Version2.0 2020-02-18T14:36:42Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 04-Nov-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)CNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cc(cc(c4)Cl)Cl)N5CCCCC5 C39678260 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)CNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cc(cc(c4)Cl)Cl)N5CCCCC5 C01[X(C28H35Cl2N4O2)] 207 C1 618 O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cc(Cl)cc(c1)Cl)NCc1ccccc1N1CCCCC1 O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cc(Cl)cc(c1)Cl)NCc1ccccc1N1CCCCC1 Clc1cc(Cl)cc(c1)C(=O)N2C[C@@H](C(=O)NCc3ccccc3N4CCCCC4)C5(CC[NH2+]CC5)C2 InChIKey=RIHSOPDSOLZWTA-DEOSSOPVSA-O InChI=1S/C28H34Cl2N4O2/c29-22-14-21(15-23(30)16-22)27(36)34-18-24(28(19-34)8-10-31-11-9-28)26(35)32-17-20-6-2-3-7-25(20)33-12-4-1-5-13-33/h2-3,6-7,14-16,24,31H,1,4-5,8-13,17-19H2,(H,32,35)/p+1/t24-/m0/s1 InChI=1/C28H34Cl2N4O2/c29-22-14-21(15-23(30)16-22)27(36)34-18-24(28(19-34)8-10-31-11-9-28)26(35)32-17-20-6-2-3-7-25(20)33-12-4-1-5-13-33/h2-3,6-7,14-16,24,31H,1,4-5,8-13,17-19H2,(H,32,35)/p+1/t24-/m0/s1/fC28H35Cl2N4O2/h31-32H/q+1 c1ccc(c(c1)CNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cc(cc(c4)Cl)Cl)N5CCCCC5 C01[X(C28H35Cl2N4O2)] 207 C01 618 O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cc(Cl)cc(c1)Cl)NCc1ccccc1N1CCCCC1 O=C([C@@H]1CN(CC21CC[NH2]CC2)C(=O)c1cc(Cl)cc(c1)Cl)NCc1ccccc1N1CCCCC1 Clc1cc(Cl)cc(c1)C(=O)N2C[C@@H](C(=O)NCc3ccccc3N4CCCCC4)C5(CC[NH2]CC5)C2 InChIKey=CUPWUXAEJVKZCL-DEOSSOPVSA-N InChI=1S/C28H35Cl2N4O2/c29-22-14-21(15-23(30)16-22)27(36)34-18-24(28(19-34)8-10-31-11-9-28)26(35)32-17-20-6-2-3-7-25(20)33-12-4-1-5-13-33/h2-3,6-7,14-16,24H,1,4-5,8-13,17-19,31H2,(H,32,35)/t24-/m0/s1 InChI=1/C28H35Cl2N4O2/c29-22-14-21(15-23(30)16-22)27(36)34-18-24(28(19-34)8-10-31-11-9-28)26(35)32-17-20-6-2-3-7-25(20)33-12-4-1-5-13-33/h2-3,6-7,14-16,24H,1,4-5,8-13,17-19,31H2,(H,32,35)/t24-/m0/s1/f/h32H 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529.21371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 12.8257 16.6213 24.8542 25.7946 39.4240 43.8257 45.8669 56.5989 65.6274 85.0728 97.0744 105.1356 121.7814 143.4148 161.3059 165.9976 175.2353 184.4002 201.4062 210.9117 234.1900 236.7409 250.1825 252.5535 277.3861 280.7930 296.9257 304.8150 327.2015 338.0983 347.4665 359.7725 388.5244 392.5369 401.8659 434.0982 439.5869 444.4144 458.7393 468.6985 472.0755 489.6242 496.9278 511.7578 516.2642 534.0708 564.4812 572.6870 582.2980 597.7421 612.7883 620.3098 658.5272 670.9973 681.3305 699.7767 734.7323 745.0020 782.9600 795.1993 813.8532 849.4809 854.2290 860.3216 863.8864 874.4560 880.2012 885.9674 892.2718 894.8225 903.7549 910.7840 936.0893 947.4234 949.3602 967.6904 979.7136 999.1105 1006.4234 1016.3652 1022.3299 1039.7134 1044.9941 1050.4478 1062.5601 1063.8310 1078.8140 1087.6557 1089.3908 1095.1947 1107.2717 1111.4671 1118.2285 1126.6951 1129.0704 1131.7526 1137.0915 1148.9709 1152.0792 1158.0577 1182.3085 1203.5937 1205.5218 1227.6554 1232.7737 1236.6102 1237.5725 1245.8689 1246.3034 1273.4984 1277.2181 1281.7991 1299.5369 1306.5393 1314.7591 1320.2100 1323.4504 1333.5600 1341.3895 1355.8613 1365.7733 1378.6465 1389.6294 1404.8281 1405.1349 1419.1399 1427.6505 1445.7031 1449.6861 1453.5116 1454.7590 1470.1705 1477.8763 1489.5736 1490.7765 1509.4719 1519.9169 1529.1199 1531.6660 1533.3842 1533.8944 1545.0425 1548.5407 1558.5215 1562.6070 1568.8628 1574.3365 1580.9382 1589.0321 1596.4459 1613.9011 1621.0391 1626.2648 1631.7864 1638.7988 1639.7821 1643.9085 1645.8765 1655.7519 1657.1389 1665.2014 1667.8190 1672.0480 1678.1054 1698.1129 1768.9308 1772.4630 1792.3108 1797.6202 1834.5143 1916.8807 1935.7255 3147.9897 3155.4179 3198.3627 3200.1445 3207.0760 3208.4607 3222.4776 3235.4053 3239.2200 3247.1608 3255.0049 3260.6275 3266.5480 3273.7844 3282.3209 3284.6319 3285.3101 3286.4378 3312.1367 3333.8968 3334.6265 3341.1510 3346.5880 3356.2751 3362.4076 3362.6905 3371.9991 3385.5104 3396.1099 3419.9130 3421.9213 3427.0039 3621.1075 3719.8233 3882.3516 6.5614 8.7955 7.0815 5.4758 5.4883 6.9533 5.1868 3.6881 4.1429 6.2915 3.8984 4.0225 3.8237 9.9027 4.5562 5.0307 5.1795 3.7144 7.0089 4.2914 4.0172 3.3199 4.5648 2.8266 2.8804 2.5533 3.6936 3.2269 3.0712 4.9128 3.8127 2.9839 4.0986 2.6101 2.6704 2.3491 3.0303 9.1407 2.5846 4.5473 3.8196 2.9514 3.1424 3.6194 3.2931 2.5622 2.7062 3.5475 2.3586 5.2997 1.3453 3.6371 3.4944 3.2131 4.0708 5.3229 2.9844 2.8239 4.6252 3.4774 3.8012 3.5658 3.4359 4.4241 2.5411 1.9341 2.3528 2.3787 7.1668 1.4877 6.0023 3.2408 2.2636 1.3787 1.5153 2.5018 2.0013 2.4229 2.2008 1.6545 2.3582 1.3617 1.5871 2.1139 1.9429 1.3287 1.8553 1.7007 3.3785 2.1028 2.1804 3.1281 1.3723 2.1773 2.2061 2.4097 1.8421 2.3672 2.2069 1.6179 2.9587 2.7594 2.8470 3.3415 1.9714 1.7589 1.8009 2.2324 1.8746 1.4684 1.9752 1.2205 2.3653 2.3834 2.8221 2.0803 1.5140 1.2510 