NOSYM ADF 2016 2016-03-08 x86_64_linux_intel / platform_mpi Oct06-2017 11:30:34 Nodes: 1 Procs: 8 SINGLE POINT DFT PBEc PBEx TZ2P TZ2P TZ2P TZ2P TZ2P TZ2P 593.8884999999997 AuxInfo=1/0/N:6,19,30,4,21,28,36,23,34,7,18,31,5,20,29,3,22,27,2,17,26,42,45,41,40,39,43,15,1,14,16;44;12/E:(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)(29,30,31);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,29-1,30-1,31-1;;/rA:45OC3C3C3C3C3C3HHHHVHONOC3C3C3C3C3C3CHHC3C3C3C3C3C3HHCHCHHClClClClClO1Cl/rB:s1;s2;s3;s4;s5;s2s6;;s4;s6;;s1;;s12;;s12;s14;s17;s18;s19;s20;s17s21;s8s13s15s18;s19;s21;s16;s26;s27;s28;s29;s26s30;s28;s30;s11s15s31;s34;s7s15;s36;s36;s22;s3;s29;s5;s27;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) t21.O ADF 2016 Oct06-2017 11:30:32 1 1 Oxygen TZ2P 1s t21.C ADF 2016 Oct06-2017 11:30:31 1 1 Carbon TZ2P 1s t21.H ADF 2016 Oct06-2017 11:30:24 1 1 Hydrogen TZ2P t21.V ADF 2016 Oct06-2017 11:30:27 1 1 Vanadium TZ2P 2p t21.N ADF 2016 Oct06-2017 11:30:25 1 1 Nitrogen TZ2P 1s t21.Cl ADF 2016 Oct06-2017 11:30:29 1 1 Chlorine TZ2P 2p 0.00000000008746 0.00001390132094 0.00001561005065 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 O C C C C C C H H H H V H O N O C C C C C C C H H C C C C C C H H C H C H H Cl Cl Cl Cl Cl O Cl -0.7018 0.4558 0.0187 0.2093 0.0303 0.2411 -0.0161 -0.1874 -0.1513 -0.2073 -0.1278 1.6668 -0.1638 -0.6917 -0.4777 -0.6953 0.3823 0.0397 0.2522 0.0233 0.2124 0.0244 0.4582 -0.2031 -0.1523 0.4535 0.0194 0.2117 0.0282 0.2384 0.0187 -0.1502 -0.2072 0.4870 -0.2002 0.4762 -0.1909 -0.1619 -0.1098 -0.1087 -0.1435 -0.1422 -0.1150 -0.4947 -0.1476 1.8834 1.0740 1.2054 1.1469 1.1953 1.1511 1.2846 1.1063 1.0663 1.1193 1.0383 2.0638 1.0766 1.8970 1.6009 1.8816 1.0974 1.2796 1.1597 1.2149 1.1583 1.2228 1.1128 1.1144 1.0673 1.0891 1.2230 1.1619 1.2108 1.1617 1.2897 1.0655 1.1187 1.1091 1.1192 1.1165 1.1101 1.0770 1.9605 1.9566 1.9581 1.9551 1.9627 1.9820 1.9602 4.7575 2.3494 2.6839 2.5817 2.6801 2.5451 2.6490 0.0749 0.0790 0.0820 0.0831 6.0843 0.0807 4.7338 3.7903 4.7533 2.4005 2.5985 2.5252 2.6675 2.5673 2.6609 2.3536 0.0826 0.0789 2.3373 2.6656 2.5644 2.6666 2.5371 2.6092 0.0787 0.0824 2.3278 0.0749 2.3309 0.0746 0.0785 5.0617 5.0647 5.1002 5.1020 5.0642 4.4748 5.1023 0.0545 0.1127 0.0859 0.0572 0.0881 0.0579 0.0766 0.0062 0.0060 0.0060 0.0064 3.1148 0.0064 0.0552 0.0812 0.0539 0.1119 0.0762 0.0580 0.0882 0.0571 0.0859 0.0712 0.0061 0.0060 0.1119 0.0859 0.0571 0.0883 0.0579 0.0764 0.0060 0.0061 0.0719 0.0062 0.0722 0.0062 0.0063 0.0719 0.0718 0.0702 0.0701 0.0723 0.0332 0.0702 0.0064 0.0081 0.0061 0.0049 0.0062 0.0049 0.0060 0.0000 0.0000 0.0000 0.0000 0.0702 0.0000 0.0058 0.0054 0.0065 0.0079 0.0060 0.0049 0.0062 0.0049 0.0061 0.0042 0.0000 0.0000 0.0082 0.0061 0.0049 0.0062 0.0049 0.0060 0.0000 0.0000 0.0041 0.0000 0.0042 0.0000 0.0000 0.0157 0.0157 0.0150 0.0149 0.0158 0.0046 0.0150 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 O C C C C C C H H H H V H O N O C C C C C C C H H C C C C C C H H C H C H H Cl Cl Cl Cl Cl O Cl -0.618047 0.121557 -0.194126 0.031280 -0.195302 0.037466 0.010862 -0.067435 -0.049215 -0.057062 -0.061006 2.041389 -0.048633 -0.610791 -0.234191 -0.625488 0.099271 0.003257 0.037089 -0.193524 0.029801 -0.198363 0.222383 -0.058865 -0.050363 0.120594 -0.192504 0.031916 -0.192964 0.036989 0.008095 -0.049353 -0.058265 0.217124 -0.069273 0.224877 -0.068141 -0.047338 0.251169 0.248331 0.202240 0.199751 0.251552 -0.688995 0.202253 -0.576370 0.231981 -0.124847 0.110983 -0.143144 0.075620 0.050339 -0.034659 -0.014198 -0.027690 -0.039126 1.586674 -0.006837 -0.594284 -0.242486 -0.593084 0.216422 0.045046 0.074621 -0.142371 0.106877 -0.130799 0.210344 -0.028947 -0.014525 0.223563 -0.123630 0.109956 -0.141248 0.071307 0.047401 -0.010991 -0.028469 0.208770 -0.033068 0.212935 -0.032842 -0.016251 0.037387 0.033043 -0.017066 -0.021216 0.036590 -0.535320 -0.016390 -0.485103 0.206343 -0.044417 -0.043911 -0.022972 -0.149928 -0.027639 -0.031086 0.085283 0.117735 -0.086241 1.631967 -0.008595 -0.660114 -0.230668 -0.607957 0.314965 -0.010735 -0.064978 0.044534 -0.019131 -0.008238 0.215557 0.032366 0.024799 0.242832 -0.009506 0.002290 0.061554 -0.053872 -0.001305 0.027942 0.049251 0.214979 -0.006597 0.236647 -0.034327 -0.042322 -0.010626 -0.004827 -0.108853 -0.040656 -0.029695 -0.559244 -0.105499 -8.41040041 22.91161993 0.98118505 -1.16780798 -10.41911623 9.57820838 -277.7373 259.2189 0.6510 -273.4175 -1.3417 -292.6266 -24.495 2.00 8 A 53.64 11.44 11.00 10.53 2.18 2.12 -1.86 1.85 1.79 1.78 1.60 -1.57 1.57 1.51 1.50 -1.45 1.37 -1.37 1.32 1.09 1.04 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 S S S S P:z P:x P:x S P:y S S P:z S S S P:z S P:x S S P:z -18.623 -13.801 -13.801 -13.801 -5.325 -5.325 4.656 -13.801 -7.115 -13.801 -6.494 4.656 -6.494 -6.494 -13.801 4.656 -6.494 4.656 -6.494 -6.494 -5.325 2.00 2.00 2.00 2.00 0.67 0.67 0.00 2.00 1.00 2.00 1.00 0.00 1.00 1.00 2.00 0.00 1.00 0.00 1.00 1.00 0.67 39 25 24 17 25 17 10 23 39 10 37 23 35 30 12 24 36 17 26 29 24 N C C C C C C C N C H C H H C C H C H H C -23.042 2.00 9 A 16.65 15.30 9.46 9.14 6.56 6.52 5.24 4.60 3.70 3.09 2.98 2.18 2.18 2.16 1.80 1.31 1.09 -1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S S S S S S S S S S S S S S S P:y P:x P:y -13.801 -20.758 -13.801 -13.801 -13.801 -20.758 -13.801 -20.758 -13.801 -13.801 -13.801 -24.021 -20.758 -13.801 -13.801 -13.801 -5.325 4.656 -8.569 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.00 1.67 8 43 6 7 9 41 21 42 10 19 20 1 44 22 5 23 5 10 43 C Cl C C C Cl C Cl C C C O Cl C C C C C Cl -23.025 2.00 10 A 16.04 14.29 10.11 9.08 7.33 5.91 5.66 5.30 3.45 3.16 3.05 2.51 2.01 1.85 1.81 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S -13.801 -20.758 -13.801 -13.801 -20.758 -13.801 -13.801 -20.758 -13.801 -13.801 -13.801 -20.758 -13.801 -24.021 -13.801 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 21 42 19 20 44 22 8 43 6 7 23 41 9 3 18 C Cl C C Cl C C Cl C C C Cl C O C -22.933 2.00 11 A 21.81 19.82 12.67 11.98 8.82 8.03 4.26 2.74 2.16 1.32 1.24 1.09 -1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S S S S S S S S P:x P:y P:x P:x S -13.801 -20.758 -13.801 -13.801 -20.758 -13.801 -13.801 -24.021 -13.801 -5.325 -5.325 -8.569 4.656 -13.801 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 1.67 0.00 2.00 14 45 16 15 40 13 12 2 11 11 13 45 11 21 C Cl C C Cl C C O C C C Cl C C -22.380 2.00 12 A 92.65 1.93 1.36 1.35 1.03 1 1 1 1 1 S D:x2-y2 D:xy P:y D:z2 -24.021 -5.163 -5.163 -43.989 -5.163 2.00 0.60 0.60 2.00 0.60 4 38 38 38 38 O V V V V -22.246 2.00 13 A 41.43 24.31 14.18 6.11 2.46 1.84 1.71 -1.67 1.66 1.40 1.27 1.27 1 1 1 1 1 1 1 2 1 1 1 1 S S S S P:y P:y P:y P:y P:y S P:x S -20.758 -20.758 -13.801 -13.801 -5.325 -8.569 -5.325 4.656 -5.325 -13.801 -5.325 -24.021 2.00 2.00 2.00 2.00 0.67 1.67 0.67 0.00 0.67 2.00 0.67 2.00 41 43 6 8 7 41 8 7 6 9 5 1 Cl Cl C C C Cl C C C C C O -22.244 2.00 14 A 40.94 24.58 13.76 6.63 2.06 1.91 1.68 1.66 -1.28 1.19 1 1 1 1 1 1 1 1 2 1 S S S S P:y P:y P:y S P:y S -20.758 -20.758 -13.801 -13.801 -8.569 -5.325 -5.325 -13.801 4.656 -24.021 2.00 2.00 2.00 2.00 1.67 0.67 0.67 2.00 0.00 2.00 44 42 19 21 44 19 20 22 20 3 Cl Cl C C Cl C C C C O -22.148 2.00 15 A 41.53 24.75 14.46 6.34 2.05 1.91 1.49 1.27 1.02 1 1 1 1 1 1 1 1 1 S S S S P:y P:y S S P:x -20.758 -20.758 -13.801 -13.801 -8.569 -5.325 -13.801 -24.021 -5.325 2.00 2.00 2.00 2.00 1.67 0.67 2.00 2.00 0.67 40 45 16 14 40 16 13 2 15 Cl Cl C C Cl C C O C -21.406 2.00 16 A 16.59 13.03 7.25 6.26 5.98 5.90 5.32 4.44 3.33 2.86 2.64 2.44 1.98 1.60 1.58 1.49 1.44 1.42 1.40 1.27 1.26 1.23 -1.14 1.12 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S S S S S S S S S S P:y P:x S S P:y S P:y S S S P:y P:y S -13.801 -20.758 -13.801 -20.758 -20.758 -13.801 -13.801 -13.801 -20.758 -20.758 -13.801 -13.801 -5.325 -5.325 -13.801 -13.801 -5.325 -20.758 -5.325 -24.021 -13.801 -13.801 4.656 -5.325 -6.494 