Version2.0
2020-07-17T05:17:20Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
09-Jun-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccnc(Cl)c1)c2)o3)C4CCCCC4 689799 CHEMBL1223354
RHF
6-31G(d)
(6D,7F)
CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccnc(Cl)c1)c2)o3)C4CCCCC4
C01[X(C27H29Cl1N4O4)]
189
C1
602
CNC(=O)[C@@H](C1CCCCC1)NC(=O)c1ccc(o1)c1cccc(c1)CNC(=O)c1ccnc(c1)Cl
CNC(=O)[C@@H](C1CCCCC1)NC(=O)c1ccc(o1)c1cccc(c1)CNC(=O)c1ccnc(c1)Cl
CNC(=O)[C@H](NC(=O)c1oc(cc1)c2cccc(CNC(=O)c3ccnc(Cl)c3)c2)C4CCCCC4
InChIKey=YBMWZGDSDMFQPD-XMMPIXPASA-N
InChI=1S/C27H29ClN4O4/c1-29-27(35)24(18-7-3-2-4-8-18)32-26(34)22-11-10-21(36-22)19-9-5-6-17(14-19)16-31-25(33)20-12-13-30-23(28)15-20/h5-6,9-15,18,24H,2-4,7-8,16H2,1H3,(H,29,35)(H,31,33)(H,32,34)/t24-/m1/s1
InChI=1/C27H29ClN4O4/c1-29-27(35)24(18-7-3-2-4-8-18)32-26(34)22-11-10-21(36-22)19-9-5-6-17(14-19)16-31-25(33)20-12-13-30-23(28)15-20/h5-6,9-15,18,24H,2-4,7-8,16H2,1H3,(H,29,35)(H,31,33)(H,32,34)/t24-/m1/s1/f/h29,31-32H
CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccnc(Cl)c1)c2)o3)C4CCCCC4
C01[X(C27H29Cl1N4O4)]
189
C01
602
CNC(=O)[C@@H](C1CCCCC1)NC(=O)c1ccc(o1)c1cccc(c1)CNC(=O)c1ccnc(c1)Cl
CNC(=O)[C@@H](C1CCCCC1)NC(=O)C1=[CH][CH]=C(O1)[C]1[CH][CH][CH][C]([CH]1)CNC(=O)[C]1[CH][CH][N][C]([CH]1)Cl
CNC(=O)[C@H](NC(=O)c1oc(cc1)[C]2[CH][CH][CH][C]([CH]2)CNC(=O)[C]3[CH][CH][N][C](Cl)[CH]3)C4CCCCC4
InChIKey=YBMWZGDSDMFQPD-XMMPIXPASA-N
InChI=1S/C27H29ClN4O4/c1-29-27(35)24(18-7-3-2-4-8-18)32-26(34)22-11-10-21(36-22)19-9-5-6-17(14-19)16-31-25(33)20-12-13-30-23(28)15-20/h5-6,9-15,18,24H,2-4,7-8,16H2,1H3,(H,29,35)(H,31,33)(H,32,34)/t24-/m1/s1
InChI=1/C27H29ClN4O4/c1-29-27(35)24(18-7-3-2-4-8-18)32-26(34)22-11-10-21(36-22)19-9-5-6-17(14-19)16-31-25(33)20-12-13-30-23(28)15-20/h5-6,9-15,18,24H,2-4,7-8,16H2,1H3,(H,29,35)(H,31,33)(H,32,34)/t24-/m1/s1/f/h29,31-32H
4011.0849817642
-2016.1247694
1-A
20700.3857
134
468
602
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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10.43739
-1.1420 1.2483 -0.6125
1.7993
|XX|YY|ZZ|XY|XZ|YZ|
-202.1532 -219.7954 -217.4308 -19.4812 21.1563 -13.4495
|XX|YY|ZZ|XY|XZ|YZ|
10.9732 -6.6689 -4.3043 -19.4812 21.1563 -13.4495
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
5.3369 67.0384 42.0817 -110.3228 -23.0801 -50.3325 56.2306 -3.0855 -6.1301 -37.2710
|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
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12.6302 14.2602 18.2431 23.6751 29.2582 34.7584 44.0339 44.4895 53.3734 68.4827 74.1466 78.4721 88.7258 98.4560 107.6874 110.8638 128.3890 150.9820 174.4731 187.6047 206.4516 208.6947 223.7957 229.1247 237.3863 251.9844 255.3756 269.0587 290.8751 310.5929 323.0795 334.5950 344.8580 348.8130 367.4159 398.0996 406.3912 442.4809 447.1763 458.5533 470.5717 475.3648 476.7092 493.6286 518.0511 520.4376 530.0631 567.9381 585.9008 608.5372 632.9284 645.1757 652.9756 669.0754 683.5955 732.5752 744.6456 751.9330 769.0678 778.9119 810.8580 837.4358 844.6281 852.3990 859.6096 867.7152 879.9857 895.3997 905.6857 919.1854 921.4895 926.2345 957.6095 972.7480 976.9485 1005.3611 1006.5382 1014.6306 1023.6245 1025.4661 1028.6815 1045.1558 1048.1160 1063.7238 1082.3851 1085.8068 1090.6257 1093.4500 1112.8540 1114.6376 1115.6404 1118.1197 1122.5011 1143.9460 1170.7656 1172.8340 1177.7021 1189.6587 1191.1708 1204.1661 1209.8305 1210.6050 1226.1916 1243.5301 1257.6275 1264.2427 1276.1920 1301.1941 1302.5954 1307.2802 1315.4899 1317.5688 1325.1027 1359.0016 1365.4865 1376.6939 1382.4000 1404.4839 1408.7962 1412.1938 1415.9350 1419.2896 1432.7186 1437.8514 1459.7581 1464.6017 1486.6014 1509.1240 1511.9928 1526.2706 1526.5919 1528.1640 1530.6365 1539.8462 1547.0435 1560.5962 1594.4302 1609.1235 1630.8187 1631.2663 1635.5564 1640.5709 1645.7345 1649.0890 1657.3881 1661.1509 1661.5771 1664.4605 1693.6013 1697.2346 1722.1150 1739.1490 1759.7613 1791.7361 1806.9463 1809.2548 1827.9208 1917.0246 1933.9389 1949.3670 3183.1156 3184.8929 3187.8726 3193.6984 3205.6448 3216.7481 3229.0846 3230.8208 3232.2553 3233.8147 3234.5005 3242.6826 3248.9214 3258.5263 3287.7854 3303.4415 3322.9535 3361.2943 3375.1381 3387.7769 3390.4816 3394.7236 3422.3537 3426.1334 3446.2271 3466.7569 3877.7073 3882.3175 3906.5591