1.9657 1.9694 1.8628 1.4736 1.4878 1.2315 1.7071 1.1722 1.2244 1.3064 1.2315 1.3221 1.2502 1.5647 1.5514 1.3623 1.3022 1.4270 1.3635 1.4523 1.4446 1.4529 1.5448 2.2428 1.3500 1.5748 1.2478 1.5317 1.4746 3.1719 1.3625 3.9053 2.0649 1.1175 1.1036 1.0873 1.0904 1.1580 1.1019 1.1076 1.1138 1.0934 2.0434 1.1091 1.1172 1.0967 1.9567 5.5490 5.7995 5.7831 5.3205 1.0753 11.8418 9.0177 1.0725 1.0741 1.0707 1.0669 1.0639 1.0763 1.0838 1.0729 1.0821 1.0998 1.0955 1.1040 1.0666 1.0746 1.0719 1.0831 1.0906 1.0624 1.0612 1.1034 1.1108 1.1036 1.1093 1.0882 1.0934 1.1082 1.0930 1.0961 1.0943 1.0931 1.0947 1.0936 1.0639 1.0890 1.0787 0.0006 0.0014 0.0026 0.0021 0.0050 0.0079 0.0064 0.0070 0.0105 0.0268 0.0216 0.0262 0.0334 0.1200 0.0698 0.0817 0.0937 0.0744 0.1675 0.1125 0.1298 0.1096 0.1683 0.1062 0.1306 0.1186 0.1919 0.1766 0.1937 0.3309 0.2712 0.2276 0.3645 0.2370 0.2541 0.2608 0.3450 1.0637 0.3205 0.5886 0.5015 0.4169 0.4572 0.5585 0.5171 0.4306 0.5080 0.6855 0.4712 1.1157 0.2976 0.8246 0.8928 0.8523 1.1134 1.5357 0.9492 0.9234 1.6705 1.2956 1.4834 1.5161 1.4772 1.9293 1.1173 0.8714 1.0740 1.1001 3.3618 0.7018 2.8885 1.5839 1.1687 0.7291 0.8046 1.3803 1.1318 1.4250 1.3134 1.0070 1.4522 0.8673 1.0211 1.3743 1.2924 0.8860 1.2722 1.1854 2.3623 1.4861 1.5750 2.2768 1.0110 1.6285 1.6570 1.8185 1.4033 1.8412 1.7259 1.2784 2.4367 2.3552 2.4377 2.9671 1.7652 1.5847 1.6251 2.0416 1.7156 1.4031 1.8984 1.1814 2.3535 2.3971 2.8741 2.1363 1.5624 1.3108 2.0839 2.1331 2.0473 1.6502 1.6927 1.4319 1.9859 1.3910 1.4703 1.6087 1.5249 1.6458 1.5589 1.9926 1.9964 1.7809 1.7051 1.9157 1.8558 2.0007 1.9968 2.0128 2.1414 3.1544 1.9073 2.2537 1.7951 2.2212 2.1533 4.6708 2.0270 5.8643 3.1689 1.7301 1.7196 1.7058 1.7254 1.8346 1.7544 1.7677 1.7991 1.7691 3.3383 1.8177 1.8402 1.8196 3.3243 10.2303 10.7348 10.9455 10.1297 2.1322 25.6365 19.9083 6.2620 6.3012 6.4529 6.4372 6.4474 6.5282 6.6307 6.6172 6.6898 6.8325 6.8385 6.9156 6.7055 6.7855 6.8043 6.8847 6.9352 6.7605 6.8590 7.2260 7.2778 7.2586 7.3196 7.2222 7.2830 7.3832 7.3222 7.4018 7.4359 7.5326 7.5525 7.5672 8.2192 8.8778 9.5793 0.7825 0.3309 0.4454 1.3629 4.5656 0.3855 9.8020 7.0315 3.6808 5.0437 2.3450 2.1613 3.4461 4.7149 4.3368 3.9242 4.4488 2.7336 0.5610 6.4651 3.2290 3.4881 0.8070 1.1548 1.1369 3.3467 0.8427 0.8712 3.9230 4.2751 5.0568 1.6343 4.8382 7.7144 0.6224 1.1681 12.9975 7.2870 5.9919 1.4875 7.3207 0.1881 0.6672 13.7608 0.4900 3.7315 9.8408 2.9575 27.1948 0.1401 79.7218 7.7274 23.6852 20.1725 1.1680 8.8338 12.6909 6.6032 42.7762 3.2738 13.5180 18.3669 4.7910 56.3090 10.6569 47.1564 18.8048 19.0087 47.7785 3.1078 18.3085 9.2749 1.5620 5.2777 9.6778 4.3680 2.3706 9.9854 22.0661 30.9047 0.3459 2.2696 5.1853 25.6953 5.4359 0.3799 12.3349 1.9444 2.9208 3.0291 4.2388 1.4176 2.8874 5.4517 0.7625 33.9912 6.6719 1.0347 2.4608 2.6230 3.8705 17.0811 52.0112 16.0326 20.2549 3.8944 5.2636 15.4691 5.0435 2.4973 6.9860 3.3192 18.7281 1.5544 32.0217 3.9716 2.0240 2.9218 29.5347 81.3016 23.3709 168.3065 121.1804 3.4564 104.9372 5.3265 0.7887 7.7253 7.9565 10.0108 20.9694 180.2751 9.7910 49.2032 2.3743 82.9241 9.1628 5.6226 2.2284 10.2833 7.8535 260.0587 2.2896 11.3225 2.2293 34.8099 4.2334 54.2280 48.6233 96.3151 12.0343 6.7684 1.4275 2.9725 8.7986 20.6433 1.6069 15.3295 5.9122 8.4630 74.8881 22.0082 2.1966 20.0614 356.1900 6.6149 112.0047 2.7268 24.6129 67.3991 298.2461 228.1626 17.8861 63.6476 14.8952 22.7221 32.9002 25.7782 18.8856 71.6639 46.2310 56.4498 50.7204 66.9812 29.9324 3.6180 2.2018 8.9218 31.4982 4.3292 22.2265 3.9423 5.3093 4.2229 5.1071 1.4488 5.0824 7.0788 9.9459 11.6160 7.5687 0.7124 1.3648 0.7915 132.8101 117.9167 43.2018 0.5963 1.2393 1.2752 1.3220 0.2140 0.8518 2.1918 0.1085 1.7036 0.3725 0.6098 3.8143 2.8075 1.3857 2.1290 2.2590 1.4344 0.3046 2.6747 1.3756 1.3379 1.1749 2.8801 0.4852 0.8919 0.2604 1.5329 1.6105 0.6176 0.8617 2.3863 1.1859 5.1324 0.4466 0.7696 1.0249 0.8421 5.5360 2.2850 0.8588 1.8718 1.1845 0.7011 1.1497 1.4222 1.4945 2.2983 1.2489 1.2013 0.0670 2.4474 1.8941 2.0465 3.3365 1.8811 4.6557 3.7240 1.9357 6.9076 9.4922 8.2031 2.4509 3.3891 1.4554 1.2368 3.1157 0.9783 5.7034 0.3548 1.1010 1.2961 8.9549 3.1715 1.1420 2.5435 0.9856 1.5302 2.9076 1.8788 0.1725 0.5566 0.8726 1.8316 2.4739 5.5822 1.4325 0.9155 5.2364 31.0200 11.1477 2.6418 5.9188 0.9465 13.7822 5.0086 7.8097 6.7318 0.5327 3.8535 8.5226 4.8788 6.6727 2.6778 1.2024 3.3457 0.5632 20.1625 3.8172 0.6873 3.5870 0.9733 2.3482 3.5150 6.8003 8.8921 3.1746 0.7229 0.8661 4.1563 12.7065 6.3026 13.8463 5.2341 10.0661 4.7175 9.7616 0.2214 6.9759 9.1696 2.6581 6.1431 5.6177 24.1420 2.0153 1.2574 2.8140 1.4964 1.9036 1.3820 2.0636 2.7841 3.8073 1.3361 1.3195 1.8398 3.2263 2.8311 0.2597 0.2958 1.8780 1.2209 7.3799 15.1369 16.6024 11.3209 15.6108 6.9661 5.0045 4.2923 2.9518 5.7028 9.7193 6.2391 10.0446 4.3024 7.6819 8.1258 50.5701 30.5650 1.6275 31.1750 4.1800 