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 0.00 0.67 1.00 10 43 23 41 42 25 9 12 45 44 5 22 5 8 24 17 6 40 8 1 13 18 5 9 37 C Cl C Cl Cl C C C Cl Cl C C C C C C C Cl C O C C C C H -21.276 2.00 17 A 15.74 14.18 9.54 7.32 7.07 5.96 4.36 3.79 3.59 3.24 2.99 2.05 1.71 1.64 1.48 1.33 1.24 -1.22 1.22 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S S S S S S S S S S P:y P:z P:y S S P:x P:y S S P:y -13.801 -20.758 -13.801 -20.758 -20.758 -13.801 -13.801 -13.801 -20.758 -13.801 -13.801 -5.325 -5.325 -5.325 -13.801 -13.801 -5.325 4.656 -20.758 -24.021 -5.325 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 2.00 2.00 0.67 0.00 2.00 2.00 0.67 23 42 12 44 45 22 17 24 40 18 13 19 21 18 11 10 21 18 43 3 16 C Cl C Cl Cl C C C Cl C C C C C C C C C Cl O C -21.101 2.00 18 A 12.64 10.89 9.30 7.63 6.54 6.16 5.58 4.10 3.25 2.76 2.29 2.18 2.08 2.02 2.01 1.89 1.43 1.40 1.26 1.25 1.21 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S P:y P:x P:y S P:y P:y P:z P:x -20.758 -13.801 -20.758 -20.758 -13.801 -20.758 -13.801 -13.801 -20.758 -13.801 -20.758 -18.623 -13.801 -13.801 -5.325 -5.325 -5.325 -13.801 -5.325 -5.325 -5.325 -5.325 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 45 12 43 40 10 41 13 9 42 11 44 39 23 5 16 14 6 22 5 8 14 8 Cl C Cl Cl C Cl C C Cl C Cl N C C C C C C C C C C -19.903 2.00 19 A 11.08 10.16 8.42 5.75 5.48 4.73 3.96 3.45 2.70 2.50 2.45 2.40 2.39 2.31 2.28 2.24 2.22 2.21 2.12 1.86 1.76 1.41 1.25 1.20 1.19 -1.18 1.17 1.12 1.06 1.02 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 2 1 1 1 1 S S S S S S S S S S S S P:z S P:y S S S P:y S S P:x S P:x P:x P:x S S P:x S -13.801 -13.801 -20.758 -20.758 -13.801 -13.801 -20.758 -13.801 -20.758 -13.801 -13.801 -13.801 -7.115 -6.494 -5.325 -20.758 -13.801 -13.801 -5.325 -6.494 -20.758 -7.115 -6.494 -5.325 -5.325 4.656 -13.801 -13.801 -5.325 -13.801 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 0.67 2.00 2.00 2.00 0.67 1.00 2.00 1.00 1.00 0.67 0.67 0.00 2.00 2.00 0.67 2.00 25 7 41 43 10 20 44 24 42 6 15 23 39 37 6 40 17 8 8 36 45 39 27 10 9 10 19 12 5 21 C C Cl Cl C C Cl C Cl C C C N H C Cl C C C H Cl N H C C C C C C C -19.832 2.00 20 A 9.96 9.84 8.90 7.58 6.55 6.47 5.10 4.43 4.37 3.77 2.54 2.53 2.35 2.30 1.87 1.80 1.77 1.70 1.59 1.56 1.49 1.32 1.13 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S P:x S S S S P:y P:z S P:y P:y S -13.801 -13.801 -13.801 -13.801 -20.758 -20.758 -13.801 -20.758 -20.758 -13.801 -6.494 -6.494 -13.801 -7.115 -13.801 -13.801 -13.801 -6.494 -5.325 -7.115 -6.494 -5.325 -5.325 -6.494 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 2.00 2.00 2.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 17 24 20 15 44 40 23 45 42 12 29 30 19 39 16 21 14 35 19 39 26 21 16 33 C C C C Cl Cl C Cl Cl C H H C N C C C H C N H C C H -19.327 2.00 21 A 10.35 9.70 6.82 6.40 5.77 4.81 4.79 3.62 3.07 2.75 2.72 2.47 2.36 2.18 1.76 1.75 1.72 1.63 1.53 1.49 1.39 1.39 1.36 1.11 1.06 1.03 1.02 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 S S S S S S S S S S S S S S S S P:y S S P:y S P:y S P:x P:y P:x S -13.801 -13.801 -13.801 -13.801 -13.801 -20.758 -20.758 -13.801 -13.801 -20.758 -18.623 -13.801 -13.801 -13.801 -6.494 -20.758 -5.325 -13.801 -6.494 -5.325 -13.801 -5.325 -20.758 -5.325 -5.325 -5.325 -13.801 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 0.67 2.00 1.00 0.67 2.00 0.67 2.00 0.67 0.67 0.67 2.00 7 15 10 12 20 40 41 23 9 44 39 6 16 13 27 45 14 22 32 6 19 8 43 17 21 25 14 C C C C C Cl Cl C C Cl N C C C H Cl C C H C C C Cl C C C C -18.520 2.00 22 A 18.58 8.00 6.30 5.69 4.91 4.38 4.34 4.11 3.28 2.68 2.61 2.45 2.17 2.15 1.92 1.84 1.82 1.79 1.77 1.62 1.61 1.57 1.39 1.05 1.05 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 S S S S S S S S S S S S P:z P:z S S S S S S P:x P:y P:y S P:x -13.801 -13.801 -13.801 -20.758 -13.801 -20.758 -13.801 -6.494 -13.801 -13.801 -13.801 -20.758 -7.115 -5.325 -6.494 -13.801 -13.801 -20.758 -13.801 -24.021 -5.325 -5.325 -5.325 -6.494 -5.325 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 0.67 1.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 1.00 0.67 22 9 19 44 18 42 21 34 24 6 25 41 39 21 28 20 5 43 8 3 8 23 10 37 23 C C C Cl C Cl C H C C C Cl N C H C C Cl C O C C C H C -18.472 2.00 23 A 11.93 6.92 6.74 5.27 5.23 5.18 4.71 3.97 2.73 2.73 2.36 2.31 2.18 2.15 2.11 2.10 2.01 1.92 1.86 1.81 1.57 1.52 1.31 1.29 1.17 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 S S S S S S S S P:y S S S S S S S P:x S S S S S P:y P:x S -13.801 -13.801 -13.801 -13.801 -13.801 -20.758 -13.801 -20.758 -5.325 -6.494 -13.801 -13.801 -13.801 -20.758 -13.801 -24.021 -5.325 -13.801 -13.801 -20.758 -20.758 -6.494 -5.325 -7.115 -6.494 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 1.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 1.00 0.67 1.00 1.00 9 13 5 22 8 43 6 41 10 28 17 18 16 40 15 1 8 19 21 42 44 31 14 39 34 C C C C C Cl C Cl C H C C C Cl C O C C C Cl Cl H C N H -18.382 2.00 24 A 16.38 8.28 6.60 6.48 6.24 5.28 3.77 3.18 2.88 2.51 1.97 1.90 1.59 1.54 1.45 1.37 1.34 1.32 1.31 1.28 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S P:x P:y S S S P:y P:y -13.801 -13.801 -13.801 -20.758 -13.801 -20.758 -6.494 -13.801 -13.801 -24.021 -13.801 -20.758 -13.801 -13.801 -5.325 -5.325 -20.758 -13.801 -13.801 -5.325 -5.325 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 0.67 0.67 13 11 14 45 16 40 31 5 18 2 8 43 17 9 12 14 42 21 20 16 12 C C C Cl C Cl H C C O C Cl C C C C Cl C C C C -18.095 2.00 25 A 10.81 9.83 8.69 4.43 3.75 3.75 3.36 3.28 2.83 2.42 2.35 2.32 2.26 2.07 2.04 1.84 1.74 1.58 1.56 1.51 1.50 1.41 1.33 1.31 1.08 1.06 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 S S S P:z S S S S P:z S S S S S S S S S S P:z P:y P:y S S P:z P:x -13.801 -13.801 -13.801 -7.115 -13.801 -13.801 -20.758 -13.801 -5.325 -6.494 -6.494 -24.021 -13.801 -13.801 -13.801 -6.494 -6.494 -13.801 -13.801 -5.325 -5.325 -5.325 -20.758 -13.801 -9.088 -5.325 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 0.67 1.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 0.67 0.67 0.67 2.00 2.00 1.33 0.67 18 20 24 39 21 25 42 11 19 33 29 3 5 23 7 35 37 15 14 23 23 21 45 17 3 19 C C C N C C Cl C C H H O C C C H H C C C C C Cl C O C -17.943 2.00 26 A 8.54 8.50 7.89 7.50 7.50 6.14 3.98 2.87 2.73 2.62 2.30 2.22 2.22 2.05 2.04 1.82 1.64 1.61 1.58 1.46 1.43 1.41 1.34 1.29 1.23 1.17 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 S S S S S S P:x P:x P:x S S S P:y S S S S P:y P:x S S S S S S P:z -13.801 -13.801 -13.801 -13.801 -13.801 -13.801 -7.115 -5.325 -5.325 -13.801 -20.758 -6.494 -5.325 -6.494 -6.494 -24.021 -6.494 -5.325 -5.325 -13.801 -6.494 -13.801 -6.494 -20.758 -24.021 -5.325 2.00 2.00 2.00 2.00 2.00 2.00 1.00 0.67 0.67 2.00 2.00 1.00 0.67 1.00 1.00 2.00 1.00 0.67 0.67 2.00 1.00 2.00 1.00 2.00 2.00 0.67 11 15 17 7 25 5 39 6 10 14 45 32 12 27 26 2 36 14 16 8 37 12 30 43 1 16 C C C C C C N C C C Cl H C H H O H C C C H C H Cl O C -16.708 2.00 27 A 7.50 3.82 3.62 3.58 3.44 3.32 3.06 2.69 2.38 2.21 1.96 1.92 1.91 1.86 1.84 1.84 1.80 1.75 1.67 1.67 1.63 1.63 1.62 1.61 1.59 1.56 1.55 1.49 1.44 1.41 1.39 1.35 1.30 1.27 1.26 1.25 1.19 1.16 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 1 1 1 1 1 1 S S S S S S S P:x P:z P:x S S P:y S P:x S P:x S S S S P:z S S S S S S P:x S S P:x P:z P:x S S P:y P:x -18.623 -13.801 -13.801 -13.801 -13.801 -13.801 -13.801 -5.325 -5.325 -5.325 -13.801 -6.494 -5.325 -13.801 -5.325 -6.494 -5.325 -6.494 -13.801 -6.494 -6.494 -5.325 -6.494 -6.494 -6.494 -13.801 -13.801 -13.801 -5.325 -13.801 -13.801 -5.325 -5.325 -5.325 -6.494 -13.801 -5.325 -5.325 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 2.00 1.00 0.67 2.00 0.67 1.00 0.67 1.00 2.00 1.00 1.00 0.67 1.00 1.00 1.