|2.537567|4.120011|3.761441|6.647864|4.786022|5.990533|0.163740|4.303177|6.157508|5.644229|4.906627|7.931718|12.409495|17.580615|8.794272|6.555996|4.463124|3.606868|3.603226|4.464446|6.528749|6.956236|5.011754|3.975297|3.840068|4.536450|6.294215|0.047529|0.045841|0.048965|0.065153|0.058323|0.069848|0.070089|0.063704|0.081381|0.146997|0.114027|0.094816|0.117893|0.125200|0.207381|0.237017|0.306280|0.500000|
|2.109429|2.489641|2.958144|4.675609|0.116725|2.981794|3.416974|0.062657|2.999928|3.454275|5.673553|5.629143|10.972023|6.182597|5.702867|0.129514|4.268275|6.500520|5.194267|4.078347|4.954257|9.957345|9.007095|17.573953|9.017216|7.286052|4.803993|4.023229|4.253459|5.709826|9.041680|7.463525|4.843449|4.019092|4.219834|5.634117|0.055004|0.055031|0.058294|0.084177|0.071656|0.084275|0.101388|0.083837|0.103455|0.220731|0.130757|0.090262|0.093396|0.118346|0.115242|0.135953|0.209738|0.175335|0.500000|
|1.838422|2.101775|2.430362|3.660237|0.086261|2.391896|2.850116|0.053127|2.386830|2.764459|4.211475|3.625127|6.889404|3.703438|3.344172|0.083473|2.781216|4.518780|3.508185|2.729255|3.120524|5.215297|4.625713|7.104715|8.910082|17.696468|8.949314|5.649764|4.967417|5.664021|5.930550|5.124369|3.987962|3.571673|3.815319|4.774815|0.047595|0.049028|0.051296|0.069957|0.059248|0.064906|0.083577|0.070440|0.078676|0.125022|0.088954|0.064262|0.066732|0.079631|0.077641|0.089503|0.122775|0.111739|0.218645|0.500000|
|1.505721|1.676854|1.872148|2.761188|0.062557|1.871596|2.288933|0.043577|1.895990|2.168655|3.235936|2.610445|4.725823|2.719042|2.483457|0.065307|2.121338|3.533274|2.697762|2.072969|2.344022|3.692943|3.239566|4.103183|5.622830|8.937330|17.715627|8.905023|5.657938|4.962871|3.631303|3.180068|2.760292|2.662475|2.910864|3.417900|0.039351|0.040706|0.041941|0.053344|0.048452|0.051613|0.064223|0.057442|0.062800|0.088712|0.069662|0.050389|0.052423|0.059098|0.061055|0.067189|0.091234|0.084167|0.113911|0.216385|0.500000|
|1.310938|1.445884|1.590475|2.338228|0.052386|1.611566|1.986705|0.038216|1.653210|1.853703|2.801716|2.242114|3.943160|2.446948|2.308991|0.063176|1.959277|3.252655|2.505896|1.933099|2.230118|3.410849|3.067598|3.526861|4.914851|5.643835|8.895352|17.722312|8.915249|5.637339|3.098536|2.623498|2.328145|2.336790|2.653514|3.118486|0.034735|0.035355|0.036410|0.045010|0.042620|0.045853|0.053281|0.049569|0.055933|0.078767|0.064534|0.046770|0.049753|0.053754|0.060078|0.064138|0.089200|0.084086|0.091457|0.124227|0.214347|0.500000|
|1.319277|1.460016|1.607636|2.377255|0.053487|1.640454|2.013393|0.038722|1.693284|1.870518|2.895177|2.364200|4.094968|2.720845|2.683946|0.075829|2.213832|3.599145|2.841117|2.223850|2.678963|4.038976|3.843581|4.052014|5.627196|4.968908|5.655889|8.924309|17.715536|8.922315|3.449222|2.777642|2.439960|2.490208|2.939765|3.593487|0.035279|0.035241|0.036565|0.045376|0.043398|0.047946|0.052669|0.049566|0.058552|0.087449|0.072026|0.052275|0.057519|0.060327|0.074206|0.077572|0.114513|0.112211|0.097783|0.107767|0.124201|0.214729|0.500000|