6.3803 6.7335 5.4595 5.6258 5.9757 5.4690 5.4349 3.7415 7.5424 1.1394 4.0001 5.5725 5.1732 5.6851 4.8663 4.5633 5.3766 3.1167 4.7395 5.6449 5.3663 4.2392 7.4556 4.2043 5.8358 3.6878 2.6774 3.2748 5.0250 5.2862 5.7773 3.5044 4.6896 6.5733 2.4679 5.5032 5.3918 1.2944 5.2729 2.8702 4.7105 3.3214 3.5996 2.5557 1.7215 1.6203 3.1559 4.6559 4.9260 3.1059 1.6621 5.7533 2.4564 4.2996 3.4118 7.1127 5.4926 6.2166 3.9565 2.3047 5.4582 6.7746 4.0002 3.2118 3.4788 1.5191 3.9717 1.5668 2.8810 3.3396 4.1793 1.5433 1.8472 1.9951 1.4941 4.6605 1.4571 1.4378 2.5864 1.4674 1.4465 2.5689 1.4862 3.3406 3.2685 3.3924 7.0633 3.3425 1.5635 1.5648 1.5983 1.3882 3.3591 1.6964 2.1919 4.8853 1.2104 2.7348 3.4958 1.9660 2.1279 1.8088 3.0373 2.5214 2.6646 1.2713 2.2940 2.4278 2.6999 1.6787 1.9182 1.6564 1.4846 1.6239 1.9714 1.2923 1.4348 2.2213 1.2807 2.0323 2.0728 1.4112 1.4212 1.4043 1.2403 1.3462 1.2633 1.3912 3.4547 1.7116 2.1592 1.5396 1.5656 1.6633 1.5033 1.5762 2.5587 1.1892 1.0507 1.0857 1.0938 1.1028 1.0978 2.1155 1.0857 1.1101 1.5659 1.4477 2.0705 2.2458 3.3752 2.7494 8.0331 5.3038 5.6398 5.6776 6.2424 10.0140 8.8238 10.3912 1.0642 1.0686 1.0658 1.0673 1.0686 1.0949 1.0910 1.0675 1.0948 1.0486 1.0817 1.0979 1.0870 1.1006 1.0993 1.1052 1.1069 1.0884 1.0923 1.0918 1.0973 1.0921 1.0947 1.0958 1.0967 1.1014 1.0791 1.0783 1.0796
0.0006 0.0008 0.0011 0.0019 0.0030 0.0039 0.0062 0.0044 0.0127 0.0031 0.0130 0.0202 0.0240 0.0325 0.0332 0.0330 0.0522 0.0419 0.0850 0.1171 0.1348 0.1088 0.2200 0.1300 0.1938 0.1380 0.1029 0.1397 0.2505 0.3005 0.3553 0.2312 0.3286 0.4712 0.1963 0.5139 0.5247 0.1493 0.6212 0.3556 0.6146 0.4422 0.4820 0.3669 0.2722 0.2586 0.5224 0.8848 0.9963 0.6777 0.3923 1.4110 0.6171 1.1340 0.9394 2.2490 1.7944 2.0709 1.3788 0.8238 2.1144 2.7992 1.6814 1.3749 1.5145 0.6739 1.8121 0.7401 1.3923 1.6624 2.0909 0.7801 0.9980 1.1123 0.8402 2.7754 0.8698 0.8721 1.5967 0.9092 0.9018 1.6534 0.9619 2.2271 2.2561 2.3565 4.9501 2.3546 1.1408 1.1455 1.1721 1.0225 2.4937 1.3080 1.7702 3.9592 0.9891 2.2804 2.9225 1.6796 1.8351 1.5619 2.6907 2.2972 2.4831 1.1972 2.2013 2.4219 2.6991 1.6903 1.9558 1.6942 1.5359 1.7670 2.1657 1.4431 1.6155 2.5816 1.4976 2.3880 2.4485 1.6748 1.7188 1.7106 1.5571 1.7014 1.6449 1.8668 4.6532 2.3491 2.9647 2.1183 2.1611 2.3237 2.1199 2.2618 3.8325 1.8143 1.6465 1.7022 1.7239 1.7488 1.7519 3.3895 1.7572 1.8049 2.5471 2.3631 3.4990 3.8115 5.8975 4.8997 14.6569 10.0320 10.8493 10.9501 12.2890 21.6828 19.4443 23.2650 6.3532 6.3862 6.3814 6.4142 6.4701 6.6750 6.7026 6.5652 6.7391 6.4611 6.6678 6.8017 6.7603 6.8852 7.0012 7.1059 7.2009 7.2452 7.3315 7.3825 7.4317 7.4154 7.5541 7.5789 7.6743 7.7991 9.5599 9.5757 9.7070
0.4871 0.6648 0.0874 0.0517 0.0524 0.8148 0.0726 0.6683 1.7619 1.2162 3.2686 2.6958 5.5329 1.5368 8.1000 6.1501 1.9834 1.1659 3.7247 1.3110 4.2114 7.2294 5.6597 7.9912 6.2034 4.2333 0.7725 5.4703 5.1050 0.2900 7.8073 0.6300 26.5383 9.1888 2.8119 12.7508 4.6022 110.4341 9.4315 0.3650 19.4614 6.2468 16.0298 34.0062 9.7742 62.3821 6.0200 2.1415 16.4180 4.8107 90.8990 4.9060 36.0669 5.0445 6.1261 21.0693 1.9139 7.2005 0.4666 22.4229 10.0569 41.9306 17.8769 13.0704 29.0602 0.9429 10.2454 67.7419 1.3070 9.7982 10.7666 28.4043 12.3813 3.8386 14.0438 7.1312 0.7836 0.9193 13.9550 14.3857 0.8558 4.2605 3.6519 8.4479 10.6503 10.9734 5.7806 9.9445 21.5257 1.2460 10.4064 0.3220 9.3885 1.0544 2.6885 26.6304 0.8042 26.8011 21.9929 2.3304 0.5837 27.9912 2.6886 1.3016 24.6877 1.5450 1.8827 7.0606 41.2480 1.9376 1.6009 5.9245 1.5126 57.0928 8.3869 5.1732 47.2731 124.3053 4.1453 35.6140 112.3319 13.9493 21.9744 55.9064 10.8812 8.5065 0.2237 1.7685 3.8816 45.7640 49.3538 19.2497 7.6774 31.4664 8.5974 23.4788 37.3549 15.8097 10.2589 1.7302 2.1199 3.9219 3.9751 48.6059 8.9778 7.6456 62.0802 12.1115 120.0611 956.3788 317.3104 140.0345 141.1696 7.4883 35.8479 83.0390 43.1011 707.4855 65.0627 322.8092 37.6223 12.5946 30.4385 29.7623 16.3897 24.1129 52.7844 33.4789 67.1891 62.9320 25.8609 90.8199 30.2130 72.3649 11.6104 27.4716 23.5190 3.0990 20.6468 25.6740 25.5550 0.3638 2.9958 4.0721 5.8349 0.0046 35.7916 85.7638 51.1685