11.0185 100.8687 115.1042 54.8957 50.8257 40.5434 24.6943 37.7496 142.6211 108.5059 195.5468 70.6865 76.7628 95.4680 69.7720 75.7810 42.0171 110.4888 87.0401 24.5801 77.7454 25.2228 21.4548 50.9358 44.1992 41.6478 89.3151 88.5374 117.4895 39.6599 79.7584 38.2621 106.6652 71.6875 24.7370 0.7334 0.7497 0.7010 0.7426 0.7470 0.6934 0.7352 0.6479 0.7407 0.6373 0.7470 0.7414 0.7281 0.7486 0.5886 0.7273 0.6876 0.3670 0.7326 0.7195 0.4773 0.7440 0.7349 0.2753 0.4838 0.1494 0.4842 0.1056 0.2562 0.3145 0.1809 0.6824 0.2227 0.5614 0.3633 0.7498 0.7480 0.1269 0.7326 0.7485 0.6594 0.7460 0.6459 0.3201 0.1868 0.2912 0.2866 0.1747 0.5979 0.7434 0.3491 0.1728 0.4642 0.4471 0.5884 0.1551 0.1044 0.2134 0.0641 0.0311 0.0309 0.1838 0.2494 0.6142 0.6873 0.4030 0.6954 0.2713 0.4975 0.7423 0.7211 0.0729 0.2806 0.1468 0.3436 0.5530 0.6713 0.7312 0.7354 0.6226 0.5445 0.3214 0.4388 0.6520 0.2808 0.4783 0.5650 0.5586 0.1140 0.1694 0.7442 0.2094 0.3204 0.4311 0.7302 0.0591 0.4617 0.2448 0.0547 0.7212 0.1882 0.6080 0.4952 0.6252 0.2499 0.7498 0.4604 0.7497 0.3831 0.4880 0.1555 0.5482 0.1989 0.5067 0.5649 0.5456 0.7418 0.6991 0.6430 0.1320 0.7461 0.3143 0.4657 0.7500 0.5116 0.7407 0.4749 0.7030 0.6932 0.7428 0.7241 0.7071 0.4744 0.4796 0.5394 0.5642 0.4976 0.6541 0.7344 0.7463 0.7215 0.6904 0.5751 0.2269 0.7111 0.4851 0.4481 0.5484 0.6917 0.2067 0.7499 0.5351 0.7478 0.7272 0.7133 0.7436 0.6248 0.6972 0.7288 0.4206 0.7228 0.7499 0.7256 0.6410 0.5357 0.3397 0.7304 0.5594 0.6953 0.7339 0.1667 0.2803 0.2680 0.2420 0.2461 0.3531 0.2311 0.2506 0.4480 0.3431 0.1782 0.4507 0.2504 0.7365 0.1207 0.2586 0.1286 0.7015 0.2790 0.0622 0.0831 0.5942 0.6517 0.6142 0.6660 0.6596 0.4145 0.7099 0.5867 0.1922 0.1588 0.2380 0.2965 0.2691 0.1840 0.5614 0.1800 0.8462 0.8569 0.8242 0.8523 0.8552 0.8190 0.8474 0.7863 0.8510 0.7785 0.8552 0.8515 0.8427 0.8562 0.7411 0.8422 0.8149 0.5369 0.8456 0.8369 0.6462 0.8532 0.8472 0.4317 0.6521 0.2600 0.6525 0.1910 0.4079 0.4785 0.3063 0.8112 0.3642 0.7191 0.5330 0.8570 0.8558 0.2251 0.8457 0.8562 0.7947 0.8545 0.7848 0.4850 0.3148 0.4511 0.4456 0.2975 0.7483 0.8528 0.5175 0.2947 0.6341 0.6179 0.7409 0.2686 0.1891 0.3518 0.1205 0.0604 0.0599 0.3105 0.3993 0.7610 0.8147 0.5745 0.8204 0.4268 0.6644 0.8521 0.8380 0.1360 0.4382 0.2561 0.5115 0.7122 0.8033 0.8447 0.8475 0.7674 0.7051 0.4864 0.6100 0.7893 0.4385 0.6471 0.7221 0.7168 0.2047 0.2898 0.8533 0.3462 0.4854 0.6024 0.8441 0.1115 0.6318 0.3934 0.1037 0.8380 0.3168 0.7562 0.6624 0.7694 0.3999 0.8570 0.6305 0.8570 0.5539 0.6559 0.2692 0.7082 0.3318 0.6726 0.7220 0.7060 0.8518 0.8229 0.7827 0.2332 0.8546 0.4782 0.6355 0.8571 0.6769 0.8510 0.6440 0.8256 0.8188 0.8524 0.8400 0.8284 0.6436 0.6483 0.7008 0.7214 0.6645 0.7909 0.8468 0.8547 0.8382 0.8168 0.7302 0.3699 0.8312 0.6533 0.6189 0.7083 0.8177 0.3426 0.8571 0.6972 0.8557 0.8421 0.8326 0.8530 0.7691 0.8216 0.8431 0.5921 0.8391 0.8571 0.8410 0.7813 0.6977 0.5071 0.8442 0.7175 0.8203 0.8465 0.2858 0.4379 0.4227 0.3897 0.3949 0.5220 0.3754 0.4008 0.6188 0.5109 0.3025 0.6213 0.4005 0.8483 0.2154 0.4109 0.2280 0.8245 0.4362 0.1172 0.1534 0.7454 0.7891 0.7610 0.7995 0.7949 0.5861 0.8303 0.7395 0.3225 0.2741 0.3845 0.4574 0.4240 0.3108 0.7191 0.3051 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 6 6 6 6 6 6 6 7 6 8 6 1 6 7 6 6 6 6 7 1 1 6 6 6 8 6 6 6 6 6 6 17 17 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 9936.3378 40467.9546 43484.0016 0.99996 0.00931 -0.00003 -0.00931 0.99978 -0.01854 -0.00014 0.01854 0.99983 1 0.00872 0.00214 0.00199 0.18163 0.04460 0.04150 18.45 23.91 35.76 37.11 56.72 63.06 65.99 81.43 94.42 122.40 139.67 151.27 175.22 206.34 232.08 238.83 252.12 265.31 289.78 303.45 336.95 340.62 359.96 363.37 399.10 404.00 427.21 438.56 470.77 486.45 499.93 517.63 559.00 564.77 578.20 624.57 632.47 639.41 660.02 674.35 679.21 704.46 714.97 736.31 742.79 768.41 812.16 823.97 837.80 860.02 881.67 892.49 947.47 965.42 980.28 1006.82 1057.12 1071.89 1126.50 1144.11 1170.95 1222.21 1229.04 1237.81 1242.94 1258.15 1266.41 1274.71 1283.78 1287.45 1300.30 1310.42 1346.82 1363.13 1365.92 1392.29 1409.59 1437.50 1448.02 1462.32 1470.90 1495.92 1503.51 1511.36 1528.79 1530.62 1552.17 1564.89 1567.39 1575.74 1593.12 1599.15 1608.88 1621.06 1624.48 1628.34 1636.02 1653.11 1657.59 1666.19 1701.08 1731.70 1734.48 1766.32 1773.69 1779.21 1780.59 1792.53 1793.15 1832.28 1837.63 1844.22 1869.74 1879.82 1891.65 1899.49 1904.15 1918.70 1929.96 1950.78 1965.04 1983.56 1999.37 2021.23 2021.68 2041.83 2054.07 2080.04 2085.78 2091.28 2093.07 2115.25 2126.33 2143.16 2144.89 2171.79 2186.82 2200.06 2203.73 2206.20 2206.93 2222.97 2228.00 2242.36 2248.24 2257.24 2265.12 2274.62 2286.26 2296.93 2322.04 2332.31 2339.83 2347.78 2357.87 2359.28 2365.22 2368.05 2382.26 2384.25 2395.85 2399.62 2405.70 2414.42 2443.21 2545.10 2550.18 2578.74 2586.37 2639.46 2757.96 2785.08 4529.25 