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67 0.67 1.00 2.00 0.67 0.67 39 17 7 25 15 20 24 17 24 6 10 30 14 23 8 26 10 27 9 36 37 19 35 32 33 13 22 12 5 11 5 9 25 25 29 18 21 16 N C C C C C C C C C C H C C C H C H C H H C H H H C C C C C C C C C H C C C -15.677 2.00 28 A 5.45 4.56 3.51 3.42 3.16 2.94 2.82 2.81 2.47 2.39 2.25 2.24 2.18 2.16 2.07 1.93 1.88 1.87 1.76 1.69 1.64 1.58 1.49 1.40 1.39 1.38 1.37 1.12 1.08 1.08 1.06 1.05 1.03 1.02 1.01 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 1 1 1 S P:x S S S P:y S P:y P:z S S S S P:y S P:y P:x P:x S S P:z P:z P:y S P:y P:z P:y S S P:y P:y S P:x P:y S -13.801 -5.325 -13.801 -13.801 -6.494 -5.325 -20.758 -5.325 -7.115 -13.801 -13.801 -13.801 -6.494 -5.325 -13.801 -5.325 -5.325 -5.325 -13.801 -6.494 -5.325 -5.325 -5.325 -6.494 -5.325 -5.325 -5.325 -13.801 -6.494 -5.325 -5.325 -13.801 -7.115 -8.569 -13.801 2.00 0.67 2.00 2.00 1.00 0.67 2.00 0.67 1.00 2.00 2.00 2.00 1.00 0.67 2.00 0.67 0.67 0.67 2.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 2.00 1.00 0.67 0.67 2.00 1.00 1.67 2.00 6 5 23 10 36 11 41 10 39 25 9 12 28 5 16 7 25 8 20 37 24 22 14 33 18 19 9 7 30 17 21 15 39 41 21 C C C C H C Cl C N C C C H C C C C C C H C C C H C C C C H C C C N Cl C -15.638 2.00 29 A 9.96 6.66 5.82 5.24 4.37 4.30 4.15 3.93 3.61 3.13 2.94 2.68 2.55 2.34 2.06 1.89 1.62 1.37 1.32 1.31 1.27 1.24 1.20 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S P:y P:y S S S S S P:z P:y P:y P:y P:y S P:y P:y P:y P:x S S P:z P:y P:y S P:y -13.801 -5.325 -5.325 -20.758 -6.494 -6.494 -13.801 -13.801 -5.325 -5.325 -8.569 -5.325 -5.325 -13.801 -9.088 -5.325 -7.115 -5.325 -6.494 -13.801 -5.325 -5.325 4.656 -13.801 -5.325 2.00 0.67 0.67 2.00 1.00 1.00 2.00 2.00 0.67 0.67 1.67 0.67 0.67 2.00 1.33 0.67 1.00 0.67 1.00 2.00 0.67 0.67 0.00 2.00 0.67 19 18 23 44 34 35 23 22 18 24 44 21 20 24 3 22 39 20 26 21 21 10 18 20 25 C C C Cl H H C C C C Cl C C C O C N C H C C C C C C -15.489 2.00 30 A 7.30 6.80 5.45 3.82 3.81 3.48 3.37 3.31 2.98 2.96 2.95 2.85 2.78 2.45 2.35 2.26 1.86 1.62 1.57 1.52 1.51 1.44 1.41 1.38 1.33 1.22 1.11 1.06 1.05 1.05 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 2 P:y S S P:y S S P:y P:y S S P:x S S S P:y P:y S P:y P:x S P:y P:y S S P:x P:y P:y S S P:y -5.325 -13.801 -13.801 -5.325 -13.801 -20.758 -5.325 -5.325 -20.758 -6.494 -5.325 -13.801 -6.494 -13.801 -5.325 -8.569 -6.494 -5.325 -5.325 -13.801 -8.569 -5.325 -13.801 -13.801 -5.325 -9.088 -9.088 -13.801 -13.801 4.656 0.67 2.00 2.00 0.67 2.00 2.00 0.67 0.67 2.00 1.00 0.67 2.00 1.00 2.00 0.67 1.67 1.00 0.67 0.67 2.00 1.67 0.67 2.00 2.00 0.67 1.33 1.33 2.00 2.00 0.00 11 16 6 10 12 40 7 14 41 31 5 13 28 9 12 40 26 17 15 17 41 5 8 10 8 2 1 5 15 11 C C C C C Cl C C Cl H C C H C C Cl H C C C Cl C C C C O O C C C -15.325 2.00 31 A 5.70 4.27 3.59 3.29 2.79 2.58 2.57 2.57 2.50 2.25 2.17 2.06 2.04 1.92 1.87 1.84 1.58 1.58 1.57 1.49 1.48 1.46 1.45 1.44 1.37 1.33 1.23 1.21 1.19 1.13 1.13 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 S P:y S P:y P:x S S P:z P:y P:y S P:y P:z P:x S S P:z S S P:y S P:y S S S S S S P:z S P:y -13.801 -5.325 -13.801 -5.325 -5.325 -13.801 -13.801 -5.325 -5.325 -5.325 -20.758 -5.325 -5.325 -5.325 -13.801 -13.801 -7.115 -6.494 -20.758 -5.325 -13.801 -5.325 -13.801 -6.494 -20.758 -13.801 -13.801 -24.021 -9.088 -20.758 -5.325 2.00 0.67 2.00 0.67 0.67 2.00 2.00 0.67 0.67 0.67 2.00 0.67 0.67 0.67 2.00 2.00 1.00 1.00 2.00 0.67 2.00 0.67 2.00 1.00 2.00 2.00 2.00 2.00 1.33 2.00 0.67 21 20 8 23 9 18 16 22 12 7 42 10 19 6 14 19 39 31 40 11 5 15 22 34 43 13 11 3 3 44 13 C C C C C C C C C C Cl C C C C C N H Cl C C C C H Cl C C O O Cl C -15.138 2.00 32 A 5.99 5.53 3.91 3.88 3.79 3.17 2.82 2.44 2.28 2.26 2.25 2.23 2.21 2.16 2.13 2.06 1.90 1.88 1.82 1.80 1.77 1.58 1.47 1.34 1.30 1.29 1.25 1.25 1.20 1.13 1.12 1.08 1.03 1.00 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 1 1 S S P:x S P:x P:y S P:x S S P:x P:x S S P:x P:y P:z S S S S P:z S P:y P:x P:x P:x P:y P:y P:y S P:y S S -13.801 -13.801 -5.325 -13.801 -5.325 -5.325 -13.801 -7.115 -20.758 -20.758 -5.325 -5.325 -13.801 -13.801 -9.088 -5.325 -5.325 -13.801 -13.801 -6.494 -6.494 -5.325 -13.801 -5.325 -9.088 -5.325 -8.569 -8.569 -5.325 -5.325 -24.021 -5.325 -24.021 -6.494 2.00 2.00 0.67 2.00 0.67 0.67 2.00 1.00 2.00 2.00 0.67 0.67 2.00 2.00 1.33 0.67 0.67 2.00 2.00 1.00 1.00 0.67 2.00 0.67 1.33 0.67 1.67 1.67 0.67 0.67 2.00 0.67 2.00 1.00 14 8 9 10 6 15 12 39 43 45 16 13 11 25 1 7 13 15 7 27 32 16 5 5 2 17 45 43 12 9 2 13 1 37 C C C C C C C N Cl Cl C C C C O C C C C H H C C C O C Cl Cl C C O C O H -14.904 2.00 33 A 4.00 3.89 3.84 3.78 3.72 3.43 2.90 2.70 2.63 2.22 2.00 1.97 1.97 1.80 1.70 1.63 1.63 1.62 1.61 1.54 1.52 1.40 1.35 1.33 1.32 1.32 1.25 1.22 1.20 1.17 1.09 1.04 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 S P:z S S S S S S S P:x P:y S P:y P:z S P:x P:y S S P:y P:x S P:z P:z P:z S S P:x S P:y P:y P:x -13.801 -9.088 -6.494 -18.623 -13.801 -13.801 -6.494 -13.801 -6.494 -9.088 -5.325 -6.494 -5.325 -5.325 -20.758 -5.325 -5.325 -20.758 -6.494 -5.325 -5.325 -13.801 -5.325 -5.325 -5.325 -13.801 -13.801 -5.325 -13.801 -7.115 -5.325 -9.088 2.00 1.33 1.00 2.00 2.00 2.00 1.00 2.00 1.00 1.33 0.67 1.00 0.67 0.67 2.00 0.67 0.67 2.00 1.00 0.67 0.67 2.00 0.67 0.67 0.67 2.00 2.00 0.67 2.00 1.00 0.67 1.33 14 3 35 39 21 24 30 17 26 2 20 29 15 19 42 13 24 45 36 18 16 12 17 22 16 23 8 19 11 39 7 1 C O H N C C H C H O C H C C Cl C C Cl H C C C C C C C C C C N C O -13.674 2.00 34 A 13.16 5.61 5.46 5.35 4.89 4.87 4.03 2.89 2.59 2.57 2.49 2.45 2.10 1.86 1.85 1.48 1.29 1.28 1.27 1.14 1.12 1.08 1.07 1.04 1.04 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 P:z S S P:y P:y P:x P:z S D:z2 P:x P:y P:z P:y P:y P:z S P:y P:y S P:y S P:x P:z P:y S P:x P:x -9.088 -6.494 -6.494 -9.088 -5.325 -9.088 -5.325 -24.021 -5.163 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -13.801 -8.569 -7.115 -6.494 4.656 -6.494 4.656 -5.325 -5.325 -13.801 -5.325 -5.325 1.33 1.00 1.00 1.33 0.67 1.33 0.67 2.00 0.60 0.67 0.67 0.67 0.67 0.67 0.67 2.00 1.67 1.00 1.00 0.00 1.00 0.00 0.67 0.67 2.00 0.67 0.67 3 34 33 3 22 3 20 3 38 18 19 23 18 23 18 20 44 39 26 18 29 18 21 20 22 17 20 O H H O C O C O V C C C C C C C Cl N H C H C C C C C C -13.637 2.00 35 A 10.90 9.09 5.42 5.02 4.41 4.36 3.93 3.81 2.79 2.70 2.68 2.67 2.50 2.30 2.05 1.78 1.63 1.41 1.25 1.18 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 P:x P:y P:x P:y S P:z S P:x P:x P:y S P:x P:y P:y P:z P:y P:y P:y P:x S S S -9.088 -9.088 -5.325 -5.325 -6.494 -7.115 -6.494 -5.325 -5.325 -5.325 -24.021 -5.325 -5.325 4.656 -5.325 -8.569 -5.325 -5.325 -5.325 -6.494 -6.494 -13.801 1.33 1.33 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 2.00 0.67 0.67 0.00 0.67 1.67 0.67 0.67 0.67 1.00 1.00 2.00 1 1 7 5 27 39 28 10 8 6 1 9 9 5 17 43 25 10 25 30 37 7 O O C C H N H C C C O C C C C Cl C C C H H C -13.426 2.00 36 A 5.87 5.33 4.09 3.81 3.41 3.39 3.06 3.03 2.83 2.49 2.47 2.38 2.15 2.06 1.81 1.75 1.64 1.63 1.60 1.49 1.42 1.40 1.35 1.34 1.28 1.22 1.20 1.10 1.08 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 P:x P:x S P:y S P:y P:x P:x P:y P:y P:z P:x S P:y P:x P:y P:z P:x P:y P:x P:x P:y P:z P:y P:z S P:y P:x P:z -7.115 -5.325 -6.494 -5.325 -6.494 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -9.088 -6.494 -5.325 -5.325 -7.115 -5.325 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -6.494 -5.325 -5.325 -5.325 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.33 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 39 24 29 25 36 10 6 8 7 8 12 2 30 9 23 39 17 17 21 9 5 41 19 17 22 31 13 13 11 N C H C H C C C C C C O H C C N C C C C C Cl C C C H C C C -13.344 2.00 37 A 8.52 5.15 3.78 3.61 3.24 3.18 2.81 2.66 2.65 2.47 2.35 2.33 2.18 2.09 2.06 1.85 1.52 1.47 1.46 1.39 1.35 1.27 1.26 1.19 1.07 1.05 1.04 1.00 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 P:x P:y P:y S D:xz P:y P:z P:x S P:x S P:x S P:x P:z S S P:z P:x P:x P:y P:z P:y P:z P:x P:y P:y P:z -9.088 -9.088 -5.325 -6.494 -5.163 -5.325 -9.088 -5.325 -6.494 -5.325 -6.494 -5.325 -6.494 -5.325 -5.325 -24.021 -6.494 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -7.115 -5.325 -5.325 -5.325 -5.325 1.33 1.33 0.67 1.00 0.60 0.67 1.33 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 2.