2.9237 1.6055 0.2678 0.9572 3.5064 2.3605 4.6477 0.5222 2.7094 0.3993 0.9658 0.3349 0.4012 4.2089 1.9926 1.2668 1.4230 0.1823 1.4077 1.2802 0.9044 0.2046 2.2685 0.2340 1.7811 2.0849 0.6381 1.2326 0.5371 1.0538 1.1644 2.7649 1.4477 2.6520 1.0216 1.4217 2.3587 0.8681 1.9712 0.5941 5.4678 0.8671 1.9187 0.6355 0.6028 0.7547 0.3596 1.0893 1.4183 2.1433 0.8618 0.4564 0.8696 1.3496 3.2474 4.9881 3.9440 2.3495 1.7362 5.3551 0.8610 3.0367 7.2599 12.6631 1.3793 1.5698 1.4985 2.5207 1.9580 8.6609 0.3587 3.9005 2.6875 1.0447 1.6661 11.6057 0.2719 10.9165 1.1252 2.7241 2.4312 1.6152 4.2691 2.8710 14.5344 12.1892 39.2903 34.1436 48.1937 12.6392 44.4108 0.8536 5.4821 8.2731 2.4290 17.6391 0.7082 8.9104 10.7953 9.5728 3.5912 2.4085 10.1225 6.8139 1.6244 2.5356 9.1931 17.8593 15.0833 2.9265 17.7521 5.0021 13.6207 10.6136 4.9940 4.5375 9.1516 44.4231 10.4829 19.5412 20.7087 10.1121 3.7810 13.3169 11.5844 3.0489 3.6656 0.8077 7.7494 2.5339 3.3263 3.7952 4.0706 14.9343 2.7247 6.6246 64.5129 7.0981 23.7312 22.1689 17.9840 2.5102 1.1315 2.7656 10.1605 5.2005 32.5449 15.4352 11.2235 178.1096 530.7111 243.1250 5.7442 69.0669 14.7840 329.6979 302.5013 8.7329 48.2653 13.5946 36.3300 76.0655 26.5248 98.1584 114.3189 62.5938 47.4115 75.0617 161.8375 60.0178 156.1092 92.2516 50.1340 48.9106 56.1387 61.2463 62.1308 57.3058 91.7548 137.6009 173.1056 66.5176 61.3693 111.0613 79.2592 114.1096 24.2852 23.0656 37.1356
0.7424 0.7500 0.7461 0.7408 0.7199 0.7499 0.7257 0.7257 0.7476 0.4765 0.7439 0.4491 0.6487 0.7500 0.7203 0.6460 0.7416 0.7481 0.6526 0.5088 0.7189 0.4918 0.2219 0.7309 0.3509 0.7355 0.4587 0.0207 0.6338 0.7424 0.1528 0.7205 0.6988 0.2676 0.5550 0.5442 0.5685 0.3699 0.5970 0.7391 0.3832 0.5912 0.4833 0.6457 0.6882 0.7427 0.5204 0.1386 0.7500 0.0822 0.3527 0.7379 0.7453 0.7099 0.4190 0.3527 0.2127 0.7310 0.7494 0.6683 0.3908 0.3611 0.2399 0.1502 0.5016 0.7149 0.3620 0.4844 0.1490 0.1834 0.6841 0.3580 0.1334 0.5349 0.5983 0.1473 0.5707 0.7496 0.7489 0.0501 0.6330 0.7500 0.6223 0.7499 0.1585 0.4678 0.0851 0.1629 0.2490 0.6049 0.4443 0.7140 0.1315 0.7401 0.6817 0.2961 0.4815 0.4739 0.7284 0.7275 0.7399 0.5517 0.3928 0.4060 0.5459 0.7500 0.4198 0.3547 0.7300 0.6349 0.6760 0.3596 0.2997 0.7057 0.3939 0.6033 0.6066 0.2972 0.7145 0.7484 0.7100 0.7306 0.4450 0.3183 0.7494 0.2953 0.5465 0.6457 0.6226 0.4954 0.4848 0.7417 0.7499 0.7482 0.6417 0.2218 0.3363 0.7500 0.7416 0.7275 0.7494 0.7236 0.4463 0.5333 0.7191 0.4247 0.3380 0.2975 0.2379 0.2116 0.2947 0.2597 0.7371 0.3448 0.7416 0.3434 0.5778 0.3824 0.2067 0.1835 0.7434 0.2490 0.5175 0.1696 0.2379 0.7353 0.1763 0.0819 0.2736 0.1760 0.1368 0.4261 0.2647 0.3048 0.4594 0.6668 0.7341 0.7027 0.5191 0.3676 0.1438 0.2417 0.2710 0.2111 0.5648 0.2192 0.1626 0.1045 0.2194
0.8521 0.8571 0.8546 0.8511 0.8371 0.8571 0.8410 0.8410 0.8556 0.6455 0.8531 0.6199 0.7869 0.8571 0.8374 0.7849 0.8516 0.8559 0.7898 0.6744 0.8364 0.6593 0.3632 0.8445 0.5195 0.8476 0.6289 0.0406 0.7759 0.8522 0.2651 0.8375 0.8227 0.4223 0.7138 0.7049 0.7249 0.5400 0.7477 0.8500 0.5541 0.7431 0.6516 0.7847 0.8153 0.8524 0.6846 0.2434 0.8571 0.1519 0.5215 0.8492 0.8540 0.8303 0.5906 0.5215 0.3508 0.8446 0.8568 0.8012 0.5620 0.5306 0.3870 0.2612 0.6681 0.8338 0.5316 0.6527 0.2594 0.3100 0.8124 0.5272 0.2354 0.6970 0.7486 0.2568 0.7267 0.8569 0.8564 0.0954 0.7752 0.8571 0.7671 0.8571 0.2736 0.6375 0.1568 0.2802 0.3988 0.7539 0.6152 0.8331 0.2324 0.8506 0.8107 0.4569 0.6501 0.6431 0.8428 0.8423 0.8505 0.7111 0.5641 0.5775 0.7062 0.8571 0.5914 0.5237 0.8439 0.7766 0.8067 0.5289 0.4612 0.8275 0.5652 0.7526 0.7551 0.4582 0.8335 0.8561 0.8304 0.8443 0.6159 0.4829 0.8568 0.4559 0.7068 0.7847 0.7674 0.6626 0.6530 0.8517 0.8571 0.8560 0.7817 0.3630 0.5033 0.8571 0.8516 0.8423 0.8567 0.8396 0.6171 0.6956 0.8366 0.5961 0.5052 0.4586 0.3843 0.3493 0.4552 0.4123 0.8486 0.5128 0.8516 0.5112 0.7324 0.5533 0.3426 0.3101 0.8528 0.3987 0.6821 0.2900 0.3844 0.8475 0.2997 0.1514 0.4297 0.2993 0.2406 0.5976 0.4186 0.4672 0.6296 0.8001 0.8466 0.8254 0.6835 0.5376 0.2514 0.3893 0.4264 0.3486 0.7219 0.3596 0.2797 0.1893 0.3599
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 7 6 8 6 1 7 6 8 6 6 6 6 6 6 6 6 6 6 7 6 8 6 6 6 7 6 17 6 6 8 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
12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 12.00000 34.96885 12.00000 12.00000 15.99491 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
18395.9351 21683.7959 35059.9887
0.99921 -0.03963 -0.00146 0.03961 0.99915 -0.01107 0.00190 0.01101 0.99994
1
0.00471 0.00399 0.00247
0.09811 0.08323 0.05148