4539.94 4601.73 4604.29 4614.27 4616.26 4636.43 4655.03 4660.52 4671.94 4683.23 4691.32 4699.83 4710.25 4722.53 4725.85 4726.83 4728.45 4765.43 4796.73 4797.78 4807.17 4814.99 4828.93 4837.75 4838.16 4851.55 4870.99 4886.24 4920.49 4923.38 4930.69 5209.97 5352.00 5585.84 0.651501 0.681853 0.682797 0.586346 -2366.364185 -2366.333833 -2366.332888 -2366.429339 3.234982D-04 MUNgauss RevisionA2.0 retrievium 18-Feb-2020 DUDE c1ccc(c(c1)CNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cc(cc(c4)Cl)Cl)N5CCCCC5 C39678260 RHF 6-31G(d) (6D,10F) C1 529.213707 |X|Y|Z| 60.719074 45.573306 139.963483 72.892605 32 6 7 28 4 |36.858105| |13.768070|36.858105| |7.927975|13.694541|36.858105| |6.805878|7.870487|13.709743|36.858105| |7.866565|6.830974|7.908781|13.551978|36.858105| |13.695288|7.957439|6.904270|7.904464|13.737221|36.858105| |5.011327|4.426827|5.000572|7.477496|12.528826|7.585516|36.858105| |4.233768|3.877308|4.366004|6.014453|7.812389|5.713983|13.075157|53.358707| |4.017186|3.549403|3.733531|4.628769|5.925693|5.233917|7.781327|19.235799|36.858105| |4.064894|3.411957|3.415727|4.073388|5.420891|5.372927|6.807689|11.553057|15.836420|73.516695| |3.405254|3.159630|3.327971|3.884430|4.411930|4.021708|5.042613|10.650376|12.501163|14.245536|36.858105| |3.113067|2.996166|3.270722|3.862643|4.155420|3.618500|4.798239|10.268299|8.872943|10.513855|17.544102|0.500000| |2.799880|2.579900|2.644825|2.977978|3.355702|3.212191|3.810987|6.984805|7.419177|11.692036|12.336994|0.245386|36.858105| |2.646377|2.475780|2.497265|2.702926|2.947632|2.900636|3.141768|5.406944|5.197602|8.556640|7.978171|0.180555|12.940551|53.358707| |2.891553|2.775966|2.823319|3.007169|3.175409|3.096181|3.242077|5.598496|5.092278|7.901194|8.087777|0.195776|8.002240|17.890241|36.858105| |3.717870|3.506539|3.584875|3.919926|4.259085|4.109322|4.270398|7.745823|7.415240|10.606544|12.189202|0.246293|7.743345|11.005614|12.389817|36.858105| |4.015296|4.087711|4.402874|4.703691|4.629525|4.252256|4.301498|7.453405|5.805705|8.208586|7.413396|0.201755|4.995305|6.935946|7.412757|12.392575|36.858105| |3.958157|4.197083|4.268904|4.091978|3.890058|3.825092|3.424475|5.362098|4.134168|6.437384|4.830222|0.128896|3.816603|5.686838|5.912789|7.438964|12.491975|36.858105| |4.776023|4.815240|4.387200|4.036883|4.036730|4.348684|3.417773|5.082917|4.031602|6.700338|4.358765|0.109099|3.586517|5.305852|5.035005|6.464684|7.700794|12.686360|53.358707| |4.284815|4.452131|3.969648|3.527860|3.457000|3.753194|2.938649|4.262466|3.324976|5.630537|3.559003|0.091095|3.059600|4.574782|4.206040|4.903849|5.681769|9.186609|25.697153|0.500000| |6.359402|6.429476|5.518350|4.879813|4.880136|5.461419|3.866179|5.524656|4.240475|7.092315|4.269071|0.106856|3.423257|4.809028|4.334796|5.841161|7.082022|9.193566|25.572642|0.327305|0.500000| |4.248338|3.908843|3.548259|3.464877|3.719303|4.122316|3.339802|5.070163|4.364612|7.635305|4.829004|0.112997|4.222250|6.540560|5.989896|7.444539|6.495184|7.631261|17.199315|0.254292|0.254896|36.858105| |4.352332|3.841101|3.638411|3.827338|4.372699|4.709647|4.152957|6.738434|6.519317|11.338846|7.382634|0.152446|5.999934|8.625219|7.490579|12.318737|7.584448|6.505796|10.524085|0.158166|0.198197|12.529656|36.858105| |2.450076|2.269578|2.235805|2.369272|2.591067|2.633702|2.712549|4.412487|4.114389|7.341889|5.319495|0.124090|7.608952|18.880625|7.866912|5.686854|3.990845|3.582581|4.837577|0.088024|0.089151|4.582549|5.517689|36.858105| |2.445823|2.277330|2.208060|2.285255|2.468138|2.556393|2.502937|3.958800|3.569603|6.407664|4.414098|0.105321|5.402689|11.511033|7.047112|5.213214|3.867100|3.722585|5.188076|0.096551|0.092961|5.112239|5.480971|15.839944|73.516695| |2.182326|2.008494|1.980136|2.112556|2.329295|2.367322|2.492459|3.965932|3.635385|6.747329|4.322386|0.104074|6.340535|10.556293|5.028777|4.158892|3.137748|2.823398|3.853394|0.071465|0.073332|3.493215|4.136099|12.714002|14.403671|36.858105| |2.099221|1.913397|1.856346|1.957560|2.167914|2.252587|2.288770|3.513921|3.155282|6.080726|3.506063|0.084818|4.608689|7.116899|3.924216|3.467183|2.720518|2.527763|3.568815|0.067335|0.068538|3.255608|3.696021|7.710882|11.958597|13.719738|36.858105| |1.876840|1.715643|1.670775|1.765389|1.950490|2.016781|2.077553|3.135580|2.742550|5.299980|2.947511|0.073223|3.755814|5.399884|3.117345|2.832685|2.308492|2.147766|3.015325|0.057460|0.058758|2.652873|2.971815|5.089204|8.092639|7.977023|13.802454|36.858105| |1.752717|1.616105|1.594819|1.700049|1.868541|1.897639|2.022208|3.071191|2.651726|5.030760|2.858198|0.072670|3.685626|5.093441|2.930333|2.654684|2.192258|2.010977|2.764165|0.052577|0.054144|2.368321|2.677237|4.457871|6.821368|6.861583|7.906838|13.759079|36.858105| |1.800186|1.672350|1.671156|1.797905|1.967681|1.963925|2.155986|3.355278|2.914662|5.381538|3.250185|0.083670|4.407789|6.012651|3.320125|2.931905|2.395338|2.153077|2.893760|0.