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 2 1 13 32 38 12 2 15 31 5 27 6 28 7 15 2 30 17 14 11 9 14 8 39 16 11 7 24 O O C H V C O C H C H C H C C O H C C C C C C N C C C C -13.174 2.00 38 A 5.68 3.45 3.19 2.96 2.79 2.56 2.46 2.36 2.11 2.10 1.87 1.81 1.72 1.71 1.70 1.69 1.65 1.63 1.44 1.43 1.40 1.28 1.25 1.22 1.22 1.19 1.15 1.09 1.06 1.04 1.04 1.03 1.03 1.01 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 1 1 P:y P:z P:y P:x P:y P:x P:z P:y P:y P:y P:x P:x P:x P:y P:y P:x P:x P:z P:z P:z P:y P:y P:z P:z P:x P:x P:y P:y P:x P:y P:y P:y P:y P:y -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 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1.67 25 37 17 39 24 23 39 3 10 10 30 29 9 39 24 3 1 18 8 8 42 12 33 43 21 19 7 44 C H C N C C N O C C H H C N C O O C C C Cl C H Cl C C C Cl -12.494 2.00 41 A 5.98 5.06 4.63 4.04 2.73 2.58 2.36 2.35 2.20 2.01 2.01 1.87 1.63 1.60 1.56 1.55 1.47 1.46 1.28 1.27 1.27 1.27 1.22 1.20 1.18 1.12 1.09 1.07 1.06 1.01 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 P:y P:y P:x P:x P:x P:x P:y P:x P:y S P:x P:z P:x P:x P:y S S S P:y P:z P:x S P:z S S P:z S P:z P:x S -8.569 -9.088 -5.325 -9.088 -7.115 -5.325 -8.569 -8.569 -5.325 -6.494 -5.325 -9.088 -8.569 -9.088 -5.325 -20.758 -13.801 -6.494 -5.325 -5.325 -5.325 -6.494 -5.325 -13.801 -6.494 -5.325 -6.494 -5.325 -5.325 -13.801 1.67 1.33 0.67 1.33 1.00 0.67 1.67 1.67 0.67 1.00 0.67 1.33 1.67 1.33 0.67 2.00 2.00 1.00 0.67 0.67 0.67 1.00 0.67 2.00 1.00 0.67 1.00 0.67 0.67 2.00 43 1 25 2 39 10 41 41 6 32 8 1 43 1 17 43 6 36 8 25 17 37 22 8 35 5 33 19 5 10 Cl O C O N C Cl Cl C H C O Cl O C Cl C H C C C H C C H C H C C C -12.346 2.00 42 A 3.69 3.48 3.37 3.07 2.50 2.48 2.28 2.18 2.15 1.91 1.91 1.76 1.73 1.70 1.69 1.61 1.61 1.59 1.55 1.50 1.47 1.38 1.27 1.26 1.24 1.19 1.17 1.12 1.05 1.03 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 P:z P:y P:z P:y P:y P:x S P:z P:y P:x P:y P:z P:x P:z P:y P:x P:x S P:y P:y P:z P:x P:x S P:x P:y P:x P:y S P:y -7.115 -8.569 -5.325 -7.115 -8.569 -8.569 -6.494 -5.325 -5.325 -5.325 -9.088 -8.569 -5.325 -9.088 -5.325 -9.088 -5.325 -6.494 -5.325 -5.325 -5.325 -8.569 -5.325 -20.758 -5.325 -5.325 -5.325 -5.325 -6.494 -5.325 1.00 1.67 0.67 1.00 1.67 1.67 1.00 0.67 0.67 0.67 1.33 1.67 0.67 1.33 0.67 1.33 0.67 1.00 0.67 0.67 0.67 1.67 0.67 2.00 0.67 0.67 0.67 0.67 1.00 0.67 39 44 24 39 42 42 26 21 14 16 3 42 15 3 10 3 9 36 25 11 16 43 24 42 6 8 19 17 35 7 N Cl C N Cl Cl H C C C O Cl C O C O C H C C C Cl C Cl C C C C H C -12.112 2.00 43 A 8.52 6.31 5.71 5.47 3.37 3.22 2.92 2.69 2.24 2.13 1.87 1.83 1.78 1.77 1.73 1.59 1.58 1.57 1.46 1.45 1.35 1.33 1.25 1.15 1.06 1.04 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 P:x P:y P:y P:x P:z P:x P:y P:y D:xz P:y P:x P:x P:x P:y P:x S S S P:z P:y S S S P:z S P:y -9.088 -8.569 -8.569 -8.569 -8.569 -5.325 -5.325 -9.088 -5.163 -5.325 -9.088 -5.325 -8.569 -8.569 -5.325 -13.801 -20.758 -13.801 -5.325 -5.325 -6.494 -20.758 -13.801 -9.088 -20.758 -5.325 1.33 1.67 1.67 1.67 1.67 0.67 0.67 1.33 0.60 0.67 1.33 0.67 1.67 1.67 0.67 2.00 2.00 2.00 0.67 0.67 1.00 2.00 2.00 1.33 2.00 0.67 2 43 40 45 45 7 8 1 38 17 1 8 43 41 14 12 45 16 14 6 27 43 14 3 40 5 O Cl Cl Cl Cl C C O V C O C Cl Cl C C Cl C C C H Cl C O Cl C -12.018 2.00 44 A 4.61 4.08 3.90 3.69 3.64 3.22 3.22 3.03 2.63 2.52 2.35 2.05 2.02 2.01 2.01 1.92 1.81 1.72 1.63 1.62 1.50 1.47 1.41 1.41 1.36 1.22 1.18 1.16 1.08 1.05 1.04 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 P:z P:z P:y P:y S P:x P:x P:z P:z S S P:z P:y P:x P:y P:y P:x P:x P:z S P:y P:x P:y P:y S P:x P:y P:y P:x P:y P:y -9.088 -5.325 -8.569 -7.115 -6.494 -5.325 -8.569 -8.569 -5.325 -6.494 -6.494 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P:y P:x P:x S P:y S P:y P:x P:z S P:z P:z P:x -8.569 -6.494 -5.325 -5.325 -5.325 -5.325 -9.088 -9.088 -9.088 -8.569 -5.325 -7.115 -8.569 -5.325 -5.325 -20.758 -5.325 -6.494 4.656 -5.325 -5.325 -6.494 -8.569 -5.325 -5.325 1.67 1.00 0.67 0.67 0.67 0.67 1.33 1.33 1.33 1.67 0.67 1.00 1.67 0.67 0.67 2.00 0.67 1.00 0.00 0.67 0.67 1.00 1.67 0.67 0.67 44 34 22 18 19 19 3 2 3 40 11 39 41 19 22 44 16 28 19 14 11 31 45 16 12 Cl H C C C C O O O Cl C N Cl C C Cl C H C C C H Cl C C -11.464 2.00 48 A 5.66 5.36 4.15 3.91 3.66 3.52 3.09 2.98 2.81 2.53 2.33 2.30 2.28 2.21 2.14 2.05 1.97 1.72 1.66 1.54 1.36 1.31 1.26 1.22 1.09 1.07 1.03 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 P:z P:y P:z P:x P:y P:y S S P:y S P:y P:y P:z P:z P:z P:y P:y P:y P:x P:z P:z P:z P:x D:z2 P:z P:x P:z -5.325 -8.569 -9.088 -9.088 -8.569 -8.569 -6.494 -6.494 -5.325 -6.494 -5.325 -5.325 -5.325 -9.088 -5.325 -5.325 -5.325 -9.088 -5.325 -5.325 -5.325 -5.325 -8.569 -5.163 -5.325 -5.325 -5.325 0.67 1.67 1.33 1.33 1.67 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1.43 1.43 1.31 1.26 1.24 1.21 1.21 1.16 1.09 1.09 1.07 1.03 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 P:x P:z P:z P:z P:x P:x P:x P:y P:z P:x P:z P:y S P:x P:x P:z P:z S P:y P:y P:y P:x P:x P:z P:z P:z P:x P:z -9.088 -9.088 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -7.115 -5.325 -5.325 -6.494 -5.325 -8.569 -5.325 -5.325 -6.494 -5.325 -8.569 -5.325 -5.325 -8.569 -9.088 -5.325 -5.325 -5.325 -5.325 1.33 1.33 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.67 0.67 0.67 1.00 0.67 1.67 0.67 0.67 1.67 1.33 0.67 0.67 0.67 0.67 3 1 18 5 18 19 23 19 6 39 17 22 30 20 44 21 10 34 18 44 25 17 42 3 7 8 7 19 O O C C C C C C C N C C H C Cl C C H C Cl C C Cl O C C C C -11.074 2.00 51 A 6.97 6.95 5.75 5.47 5.26 4.04 3.99 3.77 3.37 2.38 2.19 2.11 1.95 1.84 1.78 1.74 1.71 1.54 1.45 1.35 1.19 1.19 1.17 1.08 1.03 1.01 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 P:z P:z P:z P:z P:z P:z S P:x P:x S P:z P:z P:z P:x P:z P:y P:z P:x P:x P:z P:z P:z P:x S S P:y -9.088 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H C C H N C C H C H Cl H C H C C C H C Cl C C -10.875 2.00 53 A 8.55 6.23 4.72 4.27 4.21 3.77 3.40 3.26 3.09 2.71 2.31 2.27 1.88 1.76 1.61 1.59 1.55 1.42 1.41 1.34 1.32 1.25 1.19 1.19 1.14 1.08 1.01 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 S P:y P:y P:y S P:y S P:z P:y S P:z P:z S P:x P:z S P:x P:z S P:y P:x P:x P:y P:x P:y P:y S -6.494 -5.325 -5.325 -5.325 -6.494 -5.325 -6.494 -5.325 -5.325 -6.494 -5.325 -9.088 -6.494 -5.325 -5.325 -6.494 -5.325 -5.325 -6.494 -5.325 -5.325 -9.088 -8.569 -5.325 -5.325 -5.325 -6.494 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.33 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.33 1.67 0.67 0.67 0.67 1.00 32 17 15 13 26 12 31 15 24 35 17 2 27 7 12 33 16 11 30 14 10 2 40 12 16 22 34 H C C C H C H C C H C O H C C H C C H C C O Cl C C C H -10.820 2.00 54 A 5.15 4.14 4.06 3.85 3.72 3.67 3.65 2.83 2.51 2.39 2.35 2.00 1.98 1.90 1.89 1.88 1.83 1.77 1.69 1.59 1.52 1.51 1.41 1.38 1.26 1.21 1.02 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 S S P:x S P:x P:y S P:x P:x P:z P:y P:x P:z P:x P:y S P:z S P:x P:x P:y P:y S P:x P:z P:z P:z -6.494 -6.494 -5.325 -6.494 -7.115 -5.325 -6.494 -5.325 -5.325 -5.325 -8.569 -8.569 -5.325 -5.325 -5.325 -6.494 -9.088 -6.494 -5.325 -8.569 -9.088 -5.325 -6.494 -8.569 -5.325 -5.325 -8.569 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.67 1.67 0.67 0.67 0.67 1.00 1.33 1.00 0.67 1.67 1.33 0.67 1.00 1.67 0.67 0.67 1.67 27 26 7 32 39 25 33 17 15 17 43 45 16 20 17 36 2 30 24 43 1 6 29 42 20 19 45 H H C H N C H C C C Cl Cl C C C H O H C Cl O C H Cl C C Cl -10.643 2.00 55 A 7.13 6.83 5.56 4.88 3.76 3.70 3.50 2.70 2.50 2.36 2.32 2.13 1.87 1.65 1.65 1.63 1.57 1.51 1.48 1.39 1.36 1.24 1.22 1.11 1.06 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 P:y S S S P:z P:z P:y P:x S P:y P:z P:y P:z S P:x S P:y P:y P:z S P:y P:z P:y P:x P:y -5.325 -6.494 -6.494 -6.494 -5.325 -5.325 -8.569 -8.569 -6.494 -5.325 -9.088 -5.325 -5.325 -6.494 -8.569 -6.494 -5.325 -5.325 -5.325 -6.494 -5.325 -5.325 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2 Cl H C H O C C C H N Cl C C C H Cl C C C O Cl H Cl O H V N O -10.176 2.00 57 A 7.17 5.39 5.24 4.58 4.29 4.24 3.76 3.29 3.14 3.06 3.06 2.27 2.20 2.17 1.98 1.85 1.79 1.70 1.54 1.34 1.26 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:y S P:x P:x P:z D:yz P:y P:y P:x P:y P:z P:z P:x P:y P:x S P:z S P:x -9.088 -8.569 -8.569 -5.325 -6.494 -8.569 -5.325 -5.325 -5.163 -8.569 -5.325 -9.088 -9.088 -5.325 -9.088 -5.325 -5.325 -5.325 -6.494 -5.325 -6.494 -5.325 1.33 1.67 1.67 0.67 1.00 1.67 0.67 0.67 0.60 1.67 0.67 1.33 1.33 0.67 1.33 0.67 0.67 0.67 1.00 0.67 1.00 0.67 3 44 42 20 34 45 21 14 38 43 22 3 3 21 4 15 24 13 35 16 33 19 O Cl Cl C H Cl C C V Cl C O O C O C C C H C H C -10.090 2.00 58 A 7.48 6.49 6.21 3.66 3.20 3.05 2.98 2.94 2.88 2.71 2.71 2.61 2.20 2.02 1.88 1.85 1.81 1.78 1.61 1.58 1.54 1.50 1.26 1.22 1.21 1.07 1.06 1.05 1.04 1.01 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 P:x S P:y P:z P:y P:x P:z S P:z P:y P:y S P:x P:z P:z P:x P:y P:x P:y S D:yz P:y 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2.00 79 A 40.78 13.04 11.61 6.72 5.74 4.63 3.53 2.08 1.23 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:x P:x P:y P:y P:z P:y -8.569 -8.569 -8.569 -8.569 -8.569 -8.569 -8.569 -8.569 -5.325 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.67 41 41 44 44 43 43 42 42 7 Cl Cl Cl Cl Cl Cl Cl Cl C -7.706 2.00 80 A 36.05 13.51 11.56 10.42 4.70 1.43 1.15 1.11 1.11 1.08 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:x P:y P:x P:z P:y P:z P:x -8.569 -8.569 -8.569 -8.569 -8.569 -8.569 -8.569 -8.569 -8.569 -8.569 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 44 41 42 44 41 42 45 43 40 43 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.617 2.00 81 A 41.65 29.75 13.53 4.09 1 1 1 1 P:x P:z P:y P:y -8.569 -8.569 -8.569 -8.569 1.67 1.67 1.67 1.67 40 40 45 40 Cl Cl Cl Cl -7.402 2.00 82 A 35.80 15.80 8.80 6.78 5.77 4.26 1.44 1.40 1.05 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:y P:y P:y D:xz P:x -9.088 -9.088 -9.088 -9.088 -9.088 -9.088 -5.325 -5.163 -8.569 1.33 1.33 1.33 1.33 1.33 1.33 0.67 0.60 1.67 4 3 3 1 1 2 23 38 40 O O O O O O C V Cl -7.204 2.00 83 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2.29 2.21 2.11 2.03 2.03 1.36 1.32 1.31 1.24 1.21 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:x P:z P:z P:y P:x S P:x P:z P:x P:z P:x -5.325 -8.569 -5.325 -5.325 -5.325 -8.569 -8.569 -5.325 -8.569 -7.115 -5.325 -6.494 -5.325 -5.325 -8.569 -5.325 -7.115 0.67 1.67 0.67 0.67 0.67 1.67 1.67 0.67 1.67 1.00 0.67 1.00 0.67 0.67 1.67 0.67 1.00 7 41 10 9 6 43 44 15 40 39 20 37 15 8 40 12 39 C Cl C C C Cl Cl C Cl N C H C C Cl C N -6.716 2.00 86 A 37.95 7.30 5.24 4.77 4.26 3.71 3.63 2.97 2.66 2.56 -1.72 1.66 1.40 1.37 1.33 1.10 1.08 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:y P:y S S S S P:x P:x P:y P:y P:y P:z P:z P:y P:y P:z P:y -7.115 -9.088 -6.494 -6.494 -6.494 -18.623 -7.115 -9.088 -9.088 -9.088 7.779 -9.088 -8.569 -5.325 -9.088 -5.325 -5.325 1.00 1.33 1.00 1.00 1.00 2.00 1.00 1.33 1.33 1.33 0.00 1.33 1.67 0.67 1.33 0.67 0.67 39 2 35 36 26 39 39 1 4 3 39 3 41 24 1 9 12 N O H H H N N O O O N O Cl C O C C -6.558 2.00 87 A 10.18 7.43 6.92 6.47 6.25 5.29 4.41 4.33 4.25 4.18 3.84 3.09 2.83 2.77 2.48 2.33 2.09 1.83 1.63 1.14 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:z P:x P:x P:x P:x P:z P:x P:x P:z P:z P:x P:z P:x P:z P:x P:z P:z S S -5.325 -8.569 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -6.494 -6.494 0.67 1.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 1.00 1.00 15 40 15 12 20 22 40 23 13 12 44 20 16 13 22 19 44 16 23 19 29 30 C Cl C C C C Cl C C C Cl C C C C C Cl C C C H H -6.203 2.00 88 A 9.79 7.59 7.29 4.77 4.60 4.44 4.42 3.58 3.40 3.32 2.47 2.43 2.14 2.14 2.04 1.94 1.76 1.60 1.49 1.47 1.34 1.31 1.21 1.13 1.10 1.07 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 P:z P:z P:z D:z2 P:z P:z P:z P:z P:x P:z P:x P:x P:x P:z P:z P:z D:xy P:x P:z P:z P:z P:x P:x P:z P:z P:x -5.325 -8.569 -5.325 -5.163 -5.325 -8.569 -5.325 -9.088 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -8.569 -5.325 -5.163 -8.569 -5.325 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C Cl C O O V Cl C Cl C C C C -6.041 2.00 90 A 7.72 7.56 5.86 5.70 5.21 4.57 4.48 4.47 4.01 4.00 3.92 3.61 3.60 3.36 3.17 2.76 2.65 2.47 2.24 2.23 1.90 1.83 1.68 1.52 1.03 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 P:z P:z P:z P:z P:z P:x P:z P:z P:x P:z P:x P:z P:z P:z D:xz P:x P:z P:x P:z P:x P:z P:z P:z P:x P:x -9.088 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -9.088 -5.325 -8.569 -8.569 -5.325 -8.569 -5.325 -5.163 -5.325 -5.325 -8.569 -8.569 -5.325 -5.325 -5.325 -5.325 -9.088 -5.325 1.33 0.67 0.67 1.67 0.67 0.67 0.67 1.33 0.67 1.67 1.67 0.67 1.67 0.67 0.60 0.67 0.67 1.67 1.67 0.67 0.67 0.67 0.67 1.33 0.67 2 11 14 45 5 11 8 1 14 43 45 13 40 16 38 16 6 40 41 13 10 9 12 2 12 O C C Cl C C C O C Cl Cl C Cl C V C C Cl Cl C C C C O C -4.096 0.00 91 A 46.33 9.17 7.46 5.56 2.67 2.47 2.40 2.24 1.68 1.45 1.39 1.21 1 1 1 1 1 1 1 2 1 2 2 1 D:xz D:x2-y2 D:z2 D:xy P:x P:z P:x P:x P:z P:z D:xz P:z -5.163 -5.163 -5.163 -5.163 -9.088 -9.088 -9.088 -0.956 -9.088 -0.956 7.885 -5.325 0.60 0.60 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1 1 1 1 1 D:x2-y2 D:xz D:xy P:x D:z2 P:x P:y P:z P:y D:yz P:z P:x P:z P:x P:x P:z P:z P:x -5.163 -5.163 -5.163 -9.088 -5.163 -9.088 -9.088 -9.088 -9.088 -5.163 -5.325 -9.088 -5.325 -5.325 -5.325 -5.325 -9.088 -5.325 0.60 0.60 0.60 1.33 0.60 1.33 1.33 1.33 1.33 0.60 0.67 1.33 0.67 0.67 0.67 0.67 1.33 0.67 38 38 38 4 38 2 2 4 4 38 12 1 14 21 12 11 3 14 V V V O V O O O O V C O C C C C O C -2.477 0.00 95 A 8.85 7.63 6.68 6.27 5.36 5.10 4.69 4.50 4.01 3.68 3.60 3.50 3.47 2.94 2.92 2.38 2.36 1.89 1.84 1.61 1.49 1.38 1.37 -1.08 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:z P:x P:z P:x P:z P:z P:x P:z P:x P:z P:z P:z P:x P:z P:x P:z P:x P:z P:z P:x P:z S S P:x P:x P:y -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -6.494 -18.623 4.656 -5.325 -5.325 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 2.00 0.00 0.67 0.67 7 20 10 23 15 9 22 12 19 6 13 20 15 23 12 16 13 19 22 16 5 30 39 23 18 20 C C C C C C C C C C C C C C C C C C C C C H N C C C -2.118 0.00 96 A 15.78 14.74 14.71 14.49 4.85 4.21 -3.10 2.60 2.48 -2.35 2.30 2.09 1.90 1.90 1.85 1.72 1.63 -1.28 1.27 1.25 -1.13 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 P:z P:z P:z P:z P:x P:x P:z P:z P:z P:z P:x P:z P:x P:z P:x P:z P:x P:z S P:z P:z -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 4.656 -5.325 -5.325 4.656 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 4.656 -6.494 -5.325 4.656 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.67 0.67 0.00 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.00 1.00 0.67 0.00 10 7 6 9 19 22 10 16 13 6 23 19 20 41 13 22 16 7 37 23 9 C C C C C C C C C C C C C Cl C C C C H C C -1.984 0.00 97 A 7.14 6.90 6.83 6.15 4.96 4.85 4.64 4.46 3.64 3.59 3.56 3.56 2.89 2.75 2.68 2.66 2.55 2.48 2.25 1.91 1.39 1.39 1.35 1.32 -1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:z P:z P:x P:x P:z P:z P:z P:z D:x2-y2 P:x P:z P:z P:z P:x P:y P:x P:z P:x P:x D:xy P:x D:z2 P:z P:x P:x -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.163 -5.325 -5.325 -5.325 -5.325 -5.325 -9.088 -5.325 -5.325 -5.325 -5.325 -5.163 -5.325 -5.163 -5.325 -9.088 4.656 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.60 0.67 0.67 0.67 0.67 0.67 1.33 0.67 0.67 0.67 0.67 0.60 0.67 0.60 0.67 1.33 0.00 9 6 18 21 14 11 5 8 38 14 16 13 21 11 4 13 18 20 16 38 23 38 20 3 21 C C C C C C C C V C C C C C O C C C C V C V C O C -1.855 0.00 98 A 9.82 8.58 7.77 7.23 6.76 6.63 6.32 6.19 6.18 5.62 4.63 3.58 3.43 3.09 2.52 2.51 1.44 -1.44 -1.39 1.25 -1.21 -1.09 -1.06 -1.06 -1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 2 2 P:z P:z P:z P:x P:x P:x P:z P:x P:x P:x P:x P:x P:z P:z P:z P:z S P:z P:z P:y P:x P:x P:z P:x P:x -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -6.494 4.656 4.656 -5.325 4.656 4.656 4.656 4.656 4.656 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 15 12 16 22 19 23 13 12 15 20 16 13 22 19 20 23 30 12 16 19 12 23 15 19 22 C C C C C C C C C C C C C C C C H C C C C C C C C -1.632 0.00 99 A 20.34 18.26 8.91 6.19 6.14 -4.36 2.95 2.64 2.61 2.40 2.19 -2.14 2.03 1.96 1.65 1.58 1.52 1.45 1.34 1.27 1.20 1.02 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z D:yz P:x D:z2 P:z P:z P:z P:z P:x P:x P:z P:z P:z P:x P:z P:x D:xz -5.325 -5.325 -5.325 -5.325 -9.088 4.656 -5.163 -5.325 -5.163 -5.325 -5.325 4.656 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.163 0.67 0.67 0.67 0.67 1.33 0.00 0.60 0.67 0.60 0.67 0.67 0.00 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.60 8 5 7 9 1 8 38 21 38 10 14 5 43 11 14 6 15 18 20 11 18 38 C C C C O C V C V C C C Cl C C C C C C C C V -1.360 0.00 100 A 9.23 6.59 6.21 5.66 5.42 5.06 4.87 4.81 4.35 3.79 3.42 3.24 3.18 3.11 -2.37 2.15 2.14 1.83 1.72 1.66 1.66 1.57 -1.44 1.32 -1.32 1.18 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 P:x P:x P:z P:z P:x D:xz D:z2 P:x P:x P:z P:z P:x P:z P:x P:x P:z P:z P:x P:y P:z P:z P:x P:x P:y P:z P:z P:x P:z -5.325 -5.325 -5.325 -5.325 -5.325 -5.163 -5.163 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -9.088 4.656 -9.088 -5.325 -9.088 -9.088 -9.088 -5.325 -5.325 4.656 -5.325 4.656 -5.325 -5.325 -5.325 0.67 0.67 0.67 0.67 0.67 0.60 0.60 0.67 0.67 0.67 0.67 0.67 0.67 1.33 0.00 1.33 0.67 1.33 1.33 1.33 0.67 0.67 0.00 0.67 0.00 0.67 0.67 0.67 21 18 11 14 11 38 38 14 22 18 21 20 13 3 21 2 15 2 4 3 22 13 11 18 14 20 15 16 C C C C C V V C C C C C C O C O C O O O C C C C C C C C -1.226 0.00 101 A 10.86 6.34 5.71 4.04 3.49 3.26 2.95 2.85 2.72 2.62 2.29 2.22 1.99 1.86 1.55 1.48 1.47 1.47 1.47 1.41 1.36 1.29 -1.29 1.28 1.26 1.23 1.23 1.23 1.21 -1.19 1.13 1.10 1.08 1.07 -1.02 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 D:x2-y2 D:xy P:y P:y P:y P:y P:z S P:y P:y P:x P:z P:y S P:z S S P:z P:z S S P:x S P:z S D:z2 P:z P:x P:x P:x P:x P:x P:x P:x P:z -5.163 -5.163 -9.088 -8.569 -8.569 -8.569 -5.325 -4.707 -5.325 -5.325 -5.325 -9.088 -5.325 -13.801 -5.325 -6.494 -13.801 -5.325 -9.088 -6.494 2.470 -5.325 6.048 -5.325 -13.801 -5.163 -5.325 -8.569 -8.569 4.656 -5.325 -9.088 -9.088 -8.569 4.656 0.60 0.60 1.33 1.67 1.67 1.67 0.67 2.00 0.67 0.67 0.67 1.33 0.67 2.00 0.67 1.00 2.00 0.67 1.33 1.00 0.00 0.67 0.00 0.67 2.00 0.60 0.67 1.67 1.67 0.00 0.67 1.33 1.33 1.67 0.00 38 38 4 41 44 43 14 38 6 19 11 2 8 8 13 33 6 8 1 27 37 6 41 5 21 38 21 43 42 6 8 4 2 41 14 V V O Cl Cl Cl C V C C C O C C C H C C O H H C Cl C C V C Cl Cl C C O O Cl C -1.120 0.00 102 A 9.06 7.94 6.11 4.88 4.65 4.25 3.90 3.77 3.72 3.71 3.58 3.31 3.25 3.18 3.17 3.13 3.11 2.91 2.64 2.34 1.95 1.73 -1.58 1.50 1.41 1.39 -1.38 -1.38 -1.30 1.29 -1.26 1.16 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 1 2 1 1 P:y P:y P:y P:y P:y S S P:x P:z P:x S P:y S P:x P:x P:z S S P:y S P:x D:xy S S S P:x S S S S S P:y S -8.569 -8.569 -8.569 -5.325 -5.325 -13.801 -13.801 -8.569 -8.569 -5.325 -6.494 -8.569 -6.494 -8.569 -5.325 -5.325 -13.801 -13.801 -5.325 -6.494 -5.325 10.352 11.837 -6.494 -20.758 -8.569 6.048 6.048 6.048 -20.758 11.837 -5.325 -20.758 1.67 1.67 1.67 0.67 0.67 2.00 2.00 1.67 1.67 0.67 1.00 1.67 1.00 1.67 0.67 0.67 2.00 2.00 0.67 1.00 0.67 0.00 0.00 1.00 2.00 1.67 0.00 0.00 0.00 2.00 0.00 0.67 2.00 43 44 41 19 8 8 21 42 42 8 27 42 33 43 21 21 19 6 6 28 6 43 8 34 43 41 43 42 44 42 21 21 44 Cl Cl Cl C C C C Cl Cl C H Cl H Cl C C C C C H C Cl C H Cl Cl Cl Cl Cl Cl C C Cl -1.058 0.00 103 A 5.34 4.48 3.62 3.53 3.41 3.38 3.31 3.12 2.85 2.70 2.59 2.52 2.40 2.31 2.27 2.25 2.18 2.12 2.05 1.93 1.90 1.89 1.85 1.83 1.79 1.77 1.70 1.67 1.52 1.44 1.40 1.40 1.39 1.23 1.20 1.15 1.11 1.09 1.06 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 P:y D:x2-y2 P:y P:y P:z P:y P:x D:xy P:y P:y S P:z P:z S P:x P:y P:y P:x P:y D:z2 S P:x S S S S S S S S S S P:y S P:x S S S D:xy S -8.569 -5.163 -8.569 -9.088 -5.325 -8.569 -8.569 -5.163 -5.325 -5.325 -13.801 -8.569 -5.325 -13.801 -8.569 -8.569 -8.569 -5.325 -5.325 -5.163 -6.494 -8.569 -6.494 -6.494 2.470 -6.494 2.470 2.470 -13.801 -6.494 -13.801 2.470 -5.325 -13.801 -5.325 -13.801 -6.494 -6.494 10.352 -6.494 1.67 0.60 1.67 1.33 0.67 1.67 1.67 0.60 0.67 0.67 2.00 1.67 0.67 2.00 1.67 1.67 1.67 0.67 0.67 0.60 1.00 1.67 1.00 1.00 0.00 1.00 0.00 0.00 2.00 1.00 2.00 0.00 0.67 2.00 0.67 2.00 1.00 1.00 0.00 1.00 43 38 40 4 21 44 42 38 8 16 21 42 14 8 45 42 41 8 19 38 28 43 33 34 35 27 36 26 19 32 14 28 21 16 21 6 35 26 43 36 Cl V Cl O C Cl Cl V C C C Cl C C Cl Cl Cl C C V H Cl H H H H H H C H C H C C C C H H Cl H -1.037 0.00 104 A 11.15 10.17 10.04 8.62 7.81 6.45 5.61 4.47 3.29 3.05 2.76 2.62 -2.26 2.23 -2.21 2.10 1.90 -1.73 -1.72 -1.62 1.49 1.47 -1.44 1.31 1.25 1.11 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 2 1 1 2 1 1 1 P:y P:x P:x P:y P:z S S S P:z S D:x2-y2 D:xz S S S P:y D:xy S P:x P:y S D:z2 S P:y D:x2-y2 P:z -8.569 -5.325 -8.569 -5.325 -8.569 -13.801 -6.494 -13.801 -5.325 -6.494 -5.163 10.352 11.837 -20.758 6.048 -9.088 -5.163 6.048 4.656 4.656 -20.758 -5.163 11.837 -8.569 10.352 -5.325 1.67 0.67 1.67 0.67 1.67 2.00 1.00 2.00 0.67 1.00 0.60 0.00 0.00 2.00 0.00 1.33 0.60 0.00 0.00 0.00 2.00 0.60 0.00 1.67 0.00 0.67 40 14 45 16 45 14 32 16 14 31 38 45 14 45 45 4 38 40 14 16 40 38 16 45 40 21 Cl C Cl C Cl C H C C H V Cl C Cl Cl O V Cl C C Cl V C Cl Cl C -0.739 0.00 105 A 15.66 13.29 12.13 10.00 8.82 7.48 6.03 5.10 4.54 4.45 3.77 3.47 3.19 -3.17 3.07 2.46 -2.41 -2.04 1.91 1.75 1.75 1.71 -1.59 1.57 -1.45 -1.45 -1.40 -1.35 -1.19 -1.18 1.16 1.06 -1.05 -1.02 1.01 2 2 2 2 2 1 1 1 1 1 1 2 1 2 1 1 2 2 2 2 1 1 2 1 2 2 2 2 2 2 1 1 2 2 1 S S S S S S S S S D:x2-y2 S S D:xy P:y P:y P:y P:y P:y S S P:y S P:y D:z2 P:y S P:x P:y S P:x P:y P:y P:y P:y S 2.470 2.470 2.470 2.470 2.470 -6.494 -6.494 -6.494 -6.494 -5.163 -6.494 2.470 -5.163 4.656 -9.088 -7.115 4.656 4.656 2.470 2.470 -8.569 -6.494 4.656 -5.163 4.656 -4.707 4.656 4.656 11.837 4.656 -8.569 -5.325 4.656 4.656 -6.494 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.60 1.00 0.00 0.60 0.00 1.33 1.00 0.00 0.00 0.00 0.00 1.67 1.00 0.00 0.60 0.00 2.00 0.00 0.00 0.00 0.00 1.67 0.67 0.00 0.00 1.00 35 36 26 34 28 35 36 26 34 38 28 31 38 24 4 39 22 17 37 30 44 31 25 38 23 38 9 12 24 25 41 24 9 18 37 H H H H H H H H H V H H V C O N C C H H Cl H C V C V C C C C Cl C C C H -0.294 0.00 106 A 11.85 9.25 8.79 7.88 7.84 6.43 6.19 5.40 5.37 4.76 4.38 -4.28 4.18 -3.70 -3.63 3.33 3.25 -3.02 2.89 2.87 -2.02 -1.89 1.79 1.78 1.73 1.70 1.67 1.59 1.49 1.46 1.44 -1.40 1.40 1.39 -1.33 -1.27 -1.25 -1.20 -1.15 -1.15 1.09 1.08 1.04 1.03 1.03 -1.02 -1.01 2 1 2 2 1 1 1 1 1 1 2 2 1 2 2 2 1 2 1 1 2 2 1 2 1 1 2 1 1 1 1 2 2 1 2 2 2 2 2 2 1 1 1 1 1 2 2 S S S S S P:y S P:y P:y P:y S P:y S P:y S S P:y P:y S P:y S P:y P:x S S S S S P:y S P:y P:x S P:y S P:z P:x P:x P:y P:y S P:x S P:y S S P:z 2.470 -6.494 2.470 2.470 -6.494 -5.325 -6.494 -8.569 -8.569 -5.325 2.470 4.656 -6.494 4.656 6.048 2.470 -8.569 4.656 -6.494 -5.325 6.048 4.656 -8.569 2.470 -13.801 -13.801 2.470 -6.494 -8.569 -20.758 -5.325 4.656 2.470 -5.325 6.048 4.656 4.656 4.656 4.656 4.656 -6.494 -5.325 -20.758 -5.325 -13.801 11.837 4.656 0.00 1.00 0.00 0.00 1.00 0.67 1.00 1.67 1.67 0.67 0.00 0.00 1.00 0.00 0.00 0.00 1.67 0.00 1.00 0.67 0.00 0.00 1.67 0.00 2.00 2.00 0.00 1.00 1.67 2.00 0.67 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.67 2.00 0.67 2.00 0.00 0.00 28 28 34 31 34 6 31 44 41 19 36 22 36 13 41 37 40 9 26 16 44 6 41 26 6 19 27 37 43 41 9 23 29 8 40 17 24 9 10 19 29 6 44 22 16 8 25 H H H H H C H Cl Cl C H C H C Cl H Cl C H C Cl C Cl H C C H H Cl Cl C C H C Cl C C C C C H C Cl C C C C -0.176 0.00 107 A 13.69 10.78 10.24 8.75 6.94 6.03 -4.71 4.33 3.99 3.09 3.09 2.83 -2.63 2.61 2.40 -2.39 2.38 2.00 1.88 1.79 -1.75 1.59 1.51 1.51 1.46 -1.46 1.43 -1.40 -1.38 1.36 1.33 1.33 1.30 1.29 -1.25 1.24 -1.14 -1.08 1.04 -1.01 -1.01 2 2 1 1 1 1 2 1 1 1 3 2 2 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 2 1 2 1 1 1 2 2 2 2 1 2 2 S S S S P:y P:y P:z P:y P:y S S S P:y P:y S P:z P:y P:x S P:z S P:y S S P:x P:y S P:y P:y P:x S S D:x2-y2 S P:x S P:y S S S S 2.470 2.470 -6.494 -6.494 -8.569 -5.325 4.656 -5.325 -8.569 -6.494 1.094 2.470 4.656 -5.325 -13.801 4.656 -5.325 -5.325 -13.801 -8.569 6.048 -8.569 -4.707 -6.494 -8.569 4.656 -6.494 4.656 4.656 -8.569 2.470 -6.494 10.352 -13.801 4.656 2.470 4.656 11.837 -20.758 11.837 6.048 0.00 0.00 1.00 1.00 1.67 0.67 0.00 0.67 1.67 1.00 0.00 0.00 0.00 0.67 2.00 0.00 0.67 0.67 2.00 1.67 0.00 1.67 2.00 1.00 1.67 0.00 1.00 0.00 0.00 1.67 0.00 1.00 0.00 2.