18.17 20.52 26.25 34.06 42.10 50.01 63.35 64.01 76.79 98.53 106.68 112.90 127.66 141.66 154.94 159.51 184.72 217.23 251.03 269.92 297.04 300.27 321.99 329.66 341.55 362.55 367.43 387.12 418.50 446.87 464.84 481.41 496.17 501.86 528.63 572.78 584.71 636.63 643.39 659.76 677.05 683.94 685.88 710.22 745.36 748.79 762.64 817.14 842.98 875.55 910.64 928.26 939.49 962.65 983.54 1054.01 1071.38 1081.86 1106.52 1120.68 1166.64 1204.88 1215.23 1226.41 1236.79 1248.45 1266.10 1288.28 1303.08 1322.50 1325.82 1332.64 1377.79 1399.57 1405.61 1446.49 1448.18 1459.83 1472.77 1475.42 1480.04 1503.75 1508.01 1530.46 1557.31 1562.23 1569.17 1573.23 1601.15 1603.71 1605.16 1608.72 1615.03 1645.88 1684.47 1687.45 1694.45 1711.65 1713.83 1732.53 1740.68 1741.79 1764.22 1789.16 1809.45 1818.96 1836.16 1872.13 1874.14 1880.88 1892.70 1895.69 1906.53 1955.30 1964.63 1980.76 1988.97 2020.74 2026.94 2031.83 2037.21 2042.04 2061.36 2068.75 2100.27 2107.24 2138.89 2171.29 2175.42 2195.96 2196.43 2198.69 2202.24 2215.50 2225.85 2245.35 2294.03 2315.17 2346.38 2347.03 2353.20 2360.42 2367.84 2372.67 2384.61 2390.03 2390.64 2394.79 2436.71 2441.94 2477.74 2502.25 2531.90 2577.91 2599.79 2603.11 2629.97 2758.17 2782.51 2804.70 4579.79 4582.35 4586.64 4595.02 4612.21 4628.18 4645.93 4648.43 4650.49 4652.74 4653.72 4665.50 4674.47 4688.29 4730.39 4752.92 4780.99 4836.15 4856.07 4874.26 4878.15 4884.25 4924.00 4929.44 4958.35 4987.89 5579.16 5585.79 5620.67
0.569333
0.601045
0.601989
0.500087
-2015.555436
-2015.523725
-2015.522780
-2015.624683
3.417843D-04
MUNgauss
RevisionA2.0
retrievium
17-Jul-2020
DUDE CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccnc(Cl)c1)c2)o3)C4CCCCC4 689799 CHEMBL1223354
RHF
6-31G(d)
(6D,10F)
C1
508.187733
|X|Y|Z|
103.188220 92.107733 39.608081
72.205454
29
|36.858105|
|13.139800|53.358707|
|7.814611|19.334058|36.858105|
|6.911670|11.611561|15.783593|73.516695|
|4.994834|10.603193|12.441331|14.171954|36.858105|
|4.741842|9.988282|8.866027|10.654411|17.572109|0.500000|
|3.994840|7.270946|8.034235|12.895947|13.195232|0.257197|53.358707|
|3.190373|5.508424|5.245768|8.589753|7.758872|0.201766|19.309449|36.858105|
|2.947719|5.091217|4.505139|7.056964|6.724752|0.202244|11.490401|15.813485|73.516695|
|2.738768|4.442054|4.088800|7.303883|5.080131|0.131501|10.934018|12.872487|14.458332|36.858105|
|2.304309|3.636041|3.183525|5.669879|3.813142|0.102678|7.058393|7.392652|11.286511|14.200115|36.858105|
|2.146503|3.286728|2.852336|5.275232|3.213454|0.085059|5.753726|5.172429|7.806025|8.597431|13.295499|36.858105|
|2.378218|3.618742|3.217617|6.195316|3.505299|0.089898|6.486188|5.338765|7.490772|8.741294|8.555183|14.108571|36.858105|
|2.277261|3.351174|2.928155|5.831929|3.013264|0.076890|5.239448|3.959028|5.776754|5.369920|5.168135|7.346948|12.975361|36.858105|
|1.960614|2.847178|2.423787|4.749388|2.493995|0.064449|4.150355|3.169399|4.843169|4.094561|4.248669|6.045609|7.657430|13.673587|36.858105|
|1.855022|2.638405|2.210177|4.366682|2.216400|0.057374|3.568694|2.649089|4.113589|3.227661|3.263420|4.216157|5.078947|7.932039|13.802057|36.858105|
|1.982300|2.772998|2.316969|4.672983|2.256304|0.058097|3.587826|2.579232|3.980081|3.044708|2.949777|3.611608|4.487534|6.859949|7.934592|13.728663|36.858105|
|2.309188|3.227573|2.740417|5.681820|2.613554|0.066586|4.212264|2.946151|4.441037|3.461272|3.201229|3.825793|5.068809|7.874628|6.834591|7.910367|13.735716|36.858105|
|2.451246|3.314516|2.758672|5.817367|2.524105|0.064440|3.913635|2.655623|4.055853|2.956873|2.688835|3.038090|3.815511|5.006942|4.430460|5.016780|7.561649|12.590612|36.858105|
|2.826583|3.767222|3.171772|6.994434|2.798415|0.069898|4.268831|2.779688|4.210704|2.988804|2.633751|2.870406|3.600184|4.402563|3.776437|4.018825|5.325717|7.751320|13.091536|53.358707|
|2.983892|3.807269|3.094049|6.782489|2.644001|0.066672|3.865858|2.494658|3.852843|2.591644|2.291725|2.433124|2.935739|3.393067|2.987411|3.157203|3.968578|5.120276|7.843744|19.185298|36.858105|
|2.772103|3.490596|2.758944|5.835124|2.378156|0.061214|3.440878|2.261470|3.545430|2.347713|2.109436|2.239752|2.647944|3.038957|2.730759|2.918318|3.651567|4.520936|6.954207|11.566538|15.871106|73.516695|
|3.296516|4.093505|3.289688|7.312058|2.734975|0.068042|3.863638|2.439540|3.795587|2.457053|2.154563|2.233569|2.647500|2.935046|2.600330|2.686351|3.201515|3.903489|5.028761|10.652703|12.635393|14.369519|36.858105|