054549|0.056464|2.459075|2.833957|5.041170|7.227327|7.975094|6.892019|8.004310|13.781556|36.858105| |1.995289|1.855535|1.859271|2.005800|2.195891|2.182678|2.401532|3.845621|3.439772|6.226551|4.071807|0.102946|6.065547|8.780459|4.364850|3.663334|2.871621|2.538695|3.372954|0.062771|0.065005|2.915343|3.443968|7.551250|9.567852|13.731568|7.908550|6.891524|7.906666|13.780382|36.858105| |1.617452|1.519803|1.537404|1.661650|1.798115|1.765722|1.988904|3.074903|2.576075|4.650141|2.828978|0.075883|3.626517|4.750785|2.789363|2.508086|2.128372|1.908063|2.524646|0.047846|0.049664|2.077270|2.366212|3.650717|5.458471|4.778424|4.233218|4.786937|7.061992|10.972419|7.059559|448.794386| |1.751315|1.596505|1.537276|1.605735|1.769898|1.856946|1.857636|2.724418|2.325698|4.537792|2.417889|0.060602|2.888346|4.105415|2.530421|2.372281|1.996183|1.899471|2.716000|0.052569|0.053375|2.362893|2.556515|3.690258|6.344549|4.778033|7.060496|10.978224|7.065038|4.790315|4.233794|28.405444|448.794386| |4.510716|5.094962|7.719370|13.371716|7.834291|5.147717|6.632680|7.942495|4.269373|6.450952|3.720487|0.109107|2.873026|3.514285|2.857714|3.584775|4.329292|3.660056|4.608422|0.083499|0.106780|2.959362|3.287323|2.235533|3.789159|2.012162|1.844592|1.678352|1.640516|1.754036|1.950737|13.251133|12.179226|53.358707| |3.760757|4.456245|6.535091|7.769353|5.197088|3.962934|4.571240|6.181315|3.611275|5.450370|3.426853|0.103638|2.690393|3.396911|2.836135|3.438512|4.400969|3.856009|4.587274|0.084627|0.103098|2.853540|3.056993|2.156801|3.691298|1.922773|1.753442|1.592613|1.559976|1.675111|1.869191|12.720854|11.542896|17.759715|36.858105| |2.938393|3.295597|4.311104|5.070988|3.991726|3.150438|3.922435|5.524004|3.264954|4.920767|3.176713|0.099706|2.567263|3.217154|2.635609|3.056291|3.726501|3.222914|3.794211|0.070759|0.082267|2.453823|2.655304|2.036162|3.447157|1.840902|1.668068|1.529971|1.519096|1.645358|1.825188|12.725167|11.042489|10.586608|12.477431|36.858105| |2.690685|2.968110|3.777362|4.429781|3.628964|2.900282|3.651450|4.830338|2.867026|4.460108|2.700156|0.082652|2.253876|2.802381|2.230134|2.551338|2.951190|2.610232|3.205913|0.060529|0.069905|2.120809|2.292625|1.806418|3.056000|1.665941|1.527240|1.418581|1.414686|1.521692|1.661988|11.883498|10.336751|8.923284|7.569865|12.457316|36.858105| |2.968360|3.181841|4.037818|5.096470|4.321192|3.324161|4.519008|5.544206|3.164281|4.970980|2.827810|0.084788|2.349669|2.858560|2.234142|2.606344|2.926221|2.549072|3.224562|0.060342|0.071423|2.169192|2.389849|1.848449|3.107627|1.719593|1.584884|1.476601|1.470992|1.575275|1.712864|12.260939|10.784580|10.526853|6.570073|7.586498|12.459485|36.858105| |3.826017|4.197180|5.712674|7.885080|5.982513|4.320882|5.581836|6.235895|3.492436|5.531730|3.021110|0.087888|2.456474|3.000817|2.370430|2.854715|3.255524|2.858134|3.699554|0.068779|0.084450|2.446620|2.687053|1.947456|3.300514|1.793194|1.663272|1.536922|1.512009|1.606352|1.755998|12.291688|11.273733|17.624402|7.884952|6.579643|7.566118|12.490942|36.858105| |17.710398|8.894722|5.633228|4.917197|5.616599|8.889328|4.094746|4.864694|3.542243|6.607896|3.070161|0.077252|2.620817|3.427656|2.714312|3.380806|3.517763|3.583457|6.120111|0.116377|0.159768|4.184860|4.113449|2.391201|4.302929|2.145368|2.100985|1.881928|1.739914|1.765069|1.942902|12.651002|14.304772|4.894009|3.113244|2.523272|2.337644|2.552648|3.169440|0.500000| |8.902226|17.701542|8.911506|5.622094|4.929382|5.645134|3.541262|4.357804|3.002434|5.178294|2.761598|0.073175|2.316820|3.088273|2.547798|3.105898|3.603666|3.912653|6.196780|0.124434|0.162256|3.648202|3.410116|2.111344|3.818741|1.872297|1.797850|1.617029|1.519463|1.564027|1.726878|11.426541|12.189900|5.633462|3.868574|2.953374|2.682068|2.804117|3.559882|0.213741|0.500000| |5.655547|8.942382|17.741487|8.909480|5.627104|4.970626|4.070473|5.044746|3.204029|5.187468|2.967134|0.082841|2.402272|3.130480|2.615663|3.206613|4.007668|4.025157|5.401335|0.103228|0.131970|3.171294|3.171582|2.065543|3.644436|1.833337|1.717458|1.552991|1.489197|1.562874|1.732967|11.635915|11.497110|9.585605|7.176467|4.595540|3.992614|4.033470|5.498828|0.124218|0.216602|0.500000| |8.911596|5.656716|4.968149|5.633593|8.953893|17.716427|7.092376|7.448352|5.420527|11.022180|4.017336|0.097650|3.330119|4.033552|3.053119|3.977430|3.834686|3.432760|5.357855|0.095147|0.130780|4.012533|4.741163|2.736104|4.686199|2.501902|2.411363|2.165546|2.025086|2.076603|2.293462|14.857270|16.077855|5.690020|3.321096|2.770095|2.588997|2.972556|3.680265|0.214911|0.124100|0.107822|0.500000| |4.757042|3.974344|4.181116|5.569460|8.862176|7.282906|17.677442|12.586881|7.398973|13.826727|4.673740|0.118508|3.770067|4.190406|3.066599|3.933400|3.740402|3.073589|4.308641|0.076428|0.098474|3.218265|4.028174|2.721685|4.446807|2.556239|2.383217|2.180430|2.115407|2.230320|2.455397|16.414053|15.751611|6.644612|3.641642|3.219076|3.073