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 30 37 30 37 44 19 17 6 41 35 38 31 25 8 19 25 21 21 6 42 42 43 38 31 42 8 28 21 24 41 33 34 44 21 25 32 9 19 44 6 43 H H H H Cl C C C Cl H V H C C C C C C C Cl Cl Cl V H Cl C H C C Cl H H Cl C C H C C Cl C Cl -0.111 0.00 108 A 8.97 8.50 6.79 5.92 5.80 4.54 3.96 -3.73 3.65 3.63 3.42 3.42 -3.13 2.71 2.34 2.34 -2.31 2.25 2.24 2.24 2.23 -2.12 2.04 2.03 -1.96 1.92 1.87 1.86 1.81 1.67 -1.64 1.59 -1.46 1.34 1.29 -1.26 -1.21 -1.19 1.18 1.12 1.11 1.11 -1.08 1.04 -1.01 2 1 2 1 1 1 1 2 1 1 1 1 2 1 3 1 2 1 2 1 1 2 1 2 2 1 2 1 1 1 2 1 2 2 1 2 2 2 1 1 1 1 2 1 2 S P:y S P:y S P:y P:x S S P:y P:x S P:x S S P:z P:y P:y S S P:y S P:y S S P:z S P:y S D:x2-y2 S P:x S S S P:y P:x P:y P:y P:x P:x S P:x D:xz S 2.470 -8.569 2.470 -5.325 -6.494 -5.325 -5.325 6.048 -6.494 -5.325 -8.569 -6.494 4.656 -13.801 1.094 -8.569 4.656 -8.569 2.470 -6.494 -8.569 6.048 -8.569 2.470 6.048 -5.325 -4.707 -5.325 -13.801 10.352 11.837 -5.325 6.048 2.470 -20.758 4.656 4.656 4.656 -5.325 -5.325 -8.569 -20.758 4.656 10.352 11.837 0.00 1.67 0.00 0.67 1.00 0.67 0.67 0.00 1.00 0.67 1.67 1.00 0.00 2.00 0.00 1.67 0.00 1.67 0.00 1.00 1.67 0.00 1.67 0.00 0.00 0.67 2.00 0.67 2.00 0.00 0.00 0.67 0.00 0.00 2.00 0.00 0.00 0.00 0.67 0.67 1.67 2.00 0.00 0.00 0.00 29 40 27 16 29 8 14 43 26 19 45 27 24 16 38 45 8 41 33 31 43 44 44 28 45 14 38 6 14 40 6 16 40 32 40 14 14 19 14 8 43 45 7 45 16 H Cl H C H C C Cl H C Cl H C C V Cl C Cl H H Cl Cl Cl H Cl C V C C Cl C C Cl H Cl C C C C C Cl Cl C Cl C -0.031 0.00 109 A 19.19 14.70 -5.64 5.12 4.83 4.55 4.26 -4.19 4.04 4.02 4.00 3.77 3.62 -3.55 -3.28 -3.27 3.00 2.92 -2.92 2.88 2.86 2.82 -2.52 2.33 2.32 2.01 1.71 1.65 1.64 1.53 1.53 1.50 -1.44 -1.39 1.36 1.29 1.24 1.23 1.17 1.11 -1.08 1.07 1.05 1.02 2 3 2 2 1 2 2 2 2 2 1 1 1 2 2 2 2 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 2 1 1 1 S S P:y S P:y S S P:y S S P:y P:y S S P:x S S S S P:y S S P:y P:y S P:x S P:y S S P:z S P:y P:y S P:y P:x P:y P:y P:z P:y P:z P:x S -4.707 1.094 4.656 2.470 -5.325 2.470 2.470 4.656 2.470 2.470 -5.325 -5.325 -6.494 6.048 4.656 6.048 2.470 -6.494 6.048 -8.569 -6.494 2.470 4.656 -5.325 -6.494 -8.569 2.470 -8.569 -6.494 -6.494 -5.325 2.470 4.656 4.656 -6.494 4.656 -5.325 -8.569 -8.569 -8.569 4.656 -8.569 -5.325 -13.801 2.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.67 0.67 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.67 1.00 0.00 0.00 0.67 1.00 1.67 0.00 1.67 1.00 1.00 0.67 0.00 0.00 0.00 1.00 0.00 0.67 1.67 1.67 1.67 0.00 1.67 0.67 2.00 38 38 25 36 16 26 32 17 35 27 6 19 36 40 24 41 33 35 44 40 26 29 24 8 29 45 34 43 27 32 14 28 15 22 33 10 21 41 44 45 20 42 14 8 V V C H C H H C H H C C H Cl C Cl H H Cl Cl H H C C H Cl H Cl H H C H C C H C C Cl Cl Cl C Cl C C 0.015 0.00 110 A 15.93 11.43 11.31 -8.78 7.49 7.18 -6.08 5.68 5.26 5.21 4.05 4.03 3.69 3.61 3.57 3.24 3.14 -3.09 2.90 2.57 -2.49 -2.31 2.18 -2.14 -2.08 2.01 1.94 -1.87 1.81 1.74 1.72 1.67 1.49 1.47 1.45 -1.42 1.41 1.38 1.34 1.23 -1.21 -1.20 -1.12 -1.05 1.04 1.01 2 2 2 2 2 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 2 2 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 2 2 2 2 1 1 S S S S S S S S S S P:x S P:x P:z P:y S S P:z P:y P:y P:y P:z P:z P:y P:z P:y P:z P:x S P:x P:z S P:y S P:x S P:y S S P:y P:x P:z P:y S S S 2.470 2.470 2.470 6.048 2.470 -6.494 6.048 2.470 -6.494 -6.494 -5.325 -6.494 -5.325 -5.325 -5.325 -6.494 2.470 4.656 -5.325 -5.325 4.656 4.656 -5.325 4.656 4.656 -8.569 -8.569 4.656 -20.758 -8.569 4.656 -6.494 -8.569 2.470 -8.569 11.837 -8.569 -6.494 2.470 -8.569 4.656 4.656 4.656 6.048 -20.758 -13.801 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.00 0.00 0.67 0.67 0.00 0.00 0.67 0.00 0.00 1.67 1.67 0.00 2.00 1.67 0.00 1.00 1.67 0.00 1.67 0.00 1.67 1.00 0.00 1.67 0.00 0.00 0.00 0.00 2.00 2.00 33 31 34 42 32 33 45 37 37 31 14 34 21 21 21 32 36 20 6 8 13 17 14 22 25 41 42 20 42 42 14 36 43 30 45 19 44 29 29 42 15 15 21 43 45 8 H H H Cl H H Cl H H H C H C C C H H C C C C C C C C Cl Cl C Cl Cl C H Cl H Cl C Cl H H Cl C C C Cl Cl C 0.064 0.00 111 A 14.97 12.13 11.57 10.30 10.05 -6.99 6.95 -6.14 5.68 5.57 4.82 4.45 4.27 -4.24 3.57 -3.54 -2.92 -2.89 -2.88 2.49 2.40 -2.39 2.36 2.06 -2.05 2.03 2.01 1.82 1.75 1.69 1.68 1.58 -1.46 1.45 1.44 1.40 1.32 -1.15 1.12 -1.06 1.03 1.03 2 2 1 2 2 2 1 2 1 2 1 1 1 2 1 2 2 2 2 2 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 S S S S S P:z S S S S S P:y S P:x P:y P:y P:x P:x P:z S S S P:y P:x P:x P:x P:z P:x P:x S P:y P:y P:z S P:y S S P:x P:z P:z S S 2.470 2.470 -6.494 2.470 2.470 4.656 -6.494 6.048 -6.494 2.470 -6.494 -5.325 -6.494 4.656 -8.569 4.656 4.656 4.656 4.656 2.470 2.470 6.048 -5.325 -8.569 4.656 -5.325 -5.325 -5.325 4.656 2.470 -8.569 -5.325 4.656 -6.494 -8.569 -6.494 -13.801 -5.325 -8.569 4.656 -20.758 -13.801 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.67 1.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 1.67 0.00 0.67 0.67 0.67 0.00 0.00 1.67 0.67 0.00 1.00 1.67 1.00 2.00 0.67 1.67 0.00 2.00 2.00 30 27 30 28 29 17 29 43 27 37 37 8 28 24 40 9 10 7 25 32 35 45 16 45 25 8 14 14 9 26 43 19 14 32 44 35 16 10 45 12 43 14 H H H H H C H Cl H H H C H C Cl C C C C H H Cl C Cl C C C C C H Cl C C H Cl H C C Cl C Cl C 0.402 0.00 112 A 25.71 20.88 13.61 12.48 10.22 9.32 7.03 -6.61 -6.43 -6.30 5.30 4.75 4.58 4.19 -3.71 3.49 -3.46 3.33 -3.25 2.96 2.56 -2.46 -2.46 -2.37 -2.26 -2.20 2.19 -2.18 2.07 -1.96 -1.77 -1.66 1.58 1.52 1.49 -1.48 1.43 1.40 -1.33 1.24 1.16 1.10 -1.06 -1.06 -1.05 -1.04 1.01 2 2 1 1 2 1 1 2 2 2 1 2 2 2 2 2 2 1 2 1 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 1 S S S S S S S P:y P:y P:z S S S S P:z P:y P:y S P:y S P:y P:x S P:x P:y S P:z P:x S P:y P:x S P:y P:y S P:y P:y P:x P:z P:y S P:x P:y S P:x S S 2.470 2.470 -6.494 -6.494 2.470 -6.494 -6.494 4.656 4.656 4.656 -6.494 2.470 2.470 2.470 4.656 4.656 4.656 -6.494 4.656 -6.494 -5.325 4.656 6.048 4.656 4.656 6.048 4.656 4.656 2.470 4.656 4.656 6.048 -5.325 4.656 2.470 4.656 -5.325 4.656 4.656 4.656 2.470 4.656 4.656 6.048 4.656 11.837 -6.494 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 32 33 32 33 28 28 29 15 9 20 36 29 34 36 15 19 20 34 25 30 16 20 40 15 21 44 14 19 27 18 9 45 19 16 26 14 8 14 16 13 30 10 23 43 24 14 27 H H H H H H H C C C H H H H C C C H C H C C Cl C C Cl C C H C C Cl C C H C C C C C H C C Cl C C H 0.582 0.00 113 A 35.13 22.04 -19.56 12.87 11.80 7.47 -7.13 5.96 -5.72 4.44 4.09 -3.23 2.88 2.76 -2.70 -2.65 2.59 2.58 2.55 2.43 2.14 -2.02 -1.99 1.96 1.77 -1.72 1.63 1.50 1.49 1.48 1.36 -1.33 1.32 -1.32 -1.24 -1.24 1.22 -1.20 1.13 1.06 -1.02 2 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 2 2 1 3 2 2 1 2 2 2 1 1 1 1 1 2 2 2 2 1 2 2 1 2 S S P:x S S S P:y S S S P:x P:y P:y S P:y S S S S S S P:y S S P:x P:x P:x P:y P:x P:y P:y S P:x S P:x P:x P:x S P:x P:x P:x 2.470 -6.494 4.656 2.470 -6.494 -6.494 4.656 2.470 6.048 -4.707 4.656 4.656 4.656 2.470 4.656 6.048 -6.494 2.470 2.470 -6.494 1.094 4.656 6.048 -6.494 4.656 4.656 4.656 -5.325 -5.325 -8.569 -5.325 -13.801 4.656 11.837 4.656 4.656 -5.325 11.837 6.098 -5.325 4.656 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 0.67 1.67 0.67 2.