|2.958806|3.596199|2.782736|5.892166|2.346870|0.059378|3.244921|2.085735|3.312831|2.086281|1.862118|1.922025|2.221790|2.436299|2.219885|2.315820|2.715478|3.147741|3.945224|7.172367|7.685325|11.937727|13.704704|36.858105|
|2.982999|3.583363|2.723421|5.655508|2.295218|0.057987|3.099842|1.986584|3.188588|1.954581|1.746151|1.778740|2.027097|2.174772|1.992780|2.052494|2.339880|2.653214|3.139172|5.452989|5.090156|8.077154|8.019762|13.832653|36.858105|
|3.318732|3.996625|3.051180|6.373100|2.541419|0.063264|3.376253|2.129715|3.413885|2.062845|1.824226|1.835938|2.090050|2.203660|2.001266|2.025716|2.269748|2.579682|2.942494|5.132309|4.458624|6.818348|6.886101|8.006746|14.367342|53.358707|
|3.803968|4.681082|3.719660|8.182500|3.024406|0.073421|4.043611|2.485512|3.914621|2.395488|2.078569|2.084311|2.410449|2.530674|2.250266|2.246347|2.517859|2.930792|3.306077|6.019469|5.032684|7.223816|8.058109|7.091736|8.473073|19.912423|36.858105|
|4.033437|5.206749|4.173572|8.808582|3.435273|0.081416|4.412730|2.667677|4.236444|2.490688|2.143110|2.098232|2.388297|2.418203|2.146920|2.091220|2.266076|2.590813|2.758589|4.726432|3.630572|5.429466|4.798547|4.303337|4.966022|9.986903|10.942957|448.794386|
|3.820063|4.811292|3.988267|9.323451|3.224272|0.077862|4.498331|2.745679|4.227366|2.704461|2.320541|2.362003|2.809323|3.021504|2.626731|2.630521|3.030341|3.688386|4.323518|8.768457|7.478726|9.498096|13.774703|7.976078|7.025721|10.864490|13.706328|56.637267|36.858105|
|2.523800|3.636739|3.186744|6.619988|3.111135|0.078548|5.290580|3.729944|5.415527|4.625574|4.129976|5.063107|7.697477|13.707728|7.933499|6.895837|7.966133|13.711378|7.559177|8.634269|4.474529|6.934261|3.650262|2.916324|2.526132|3.441524|2.938529|21.666946|3.676867|36.858105|
|2.816322|4.427660|4.137773|7.996418|4.647505|0.115296|9.716265|7.844323|9.603255|14.097010|8.632703|8.652388|14.193871|7.970278|5.225765|3.990952|3.821867|4.563953|3.721488|5.097818|3.105344|4.901414|2.870393|2.373554|2.181298|3.111937|2.691538|21.830940|3.150086|6.815416|73.516695|
|4.159226|7.943046|7.369958|10.123032|12.283407|0.246576|10.448948|5.911952|10.146811|4.216417|3.374625|2.866890|3.047119|2.654679|2.269979|2.032487|2.047136|2.311571|2.224244|3.361174|2.343638|3.743691|2.477812|2.171722|2.175266|3.334631|2.885411|27.922171|2.944660|2.683886|6.808316|36.858105|
|4.202508|7.832647|5.863204|8.012642|7.383186|0.195534|6.752486|4.210078|7.735729|3.218257|2.718602|2.355181|2.462602|2.198453|1.923100|1.752400|1.772655|1.978250|1.937860|2.913177|2.081990|3.382165|2.223242|2.001478|2.038416|3.126065|2.627969|25.538575|2.598642|2.236265|5.258336|12.405048|36.858105|
|3.249417|5.450719|4.093321|6.160541|4.851565|0.128525|5.196923|3.451025|6.431884|2.784423|2.438866|2.137640|2.202886|1.983911|1.771812|1.623247|1.628905|1.786574|1.741724|2.601723|1.857383|3.025322|1.989585|1.818511|1.871976|2.873679|2.373801|23.332254|2.305607|1.992185|4.563228|7.535138|12.431485|36.858105|
|3.088924|4.952482|3.844641|6.141845|4.285503|0.106721|4.872482|3.180164|5.662899|2.670005|2.342913|2.101034|2.194393|2.009052|1.805749|1.665974|1.676678|1.833126|1.789804|2.706911|1.930517|3.110404|2.102712|1.925386|2.007785|3.137235|2.605429|26.809458|2.476193|2.025855|4.508271|6.429914|7.529812|12.443490|36.858105|
|3.086183|5.003057|4.209676|6.987727|4.849743|0.113291|5.843393|3.747150|6.416330|3.159577|2.720458|2.437752|2.577290|2.340121|2.083757|1.901804|1.905013|2.091648|2.011883|3.062909|2.139943|3.393705|2.322841|2.083065|2.146869|3.364429|2.871173|29.830359|2.782892|2.343462|5.375862|7.539081|6.455537|7.535505|12.443859|36.858105|
|3.863239|6.649213|6.213896|10.130235|7.375754|0.151678|8.391638|4.787280|7.715860|3.842623|3.127298|2.776560|3.022917|2.715935|2.342025|2.118465|2.145879|2.417991|2.331363|3.607187|2.503680|3.919490|2.717856|2.369477|2.406307|3.785134|3.352347|34.820392|3.344411|2.770739|6.628350|12.413820|7.557836|6.446782|7.518227|12.433185|36.858105|
|17.589602|12.347492|6.799329|11.845418|4.518307|0.120911|5.267984|3.135873|5.088111|2.760681|2.328358|2.195802|2.454942|2.378670|2.036538|1.936620|2.092053|2.466320|2.664705|4.171800|3.287499|5.514133|3.545944|3.151584|3.079407|4.507558|3.769847|29.835104|3.964588|2.683930|5.137437|3.635132|3.535525|2.807385|2.683047|2.736800|3.395505|0.500000|