897|3.749030|4.445302|0.113323|0.090442|0.096054|0.225087|0.500000| |4.188796|3.914161|4.591562|6.829629|8.771088|5.707550|17.684331|12.567637|5.836729|9.127054|4.235982|0.118268|3.336669|3.785461|2.860755|3.594006|3.711557|3.020097|4.013818|0.071975|0.091201|2.843995|3.407029|2.415357|3.966896|2.250910|2.069755|1.905691|1.878258|2.007742|2.208677|15.176218|13.747037|9.795363|4.772849|4.291101|4.210332|5.666337|6.849582|0.097057|0.089297|0.108563|0.147455|0.303426|0.500000| |3.879389|3.764817|4.443524|6.145344|6.758115|4.881254|9.101979|26.065611|9.377365|10.855394|7.465217|0.236568|4.830703|5.272512|4.175341|5.648123|5.994054|4.152743|5.055386|0.086922|0.110502|3.566000|4.544166|3.108616|4.988873|2.762411|2.423202|2.165156|2.136740|2.356163|2.710271|17.580224|15.082592|9.108178|5.417824|4.949324|4.091945|4.543416|4.937211|0.090807|0.087403|0.108167|0.124414|0.180802|0.223534|0.500000| |2.828040|2.540196|2.555925|2.873139|3.335532|3.285917|3.830419|6.678354|7.321714|13.767309|8.761803|0.177175|17.666834|12.262690|5.992528|6.225323|4.240311|3.398800|4.577882|0.080506|0.090837|4.059671|5.787952|7.237294|9.271757|6.918485|5.258916|4.280064|4.124331|4.785975|6.349227|30.289781|26.072713|3.705896|2.497218|2.364965|2.120854|2.249205|2.371911|0.074574|0.063321|0.063910|0.098044|0.110318|0.092161|0.121530|0.500000| |2.486969|2.327961|2.422740|2.741482|3.030505|2.840634|3.511291|6.364335|6.071655|9.450774|8.775843|0.229343|17.615960|12.217875|6.255478|5.762742|4.260004|3.317961|4.158004|0.073972|0.081549|3.443549|4.517345|6.078156|7.962604|5.700907|4.158880|3.575842|3.707023|4.668157|6.339939|32.720563|21.996369|3.714136|2.580973|2.539115|2.246421|2.329019|2.373662|0.064574|0.058423|0.061962|0.081207|0.096013|0.088553|0.126684|0.301808|0.500000| |2.777291|2.682083|2.671011|2.757105|2.876462|2.879588|2.852001|4.688619|4.118944|6.716567|5.685985|0.141058|5.780043|12.472806|17.700528|8.563948|6.281774|6.018496|7.259855|0.128258|0.121228|6.621571|6.915680|7.678686|14.993191|4.800895|3.916649|3.076376|2.827096|3.119337|4.008859|20.875049|20.417571|3.524584|2.598199|2.397592|2.045682|2.037482|2.172241|0.073783|0.069745|0.069378|0.078828|0.075634|0.070395|0.096493|0.134141|0.132301|0.500000| |2.651710|2.609617|2.722896|2.914037|2.989069|2.831615|3.079672|5.345570|4.567509|6.877003|7.108645|0.205402|6.782867|12.459578|17.523577|8.818911|7.061146|5.544985|5.953509|0.104454|0.106614|4.704309|5.485448|5.979443|9.551928|4.302712|3.385688|2.797329|2.709193|3.120617|4.024533|21.932837|18.374252|3.899116|2.922404|2.786955|2.324479|2.284150|2.376612|0.068518|0.066828|0.071381|0.076473|0.079576|0.077382|0.115835|0.139495|0.168978|0.302055|0.500000| |3.369445|3.507329|3.908472|4.226685|4.014676|3.573937|3.894136|6.814062|5.065174|7.102395|6.710081|0.214137|4.747930|6.584168|6.953666|8.772738|17.557395|8.985132|7.631912|0.127115|0.144039|4.884237|5.501686|3.727339|6.321830|2.985191|2.555441|2.197211|2.123469|2.352914|2.816970|17.126579|15.179350|5.730852|4.538771|4.059390|3.112614|2.987247|3.200549|0.082696|0.087495|0.103000|0.090353|0.093605|0.097508|0.162785|0.108750|0.119259|0.160657|0.218849|0.500000| |4.827257|4.984940|5.675597|6.413599|6.148746|5.280358|5.383746|9.214649|6.435609|8.854688|6.886439|0.188287|4.511268|5.812169|5.463962|8.812052|17.571785|8.950361|9.445251|0.145144|0.208122|5.657348|6.752144|3.456764|5.902304|2.842235|2.513832|2.170756|2.070110|2.242820|2.633201|16.176406|15.266200|7.668120|5.462361|4.303094|3.364195|3.406771|3.947975|0.111422|0.115897|0.136998|0.125465|0.123152|0.125685|0.209580|0.111027|0.108800|0.131396|0.144982|0.303538|0.500000| |3.278696|3.419985|3.444703|3.330444|3.213876|3.185238|2.934545|4.605293|3.627889|5.754863|4.399472|0.118496|3.722453|5.900703|6.384926|6.633404|8.725392|17.622268|12.446387|0.223861|0.180851|7.021086|5.735042|3.784878|7.212996|2.922518|2.600890|2.194506|2.050572|2.201043|2.613229|15.599547|15.513129|4.184632|3.264772|2.854973|2.346351|2.271696|2.485400|0.084987|0.090863|0.092093|0.081779|0.074655|0.073063|0.098756|0.091203|0.090820|0.200111|0.169889|0.213298|0.173537|0.500000| |3.920998|4.452796|4.691438|4.276069|3.812783|3.675779|3.272031|4.947172|3.617647|5.653206|4.026379|0.111682|3.224086|4.658115|4.528562|5.443672|8.778623|17.627096|12.369238|0.223666|0.222942|5.588791|4.891778|2.985376|5.475788|2.440092|2.211494|1.915886|1.809742|1.930632|2.236257|13.970708|13.774876|5.273183|4.305301|3.496597|2.784825|2.661019|3.002131|0.097335|0.118042|0.129057|0.089455|0.080533|0.082012|0.108598|0.080810|0.080278|0.126668|0.124314|0.212376|0.217861|0.301096|0.500000| |3.436216|3.257239|3.031372|2.966213|3.116478|3.350450|2.882341|4.420124|3.784044|6.566756|4.404350|0.105941|4.100749|6.880338|6.492272|6.646133|5.738610|7.000876|12.374785|0.222258|0.180345|17.640437|8.713336|5.033182|10.844577|3.688027|3.416521|2.742728