|1.524260|1.713027|1.918269|2.876907|0.066045|1.955010|2.361098|0.044912|2.013131|2.211125|3.526592|3.033469|5.264381|3.699850|3.878657|0.109523|2.993496|4.650925|3.833448|3.096118|4.066492|6.331281|7.177930|6.804503|8.873902|5.651196|4.963770|5.661305|8.974720|17.721999|5.197160|3.798651|3.159409|3.176062|3.868476|5.267085|0.040806|0.040190|0.042222|0.054257|0.050591|0.057949|0.061795|0.057156|0.070684|0.121263|0.093896|0.068184|0.078147|0.082488|0.111986|0.119458|0.209850|0.231417|0.143088|0.124012|0.107705|0.124500|0.217682|0.500000|
|2.541684|3.031079|3.837939|5.771278|0.146350|3.373701|3.926570|0.069939|3.101475|3.319046|4.958130|4.745691|11.052325|4.421281|4.589106|0.103092|4.135534|6.269029|5.597013|4.676539|4.895928|8.063452|5.404304|7.045373|4.804975|4.468419|3.390594|2.911127|2.995619|3.667671|8.935950|17.714208|8.913121|5.643636|4.964108|5.664246|0.065251|0.064741|0.072133|0.117115|0.073488|0.086034|0.100264|0.078673|0.088001|0.128428|0.098195|0.100049|0.106024|0.157085|0.107082|0.141433|0.121724|0.127147|0.230814|0.143134|0.086545|0.069851|0.072570|0.097197|0.500000|
|2.499669|2.809727|3.467676|4.603449|0.104437|2.751786|3.442899|0.062091|2.441619|2.469651|3.487798|3.038100|6.514842|2.875560|3.092121|0.074696|3.022922|4.729755|4.436991|3.867528|3.735874|5.128293|3.508047|4.084714|3.304437|3.175219|2.639428|2.347831|2.396493|2.778671|5.624370|8.913818|17.702051|8.921074|5.655524|4.961688|0.064432|0.063127|0.074229|0.113785|0.060099|0.067589|0.073713|0.060518|0.064052|0.081049|0.068745|0.084219|0.096658|0.134294|0.085959|0.115348|0.082379|0.092845|0.115128|0.097353|0.069433|0.058255|0.059984|0.075189|0.215192|0.500000|
|1.916520|2.077835|2.409438|3.233632|0.071545|2.052056|2.613514|0.048532|1.892362|1.921240|2.750201|2.335109|4.678082|2.338030|2.556068|0.064835|2.439963|3.825996|3.599241|3.203478|3.287810|4.254406|3.119508|3.527268|3.082616|2.909787|2.526214|2.335469|2.420375|2.753243|4.918246|5.638169|8.904154|17.718392|8.902567|5.639415|0.050610|0.049256|0.056441|0.075030|0.047662|0.053057|0.056072|0.048381|0.052098|0.066921|0.057567|0.068409|0.085286|0.102279|0.079521|0.107932|0.073940|0.088978|0.091348|0.084147|0.065941|0.058587|0.061756|0.075752|0.124051|0.214697|0.500000|
|1.624505|1.772345|2.017544|2.810168|0.062831|1.831595|2.302324|0.043271|1.750828|1.814532|2.670769|2.271896|4.375273|2.394206|2.635143|0.068856|2.388446|3.712364|3.435764|3.056992|3.462676|4.487503|3.608841|4.068171|3.784594|3.392121|2.986871|2.878747|3.106449|3.572299|5.628027|4.964311|5.656122|8.911534|17.716313|8.931987|0.043283|0.042239|0.046789|0.060492|0.044246|0.049569|0.052259|0.046204|0.051484|0.070413|0.059444|0.063834|0.081581|0.090939|0.086761|0.118353|0.085180|0.110402|0.096840|0.091707|0.075199|0.071327|0.079755|0.100097|0.107712|0.124215|0.214586|0.500000|
|1.635147|1.822944|2.081983|3.019234|0.069195|1.982250|2.429137|0.045641|1.949040|2.079795|3.176969|2.768262|5.197200|3.078326|3.372942|0.088620|2.823214|4.315640|3.879079|3.393039|4.287428|6.036800|5.733532|6.910351|6.785755|5.150431|4.252827|4.183148|4.932155|6.525235|8.895597|5.656849|4.963272|5.651137|8.953678|17.718732|0.043500|0.042701|0.046239|0.060956|0.048781|0.055513|0.059536|0.052864|0.061560|0.094921|0.075281|0.069686|0.086505|0.096678|0.107704|0.145506|0.130253|0.186270|0.141002|0.127078|0.098853|0.096871|0.119935|0.184306|0.124281|0.107680|0.124294|0.216707|0.500000|
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