|17.622793|12.411499|6.998605|12.439611|4.578960|0.115125|5.134807|3.003859|4.885195|2.625293|2.216804|2.089704|2.333229|2.266236|1.962234|1.871479|2.012260|2.342297|2.509500|4.039328|3.178559|5.154461|3.683803|3.320773|3.447128|5.430220|4.655426|40.800840|4.445758|2.528364|4.878257|4.050457|4.041555|3.236490|3.216750|3.239653|4.042713|0.301196|0.500000|
|17.618086|12.555299|5.765204|8.916723|4.229406|0.116914|4.626592|2.826311|4.776371|2.435962|2.090954|1.944246|2.118527|2.026666|1.770339|1.681239|1.785344|2.047527|2.166253|3.337132|2.595173|4.367832|2.846512|2.636605|2.694455|4.038308|3.269893|27.964016|3.207449|2.215443|4.381385|3.707873|3.989051|3.155447|2.945824|2.839058|3.399073|0.300190|0.300457|0.500000|
|8.997599|26.117220|9.427470|10.897416|7.436634|0.225491|6.734569|3.957189|6.824902|3.131066|2.603870|2.318772|2.496554|2.283706|1.960412|1.810385|1.881656|2.158860|2.192409|3.320995|2.450965|4.048155|2.600362|2.324881|2.325216|3.496054|2.936573|26.308477|2.988460|2.429377|5.368765|5.893006|6.485738|4.325674|3.698645|3.590955|4.570163|0.189843|0.184526|0.231592|0.500000|
|4.060195|6.983018|7.918575|15.593815|9.131473|0.185419|26.050926|9.374824|10.813893|7.634282|4.974753|4.374176|5.333175|4.446707|3.397185|2.923312|2.990506|3.622679|3.355830|5.094658|3.309062|5.117096|3.282080|2.677257|2.519865|3.732483|3.359637|28.752061|3.881511|4.684474|15.052004|6.155867|4.252733|3.393899|3.324737|4.038741|5.788347|0.111975|0.109323|0.093762|0.125295|0.500000|
|2.151464|3.397921|2.902786|5.046250|3.521567|0.097789|6.120539|6.424248|11.464013|8.858995|17.816310|8.443894|5.830924|4.046402|3.530871|2.815437|2.552149|2.720526|2.339602|3.127327|2.037416|3.366725|1.934508|1.695926|1.604220|2.282641|1.891512|15.785318|2.077724|3.358656|10.464205|3.209924|2.651524|2.413179|2.284594|2.607724|2.917734|0.059958|0.057248|0.054972|0.068836|0.115296|0.500000|
|1.920099|2.897327|2.459570|4.535908|2.726581|0.073004|4.654301|4.056435|6.457890|5.856982|8.481134|17.807410|8.793696|6.324252|6.120329|4.290351|3.523200|3.549896|2.821514|3.559664|2.234850|3.701998|2.044924|1.783186|1.651637|2.303765|1.897332|15.241729|2.132616|4.416229|10.469696|2.483464|2.091470|1.927387|1.899800|2.176587|2.421881|0.054610|0.052066|0.048791|0.057100|0.097645|0.193230|0.500000|
|1.826850|2.671496|2.258978|4.339970|2.371713|0.061828|3.925324|3.085356|4.812087|4.016034|4.440495|6.575424|7.047559|8.886099|17.726678|8.939817|5.646657|4.932913|3.544577|4.260023|2.565817|4.209304|2.289026|1.986362|1.810048|2.488947|2.041940|15.922489|2.333353|5.640421|8.501908|2.192255|1.865119|1.736091|1.764300|2.032605|2.248192|0.052285|0.050634|0.046190|0.051641|0.086925|0.104495|0.207167|0.500000|
|1.680980|2.381996|1.971117|3.847621|1.984466|0.051730|3.141758|2.347954|3.715333|2.810681|2.897796|3.665567|4.127399|5.643378|8.943827|17.720990|8.915282|5.636790|4.092640|4.598442|2.761042|4.608627|2.393950|2.110886|1.890240|2.532956|2.035452|15.298393|2.336592|4.964155|5.918150|1.845660|1.609885|1.506842|1.548771|1.755658|1.924174|0.048525|0.047155|0.042686|0.045712|0.070291|0.071191|0.107318|0.215859|0.500000|
|1.856460|2.562740|2.108560|4.232202|2.035041|0.052661|3.163806|2.262551|3.544098|2.602151|2.529028|3.007419|3.580354|4.944741|5.650328|8.921784|17.710726|8.913558|7.008484|6.762976|3.890054|6.544968|3.130299|2.725782|2.336196|3.034142|2.425169|17.289862|2.883199|5.654240|5.611973|1.864466|1.637370|1.514355|1.563444|1.759334|1.959934|0.054443|0.052591|0.046768|0.048406|0.072427|0.062000|0.082482|0.124330|0.215568|0.500000|
|2.524222|3.387082|2.782824|5.804722|2.525896|0.065404|3.887296|2.646189|4.064944|2.920526|2.655593|2.963728|3.660665|4.591019|3.996511|4.351105|5.980125|8.884006|17.614662|12.591386|7.229699|13.137939|4.654844|3.745134|2.987945|3.790729|3.095588|20.860131|3.983749|6.675398|6.425253|2.188510|1.922613|1.713405|1.738471|1.931209|2.245752|0.077716|0.070667|0.062085|0.062343|0.091623|0.064532|0.076465|0.090887|0.100764|0.155279|0.500000|
|2.197445|2.944749|2.406780|4.979943|2.216928|0.057024|3.376338|2.316872|3.601701|2.559139|2.376025|2.681154|3.248732|4.177805|3.984592|4.785979|7.341027|8.897220|17.562748|12.381996|6.882515|11.873655|4.621555|3.866486|3.068739|3.828052|3.060471|20.402521|3.853745|5.591385|5.544938|1.991419|1.759422|1.600862|1.651876|1.842679|2.095749|0.065873|0.062801|0.054683|0.054588|0.078732|0.058315|0.070677|0.090698|0.113879|0.226141|0.304356|0.500000|