|2.434498|2.532618|3.031879|17.051966|19.482304|3.572307|2.588881|2.280831|1.973000|1.991609|2.201476|0.094608|0.086385|0.077436|0.091258|0.077332|0.069804|0.088028|0.107511|0.094265|0.231085|0.140170|0.128993|0.131957|0.212521|0.143794|0.500000| |4.434559|3.926253|3.400455|3.259144|3.553966|4.150183|3.150066|4.574100|3.880560|7.138521|4.022483|0.095059|3.644522|5.463377|4.583520|5.444168|4.882040|5.594920|12.359080|0.223331|0.222920|17.630619|8.807170|4.030492|8.056927|3.240449|3.154669|2.603918|2.294320|2.330151|2.698449|15.787663|19.160474|3.734455|2.608288|2.243133|1.978219|2.043572|2.320394|0.128761|0.103759|0.083983|0.115053|0.086370|0.074716|0.087803|0.101490|0.084142|0.138729|0.104088|0.107634|0.127207|0.144279|0.126551|0.301377|0.500000| |5.518944|4.538443|4.200961|4.511696|5.538766|6.340789|5.065415|7.845822|7.496215|13.813669|6.824232|0.143743|5.255259|6.772163|5.491485|8.764051|6.755921|5.696937|9.536442|0.146146|0.211422|8.971830|17.618721|4.400392|7.605415|3.587466|3.298396|2.746733|2.499030|2.618985|3.087647|17.877252|19.384309|5.012367|3.277451|2.781717|2.427493|2.589420|2.990851|0.141400|0.107497|0.097680|0.180137|0.137915|0.110034|0.138946|0.148036|0.114341|0.139065|0.123027|0.138146|0.195936|0.132459|0.128130|0.173560|0.218263|0.500000| |3.734741|3.255285|3.071888|3.246161|3.751333|4.077590|3.727081|5.959034|5.966953|11.482896|6.690947|0.136987|6.557153|9.719726|7.023035|8.721807|5.501641|4.877719|7.651138|0.127206|0.145199|9.009701|17.638556|6.907257|12.002958|5.091065|4.598558|3.539406|3.093679|3.235356|3.986789|20.891225|23.982566|3.882214|2.644829|2.358090|2.077201|2.176553|2.408320|0.101380|0.081654|0.075353|0.120040|0.104677|0.086312|0.109825|0.191821|0.132774|0.184497|0.140697|0.122863|0.138461|0.128316|0.107641|0.211900|0.213969|0.306672|0.500000| |2.195251|1.989591|1.903150|1.982440|2.195747|2.323438|2.271567|3.440603|3.075676|5.981896|3.372534|0.080925|4.188982|6.618333|3.882824|3.493312|2.756894|2.625296|3.808959|0.072407|0.072727|3.571873|3.922793|7.180619|13.095658|8.908807|17.775742|8.920949|5.635655|4.966783|5.637502|27.449161|53.778267|2.509836|1.753264|1.649234|1.507786|1.564184|1.657826|0.061779|0.052214|0.048805|0.069219|0.065703|0.056682|0.065742|0.131032|0.102092|0.111658|0.091292|0.070771|0.070708|0.075188|0.063508|0.105111|0.098419|0.096494|0.138508|0.500000| |1.619192|1.496896|1.477973|1.572575|1.722288|1.747922|1.863098|2.789552|2.362121|4.478172|2.497320|0.064346|3.104090|4.222051|2.519584|2.320508|1.959124|1.808720|2.488098|0.047644|0.049047|2.099658|2.343040|3.563854|5.631810|4.950053|5.635425|8.901377|17.768547|8.909275|5.634646|53.809811|53.854600|2.073360|1.448734|1.417005|1.330664|1.385044|1.417768|0.044753|0.039224|0.038468|0.051797|0.054275|0.048504|0.054031|0.095412|0.087694|0.067760|0.065588|0.052929|0.051852|0.051073|0.045684|0.059651|0.056952|0.061611|0.073905|0.124047|0.500000| |1.994401|1.875521|1.905285|2.070019|2.243517|2.188500|2.473349|4.045273|3.580650|6.216096|4.423747|0.116101|6.736239|9.537228|4.730180|3.860143|3.047261|2.640361|3.410708|0.063158|0.065620|2.882913|3.425442|6.915377|8.808864|8.873219|5.627103|4.966387|5.646064|8.951962|17.772621|54.106543|27.450980|2.779190|1.972286|1.947693|1.760615|1.801467|1.828993|0.053352|0.048348|0.049548|0.063077|0.069161|0.063648|0.080657|0.175290|0.220179|0.116274|0.127025|0.085061|0.076982|0.075685|0.064730|0.083230|0.072793|0.085128|0.106225|0.123858|0.124285|0.500000| |3.647000|4.523398|6.660113|6.697544|4.522215|3.656810|3.848550|5.029860|3.064237|4.780387|2.917311|0.086304|2.362336|3.034956|2.523070|2.993537|3.763069|3.521406|4.302593|0.081572|0.097081|2.648136|2.749337|1.964191|3.402556|1.759685|1.622571|1.480138|1.445309|1.539380|1.704465|11.699137|10.839055|12.210951|17.450183|8.883994|6.839918|5.783887|7.082106|0.084876|0.113340|0.236862|0.085134|0.088571|0.111092|0.116258|0.061586|0.062876|0.065551|0.071740|0.106086|0.125018|0.083875|0.111989|0.067077|0.068331|0.081686|0.066642|0.045320|0.037450|0.049604|0.500000| |3.900779|4.647312|6.591610|7.286582|5.117110|4.037824|4.431928|6.396808|3.869360|5.738071|3.833576|0.116629|2.939996|3.777038|3.263875|4.024633|5.605122|4.862038|5.452325|0.099000|0.121403|3.271839|3.473947|2.368776|4.075463|2.070129|1.872934|1.682065|1.638943|1.766111|1.995027|13.285980|12.113115|12.470494|17.555654|8.832712|5.506349|4.900261|5.688076|0.089831|0.112528|0.196901|0.093877|0.098994|0.121155|0.158177|0.074541|0.077349|0.082928|0.094044|0.163265|0.197590|0.110801|0.156191|0.082335|0.081131|0.101687|0.081530|0.052191|0.042008|0.058661|0.302145|0.500000| |2.651998|2.999048|3.802973|4.167372|3.356984|2.768154|3.255054|4.649207|2.877008|4.391143|2.892600|0.090737|2.388614|3.061306|2.530909|2.853848|3.505553|3.141996|3.641538|0.068958|0.077623|2.337894|2.475540|1.949670|3.327266|1.758301|1.594040|1.462837|1.452994