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.67 0.00 27 27 7 31 31 35 13 35 43 38 8 6 8 29 9 41 28 28 33 29 38 24 45 33 9 12 14 24 8 41 6 8 6 8 10 23 14 24 41 6 21 H H C H H H C H Cl V C C C H C Cl H H H H V C Cl H C C C C C Cl C C C C C C C C Cl C C 0.721 0.00 114 A 11.83 10.61 9.51 -7.74 7.29 7.02 6.45 6.34 4.80 4.60 4.06 3.86 3.63 3.45 -3.45 3.26 3.23 -3.22 3.03 -2.74 2.68 2.64 2.37 2.31 2.12 -2.11 1.95 1.88 -1.79 -1.74 -1.65 1.59 1.58 -1.56 -1.29 1.29 1.29 1.15 -1.13 1.11 -1.06 -1.01 1.00 2 1 1 2 2 1 2 1 2 1 1 2 2 3 2 1 1 2 1 2 2 1 1 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 2 2 2 1 S S S P:x S S S S P:y P:y P:x S S S P:z P:z S P:y S P:y S S S S S P:y S S S S P:x P:y P:z P:y P:x P:x P:z S P:x P:y S P:y P:y 2.470 -6.494 -6.494 4.656 2.470 -6.494 -4.707 -6.494 4.656 -5.325 -5.325 2.470 2.470 1.094 4.656 -5.325 -6.494 4.656 -6.494 4.656 2.470 -6.494 -6.494 -6.494 -18.623 4.656 2.470 -6.494 16.208 6.048 4.656 -5.325 -5.325 4.656 4.656 -5.325 4.656 2.470 4.656 4.656 2.470 4.656 -8.569 0.00 1.00 1.00 0.00 0.00 1.00 2.00 1.00 0.00 0.67 0.67 0.00 0.00 0.00 0.00 0.67 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 2.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 1.67 27 26 27 7 28 28 38 30 6 24 17 34 32 38 17 24 34 9 32 17 26 29 36 35 39 22 29 37 39 41 9 25 17 5 24 9 24 37 8 21 35 15 44 H H H C H H V H C C C H H V C C H C H C H H H H N C H H N Cl C C C C C C C H C C H C Cl 0.804 0.00 115 A 15.31 12.58 12.08 10.89 9.33 8.95 8.81 8.47 -7.41 -7.14 6.98 -6.84 5.26 -4.71 4.66 3.59 3.54 -2.83 2.73 2.58 -2.52 -2.50 -2.30 -2.23 2.21 2.18 2.17 2.12 -2.05 1.91 -1.90 1.89 -1.84 1.78 1.62 1.53 -1.49 1.39 1.37 -1.32 -1.28 -1.27 -1.18 1.18 1.18 -1.18 -1.13 -1.11 1.11 1.08 1.05 2 2 1 1 1 1 1 2 2 2 2 2 2 2 2 2 1 2 1 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 2 1 2 2 S S S S S S S S P:y P:z S S S P:y P:z S S P:x S P:y P:z P:y S P:z P:x S P:x P:z P:x P:z P:x P:x P:z P:z P:z P:x P:x P:y P:z P:y P:y P:x P:x S P:x P:x S P:z S P:z S 2.470 2.470 -6.494 -6.494 -6.494 -6.494 -6.494 2.470 4.656 4.656 2.470 6.048 2.470 4.656 4.656 2.470 -6.494 4.656 -6.494 4.656 4.656 4.656 6.048 4.656 4.656 2.470 4.656 -5.325 4.656 4.656 4.656 -5.325 4.656 4.656 4.656 4.656 4.656 4.656 4.656 4.656 4.656 4.656 4.656 2.470 -5.325 4.656 -13.801 4.656 -6.494 4.656 2.470 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 2.00 0.00 1.00 0.00 0.00 32 33 37 32 33 34 29 34 22 20 37 42 29 15 21 27 30 24 27 21 10 25 40 23 21 30 17 21 15 9 7 17 25 13 22 11 16 6 5 14 9 20 22 26 21 10 21 14 28 24 28 H H H H H H H H C C H Cl H C C H H C H C C C Cl C C H C C C C C C C C C C C C C C C C C H C C C C H C H 1.026 0.00 116 A 21.57 17.21 8.74 -8.25 6.83 5.45 5.27 5.26 4.94 4.86 -4.36 3.94 3.49 -3.41 3.26 3.25 3.20 3.04 -3.00 2.68 2.62 -2.61 2.43 -2.39 -2.31 2.29 2.17 2.10 2.00 -1.95 -1.78 1.77 1.72 -1.67 -1.66 -1.64 1.61 1.56 -1.46 -1.43 1.43 -1.41 -1.40 1.33 1.30 -1.28 1.23 1.20 1.19 1.13 2 1 1 2 2 1 3 2 1 1 2 2 1 2 1 2 2 2 2 1 1 2 2 2 2 1 2 1 1 2 1 1 1 2 2 2 2 2 2 2 1 2 2 1 1 2 1 1 1 2 S S S P:z S S S S S S P:x S P:x P:y P:x S S P:x P:z P:x S P:y S P:y P:y S S P:y S P:x P:z P:x P:y P:x S P:x S S S P:z S P:y P:y P:x S P:z P:y P:x P:x P:z 2.470 -6.494 -6.494 4.656 -4.707 -6.494 1.094 2.470 -6.494 -6.494 4.656 2.470 -5.325 4.656 -5.325 2.470 2.470 4.656 4.656 -5.325 -6.494 4.656 2.470 4.656 4.656 -6.494 2.470 -5.325 -6.494 4.656 -5.325 -5.325 -5.325 4.656 6.048 4.656 2.470 2.470 6.048 4.656 -6.494 4.656 4.656 -5.325 -6.494 4.656 -5.325 -5.325 -5.325 6.098 0.00 1.00 1.00 0.00 2.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.67 0.00 0.67 0.00 0.00 0.00 0.00 0.67 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.67 1.00 0.00 0.67 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.67 1.00 0.00 0.67 0.67 0.67 0.00 33 33 30 20 38 31 38 27 27 37 7 30 20 20 25 31 37 25 17 14 34 25 32 13 22 29 34 19 32 21 20 18 25 13 44 15 28 26 45 12 28 19 21 15 26 19 20 22 21 42 H H H C V H V H H H C H C C C H H C C C H C H C C H H C H C C C C C Cl C H H Cl C H C C C H C C C C Cl 1.062 0.00 117 A 17.02 13.33 9.49 -7.67 6.61 6.29 -5.89 5.64 5.40 5.35 -4.88 4.76 4.76 4.29 -4.15 4.04 3.94 3.87 -3.27 3.25 3.20 3.09 -2.68 -2.65 -2.47 2.36 2.31 -2.29 -2.04 -2.02 -1.91 1.82 -1.76 1.76 1.57 1.48 1.44 1.38 1.34 1.31 1.20 1.13 1.12 -1.11 -1.10 -1.02 2 1 1 2 1 1 2 2 1 2 2 1 2 2 2 1 2 1 2 1 1 1 2 2 2 2 2 2 2 2 2 1 2 2 1 1 1 2 1 1 1 1 1 2 2 2 S S S P:y S S P:y S S S P:y S S S P:x S S S P:x S S P:z P:y P:x P:z P:y S P:y S P:z P:x P:z S S P:x P:z P:z S P:y P:x P:y P:z P:z P:y P:z P:y 2.470 -6.494 -6.494 4.656 -6.494 -6.494 4.656 2.470 -6.494 2.470 4.656 -6.494 2.470 2.470 4.656 -6.494 2.470 -6.494 4.656 -6.494 -6.494 -5.325 4.656 4.656 4.656 4.656 2.470 4.656 6.048 4.656 4.656 -5.325 2.470 2.470 -5.325 -5.325 -5.325 2.470 -5.325 -5.325 -5.325 -7.115 -5.325 4.656 4.656 4.656 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.67 0.67 0.67 0.00 0.67 0.67 0.67 1.00 0.67 0.00 0.00 0.00 32 32 34 15 35 31 22 33 26 31 13 29 34 27 24 33 26 27 7 30 36 15 17 16 20 16 36 14 40 17 15 7 30 29 25 17 25 35 16 24 17 39 8 20 15 24 H H H C H H C H H H C H H H C H H H C H H C C C C C H C Cl C C C H H C C C H C C C N C C C C 1.222 0.00 118 A 9.11 6.69 5.95 5.32 -5.25 -4.71 4.56 3.88 3.80 3.68 3.59 -3.26 3.20 -3.19 3.13 3.09 3.07 3.04 3.00 2.95 -2.72 2.67 2.64 2.64 2.46 2.40 2.25 2.09 2.03 1.88 -1.84 1.84 -1.80 1.78 1.65 1.53 1.53 1.52 1.51 -1.46 1.45 1.45 1.43 1.42 1.33 1.27 1.27 1.22 -1.20 1.14 -1.01 1 1 2 1 2 2 1 1 2 2 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 2 2 2 2 S S S P:z P:y P:x P:z S S P:x P:x S P:z S P:x P:z P:x P:x S P:z P:z P:z P:x S P:x P:z S P:z P:z P:y P:x P:z P:x P:z P:z P:x S S P:x P:z P:z P:y P:x P:z P:y P:z P:x S P:z P:x P:z -6.494 -6.494 2.470 -5.325 4.656 4.656 -5.325 -18.623 2.470 4.656 -5.325 16.208 -5.325 6.048 -5.325 -5.325 -5.325 -5.325 -6.494 -5.325 4.656 -5.325 -5.325 2.470 -5.325 -5.325 2.470 -5.325 -5.325 -5.325 4.656 -5.325 4.656 -5.325 -5.325 4.656 -6.494 -6.494 -5.325 4.656 -5.325 -7.115 -5.325 -5.325 4.656 -5.325 4.656 2.470 4.656 6.098 4.656 1.00 1.00 0.00 0.67 0.00 0.00 0.67 2.00 0.00 0.00 0.67 0.00 0.67 0.00 0.67 0.67 0.67 0.67 1.00 0.67 0.00 0.67 0.67 0.00 0.67 0.67 0.00 0.67 0.67 0.67 0.00 0.67 0.00 0.67 0.67 0.00 1.00 1.00 0.67 0.00 0.67 1.00 0.67 0.67 0.00 0.67 0.00 0.00 0.00 0.00 0.00 31 29 31 14 13 24 24 39 30 14 17 39 25 45 24 7 18 21 27 6 14 8 19 29 20 5 27 20 15 13 19 16 7 9 22 25 30 37 22 17 19 39 11 21 12 13 17 28 13 45 8 H H H C C C C N H C C N C Cl C C C C H C C C C H C C H C C C C C C C C C H H C C C N C C C C C H C Cl C 1.326 0.00 119 A 18.24 -15.95 15.09 7.61 7.38 6.99 6.85 5.65 5.51 5.20 5.05 4.71 3.79 -3.49 3.46 3.13 -2.76 2.41 -2.26 2.14 -2.07 1.96 1.95 -1.87 1.68 -1.61 1.56 -1.54 -1.52 1.51 1.49 -1.48 1.48 1.46 1.43 -1.41 1.40 1.39 1.30 -1.20 -1.20 -1.19 1.16 -1.15 1.02 1 2 2 1 3 1 2 1 2 2 2 2 2 2 1 1 2 2 2 2 1 2 2 2 1 2 2 2 2 2 1 2 2 2 1 2 1 1 1 2 1 2 1 2 1 S P:y S S S S S S S S S P:y S P:x S P:x S P:x P:y P:y P:x P:y P:y P:y P:y S P:y P:y P:y P:z P:x P:x S P:x S P:z S P:y S P:x P:y S P:y P:x P:z -6.494 4.656 -4.707 -6.494 1.094 -6.494 2.470 -6.494 2.470 2.470 2.470 4.656 2.470 4.656 -6.494 -5.325 6.048 4.656 4.656 4.656 -5.325 6.098 4.656 -0.956 -5.325 11.837 4.656 4.656 4.656 4.656 -7.115 4.656 2.470 4.656 -13.801 4.656 -6.494 -5.325 -6.494 4.656 -5.325 6.048 -5.325 4.656 -5.325 1.00 0.00 2.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.67 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 2.00 0.00 1.00 0.67 1.00 0.00 0.67 0.00 0.67 0.00 0.67 28 9 38 29 38 32 28 36 32 37 29 8 36 24 37 9 43 14 15 17 10 43 19 38 8 16 12 5 18 14 39 16 27 17 25 15 27 15 30 15 9 45 17 23 17 H C V H V H H H H H H C H C H C Cl C C C C Cl C V C C C C C C N C H C C C H C H C C Cl C C C