|2.808223|3.806470|3.265583|7.271949|2.916227|0.071623|4.488628|2.901187|4.361581|3.126159|2.736107|2.980816|3.773775|4.605415|3.947327|4.137935|5.296487|7.336031|9.023317|26.059256|9.394737|10.916150|7.424772|5.020227|4.020367|5.367150|4.793782|30.789245|7.043316|6.410088|7.034051|2.618595|2.239244|2.013103|2.124410|2.446727|2.886494|0.082589|0.082961|0.067504|0.068424|0.110661|0.066002|0.074952|0.091076|0.096472|0.134370|0.181864|0.197561|0.500000|
|2.641927|3.226561|2.474333|5.130791|2.121775|0.054391|2.949569|1.927114|3.081204|1.944803|1.757088|1.826445|2.096940|2.318363|2.141856|2.266624|2.678465|3.055420|3.907962|6.654905|7.157882|13.104015|8.894187|17.771408|8.899151|7.752188|5.069633|27.816004|5.661306|2.766183|3.919906|1.959695|1.816949|1.658254|1.740831|1.871148|2.106751|0.078921|0.080383|0.066439|0.058713|0.067014|0.044606|0.047481|0.053266|0.057833|0.076158|0.104857|0.110586|0.124199|0.500000|
|2.668522|3.205247|2.396987|4.848364|2.051823|0.052442|2.756665|1.789785|2.904114|1.760799|1.589672|1.618094|1.821919|1.947286|1.806959|1.868281|2.111845|2.348066|2.745254|4.554429|4.128999|6.927900|5.667598|8.913533|17.728201|12.719350|5.950334|33.005576|5.032629|2.228113|3.453853|1.962576|1.865665|1.731626|1.852842|1.955064|2.152111|0.076175|0.084504|0.068524|0.058647|0.061409|0.040866|0.042042|0.045949|0.048306|0.059131|0.073268|0.075895|0.092550|0.212887|0.500000|
|4.068716|5.386057|4.758338|12.014954|3.810516|0.089497|5.470632|3.236466|4.855615|3.185114|2.662171|2.697086|3.280894|3.490363|2.934363|2.865947|3.269445|4.096216|4.584380|9.292858|6.755776|8.656740|8.815830|5.634725|5.038430|7.774809|8.903565|54.023464|17.767162|4.304761|6.757573|3.396981|2.886538|2.517142|2.692901|3.107579|3.892325|0.116669|0.128654|0.092636|0.091591|0.137063|0.065282|0.066473|0.071920|0.069586|0.083902|0.116744|0.108574|0.219509|0.123568|0.109022|0.500000|
|2.929635|4.251185|3.817570|8.184195|3.632827|0.090633|6.293815|4.234257|5.980080|5.069090|4.218245|4.790033|7.126866|8.926810|5.646911|4.965594|5.662326|8.928939|7.028888|9.198503|4.889260|7.442577|4.019124|3.125093|2.701566|3.715637|3.236811|23.833609|4.147792|17.738911|13.699847|3.012381|2.479629|2.161776|2.182168|2.523285|3.073377|0.087604|0.080944|0.070135|0.077606|0.162525|0.095096|0.112161|0.124086|0.107743|0.124307|0.187467|0.140938|0.184789|0.081072|0.065461|0.140365|0.500000|
|3.420553|6.182109|5.521581|8.130803|9.092377|0.217356|10.052515|6.690501|12.544031|4.606425|3.741155|3.067697|3.161129|2.681069|2.308094|2.039708|2.019699|2.251132|2.125941|3.148683|2.168061|3.485755|2.251461|1.982405|1.971718|2.980417|2.543480|23.970314|2.620827|2.632500|7.005268|17.542866|8.970617|6.995625|5.806605|6.964352|8.915128|0.085875|0.091940|0.086546|0.130309|0.157753|0.101178|0.073654|0.062847|0.051664|0.050906|0.058024|0.053070|0.068140|0.050199|0.049755|0.083440|0.080712|0.500000|
|4.023044|7.516667|5.334579|7.217663|6.874482|0.215938|6.410470|4.199924|8.133693|3.173529|2.713638|2.322816|2.393241|2.120359|1.857991|1.689491|1.703263|1.895632|1.854697|2.748747|1.967088|3.233851|2.069027|1.871114|1.889724|2.851368|2.366526|22.158511|2.369477|2.145373|5.076537|8.797647|17.500883|8.830038|5.490993|4.835655|5.493869|0.095887|0.102984|0.109122|0.188657|0.109815|0.074672|0.057501|0.050255|0.043199|0.043718|0.051617|0.046819|0.058020|0.047649|0.048326|0.072652|0.066024|0.215039|0.500000|
|5.089211|9.464238|6.368117|8.612220|6.632619|0.171847|6.114984|3.701657|6.562628|2.930641|2.480055|2.197435|2.331088|2.124252|1.859803|1.714719|1.755640|1.970126|1.963336|2.988836|2.172533|3.529992|2.360184|2.137425|2.201978|3.415707|2.869855|28.382247|2.783027|2.201177|4.945990|8.792609|17.517407|8.883412|6.817519|5.695953|6.831568|0.112562|0.137665|0.135744|0.216819|0.112245|0.066472|0.054460|0.049685|0.043734|0.045304|0.054243|0.049584|0.063553|0.053555|0.055920|0.084903|0.068186|0.174429|0.302106|0.500000|
|2.854629|4.759138|3.658786|5.589294|4.539372|0.123453|5.115870|3.570034|6.904507|2.875886|2.557710|2.209396|2.236196|1.987607|1.783603|1.621697|1.609955|1.752609|1.688401|2.491089|1.761113|2.877425|1.860511|1.698088|1.732310|2.628323|2.163161|20.759965|2.131318|1.964050|4.600825|6.815001|8.854645|17.506762|8.845713|6.772856|5.658584|0.070286|0.078132|0.076807|0.104862|0.091346|0.071490|0.055463|0.049008|0.041942|0.041466|0.046118|0.043157|0.053538|0.043301|0.044616|0.064818|0.058721|0.207922|0.215213|0.174147|0.500000|