|1.573659|1.744371|12.206890|10.577827|7.665050|8.877184|17.543647|8.801724|5.509231|4.922338|0.064317|0.076707|0.116167|0.068245|0.076434|0.096219|0.113066|0.060818|0.065863|0.064772|0.075314|0.108492|0.108026|0.078783|0.096508|0.061246|0.059270|0.070742|0.061298|0.043833|0.037697|0.051806|0.216737|0.213094|0.500000| |2.865896|3.108027|3.934413|4.795539|4.027580|3.155078|4.208784|6.318033|3.671962|5.379769|3.626457|0.118472|2.888216|3.552800|2.897549|3.358446|4.036392|3.321816|3.853479|0.070877|0.082496|2.543420|2.823158|2.207640|3.685484|1.994970|1.785506|1.634640|1.633128|1.787652|1.996127|13.876007|11.670245|9.559119|8.887261|17.518471|8.839652|6.783058|5.745946|0.068676|0.076727|0.111014|0.078355|0.095214|0.127972|0.166413|0.072850|0.080434|0.071733|0.086331|0.125843|0.128048|0.082282|0.097099|0.065907|0.063890|0.081487|0.069859|0.048649|0.042165|0.059810|0.174244|0.215615|0.302329|0.500000| |2.612382|2.940666|3.728678|4.123733|3.328735|2.738712|3.218879|4.181225|2.548657|4.038699|2.410647|0.072536|2.038131|2.572307|2.052621|2.331386|2.703526|2.469963|3.067879|0.058709|0.067070|2.011874|2.133243|1.678396|2.867183|1.548475|1.430952|1.331340|1.322474|1.412749|1.536552|11.010663|9.778132|7.729245|6.782707|8.862603|17.510944|8.855487|6.759487|0.063470|0.075236|0.113837|0.067658|0.076772|0.100630|0.095732|0.053603|0.056065|0.053014|0.059106|0.078348|0.084938|0.061879|0.074229|0.052090|0.052560|0.062699|0.053754|0.039447|0.034647|0.044941|0.200694|0.139439|0.215915|0.173790|0.500000| |2.356320|2.550782|3.125043|3.601201|3.102631|2.542294|3.221721|4.367209|2.649335|4.141303|2.533505|0.078245|2.158573|2.683454|2.113124|2.365400|2.681010|2.372789|2.907498|0.055134|0.062520|1.952091|2.113137|1.732981|2.919992|1.611659|1.474728|1.378141|1.384721|1.494982|1.624531|11.808289|10.029307|6.698150|5.506493|8.813634|17.562645|8.809149|5.505416|0.057786|0.064778|0.090707|0.064343|0.077173|0.102741|0.102187|0.056329|0.060661|0.053824|0.061727|0.079585|0.082694|0.060281|0.069568|0.050990|0.050585|0.061447|0.053814|0.040222|0.036301|0.048028|0.139849|0.123393|0.209521|0.215023|0.303479|0.500000| |2.692614|2.859131|3.497093|4.197424|3.704451|2.977718|3.864776|4.669354|2.760765|4.452402|2.469801|0.073051|2.105234|2.575345|1.990064|2.285874|2.517181|2.238156|2.875495|0.054395|0.063479|1.953102|2.132410|1.687630|2.845858|1.586613|1.474717|1.385156|1.382586|1.472011|1.584409|11.522917|10.196959|7.637639|4.926286|5.510813|8.804242|17.553494|8.888373|0.065463|0.071207|0.097578|0.075270|0.093264|0.132805|0.102522|0.056587|0.058169|0.050861|0.056278|0.070938|0.079860|0.056043|0.064717|0.050062|0.051672|0.064050|0.054615|0.040440|0.036380|0.046051|0.129935|0.107998|0.123321|0.138784|0.216054|0.209039|0.500000| |2.889973|3.000496|3.702500|4.802954|4.378341|3.334360|5.021413|6.330775|3.514039|5.439438|3.099955|0.094213|2.568256|3.058229|2.359460|2.753824|3.022591|2.561103|3.226152|0.059805|0.070886|2.210601|2.489048|1.958996|3.253391|1.832639|1.677019|1.564784|1.568973|1.692160|1.841804|13.235944|11.339327|9.468916|5.711409|6.767450|8.841511|17.523886|8.897092|0.069380|0.072982|0.099500|0.084581|0.114926|0.184558|0.145954|0.068189|0.071537|0.058987|0.067183|0.086226|0.097202|0.063698|0.072808|0.056463|0.057543|0.074801|0.063402|0.045637|0.040983|0.054106|0.132555|0.127433|0.138672|0.197625|0.173772|0.215360|0.302638|0.500000| |4.029569|4.178367|5.315332|7.459192|6.657641|4.770568|6.479445|6.501967|3.629198|5.904013|3.015008|0.085745|2.476159|2.987715|2.318148|2.803030|3.082472|2.700882|3.591455|0.066616|0.082446|2.429195|2.701766|1.953819|3.299502|1.816634|1.696654|1.574243|1.546931|1.634666|1.776758|12.479492|11.593455|12.408249|5.694083|4.912810|5.508100|8.837616|17.613662|0.092921|0.097200|0.133463|0.114728|0.146168|0.236955|0.134290|0.067612|0.066206|0.058975|0.063677|0.082530|0.103227|0.065506|0.077170|0.060327|0.064792|0.085015|0.068029|0.046982|0.040368|0.051037|0.144375|0.127450|0.108073|0.128323|0.139098|0.123427|0.212770|0.216188|0.500000| |3.736261|4.282386|5.839612|6.856004|5.071696|3.970870|4.438624|5.076916|2.997531|4.852194|2.653816|0.076442|2.198797|2.739932|2.174427|2.581667|2.962609|2.705737|3.541871|0.067028|0.081059|2.313167|2.472197|1.801221|3.087248|1.658651|1.550991|1.436019|1.407583|1.485643|1.616955|11.361621|10.625573|12.280618|7.117833|5.770916|6.781882|8.824228|17.445778|0.086945|0.103904|0.168236|0.093602|0.103404|0.140787|0.109870|0.059159|0.058850|0.056203|0.060469|0.080655|0.098030|0.065678|0.080367|0.058045|0.061550|0.075940|0.061675|0.043184|0.036776|0.046560|0.212800|0.144974|0.129326|0.132801|0.197990|0.138856|0.215501|0.173731|0.303367|0.500000| 2365.116658 -14283.009690 5434.636563 -256.206696 -6739.463165 4372.447392 -2367.015773 2.000803 40B4400000000048 4547BA005B204CA4 44C59D9C1C5B603E 4322C08D1D50AA00 383294549C4D9289 4511BAA57795A378