|3.100480|5.024935|3.586052|5.443010|4.029543|0.110769|4.388501|2.952611|5.531671|2.435655|2.166910|1.919352|1.970886|1.793861|1.615252|1.492066|1.501575|1.639729|1.611620|2.398373|1.730305|2.843793|1.856219|1.718884|1.780183|2.721004|2.209813|21.462570|2.126227|1.808730|4.023100|5.490683|8.825894|17.532904|8.811566|5.489556|4.837659|0.074241|0.085422|0.086319|0.113000|0.080869|0.059891|0.048543|0.043982|0.038659|0.039028|0.044240|0.041399|0.051165|0.043754|0.046147|0.063473|0.054321|0.142347|0.212890|0.215595|0.303378|0.500000|
|2.639503|4.110082|3.155709|5.152052|3.487094|0.089137|4.137341|2.791156|5.027106|2.404475|2.158031|1.949565|2.014237|1.853845|1.689449|1.565186|1.566746|1.693028|1.648821|2.471915|1.762977|2.857126|1.911610|1.769495|1.849677|2.867288|2.340449|23.616345|2.218307|1.854720|4.057461|4.833520|5.488027|8.818163|17.533312|8.811794|5.482251|0.064790|0.076215|0.070834|0.085566|0.079108|0.059016|0.049510|0.046173|0.040731|0.040778|0.044405|0.042613|0.053840|0.044749|0.047858|0.066185|0.054820|0.129862|0.123274|0.139788|0.214807|0.211480|0.500000|
|3.351259|5.214422|3.919157|6.327585|4.062289|0.100823|4.566854|2.916808|5.104153|2.481623|2.172696|1.977288|2.089261|1.943542|1.747286|1.628860|1.657109|1.819437|1.802334|2.755851|1.993562|3.210067|2.209295|2.039714|2.159596|3.426410|2.834741|30.168360|2.624372|1.990158|4.279603|5.627829|6.777862|8.855342|17.495197|8.854963|6.763203|0.079350|0.099549|0.089355|0.106538|0.088622|0.058374|0.049796|0.047060|0.042044|0.043156|0.048671|0.046312|0.059954|0.050904|0.055403|0.078223|0.059793|0.133150|0.139384|0.200724|0.173745|0.215050|0.303370|0.500000|
|2.734805|4.434271|3.741702|6.215784|4.531386|0.109042|5.759341|3.915885|6.875924|3.319073|2.907071|2.566143|2.655991|2.369255|2.123750|1.917233|1.891797|2.055686|1.945751|2.911494|2.010462|3.206617|2.140501|1.919974|1.955961|3.010386|2.542363|25.231745|2.514174|2.319118|5.489941|6.804892|5.655684|6.771430|8.852549|17.499078|8.849726|0.068724|0.078149|0.070367|0.089796|0.108298|0.078500|0.063742|0.058297|0.049352|0.048346|0.051871|0.049584|0.064496|0.048385|0.049721|0.078044|0.068571|0.206344|0.126452|0.131514|0.198823|0.139092|0.215041|0.173811|0.500000|
|2.869706|4.460118|3.721685|6.486302|4.028268|0.094912|5.078580|3.278024|5.514246|2.891150|2.524294|2.321362|2.475957|2.298101|2.069966|1.909948|1.919778|2.094507|2.021744|3.102065|2.169504|3.419669|2.384863|2.150945|2.240404|3.549641|3.025025|32.306367|2.876088|2.312889|5.064778|5.494152|4.845256|5.491230|8.817665|17.536194|8.831045|0.071440|0.085581|0.073294|0.087257|0.101680|0.066734|0.058077|0.055955|0.049164|0.049525|0.053359|0.051800|0.069606|0.053425|0.056691|0.088175|0.068433|0.141757|0.106616|0.127580|0.139091|0.123199|0.211358|0.215250|0.303410|0.500000|
|4.508288|7.530617|6.874485|11.657250|6.650751|0.139219|7.334098|4.101558|6.560523|3.406727|2.796352|2.547043|2.817151|2.607672|2.252258|2.072634|2.137271|2.429820|2.401338|3.802698|2.696460|4.192026|3.019398|2.632395|2.717058|4.391115|3.973956|44.482994|3.836377|2.736659|6.103683|8.809664|6.825096|5.671952|6.777627|8.856337|17.519256|0.106824|0.137968|0.107855|0.136695|0.149411|0.072073|0.062219|0.059356|0.052250|0.054651|0.064300|0.060013|0.084444|0.064055|0.066896|0.123347|0.085098|0.174017|0.139832|0.202065|0.131276|0.127006|0.139170|0.199141|0.173839|0.215264|0.500000|
|3.547949|5.927832|5.804240|10.399874|6.863480|0.140042|9.463915|5.349471|8.089109|4.462897|3.545888|3.174762|3.533437|3.148820|2.676792|2.389824|2.408411|2.729203|2.578750|4.001010|2.701217|4.168680|2.894049|2.472440|2.469158|3.850243|3.465085|34.772993|3.580846|3.186997|7.914887|8.807519|5.497513|4.835029|5.488836|8.829363|17.559811|0.089949|0.103074|0.085654|0.110879|0.193477|0.089533|0.075776|0.071063|0.059744|0.060382|0.068088|0.063826|0.090707|0.060991|0.060831|0.119495|0.098062|0.213325|0.123104|0.139966|0.126604|0.106569|0.123221|0.139253|0.215044|0.212768|0.303853|0.500000|
2014.000052
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4952.515259
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4011.085270
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2.001055
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428B98D9A0A3FFFD
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