ADF 2016 2016-03-08 x86_64_linux_intel / platform_mpi Nov10-2016 12:24:10 Nodes: 1 Procs: 16 GEOMETRY OPTIMIZATION DFT PBEc PBEx TZ2P TZ2P TZ2P TZ2P TZ2P TZ2P 621.8985999999998 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;46,49;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;1.3,2-1;;/rA:51OC3C3C3C3C3C3HHHHVHON4OC3C3C3C3C3C3CHHC3C3C3C3C3C3HHCHCHHClClClClClO3ClC3HHOHH/rB:s1;s2;s3;s4;s5;s2s6;;s4;s6;;s1;;s12;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;;s46;s46;s12s46;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; PW92 == Not Default == UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 0.50000 0.80000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2016 Nov10-2016 12:24:09 1 1 Oxygen TZ2P 1s t21.C ADF 2016 Nov10-2016 12:24:08 1 1 Carbon TZ2P 1s t21.H ADF 2016 Nov10-2016 12:24:01 1 1 Hydrogen TZ2P t21.V ADF 2016 Nov10-2016 12:24:05 1 1 Vanadium TZ2P 2p t21.N ADF 2016 Nov10-2016 12:24:03 1 1 Nitrogen TZ2P 1s t21.Cl ADF 2016 Nov10-2016 12:24:06 1 1 Chlorine TZ2P 2p SCF CONVERGED 1 -11.85066278 0.04650692 0.00100000 F 0.01382966 0.00066667 F 0.04650692 0.01382966 0.28204018 0.01000000 F 0.07906052 0.00666667 F Cartesian 621.8985999999998 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;46,49;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;1.3,2-1;;/rA:51OC3C3C3C3C3C3HHHHVHON4OC3C3C3C3C3C3CHHC3C3C3C3C3C3HHCHCHHClClClClClO3ClC3HHOHH/rB:s1;s2;s3;s4;s5;s2s6;;s4;s6;;s1;;s12;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;;s46;s46;s12s46;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; SCF CONVERGED 2 -11.85486470 0.04259301 0.00100000 F 0.01247886 0.00066667 F 0.04259301 0.01247886 0.12332950 0.01000000 F 0.03720668 0.00666667 F Cartesian 621.8985999999998 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;46,49;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;1.3,2-1;;/rA:51OC3C3C3C3C3C3HHHHVHON4OC3C3C3C3C3C3CHHC3C3C3C3C3C3HHCHCHHClClClClClO3ClC3HHOHH/rB:s1;s2;s3;s4;s5;s2s6;;s4;s6;;s1;;s12;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;;s46;s46;s12s46;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; SCF CONVERGED 3 -11.86334103 0.01939976 0.00100000 F 0.00495700 0.00066667 F 0.01939976 0.00495700 0.09086634 0.01000000 F 0.02007781 0.00666667 F Cartesian 621.8985999999998 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;46,49;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;1.3,2-1;;/rA:51OC3C3C3C3C3C3HHHHVHON4OC3C3C3C3C3C3CHHC3C3C3C3C3C3HHCHCHHClClClClClO3ClC3HHOHH/rB:s1;s2;s3;s4;s5;s2s6;;s4;s6;;s1;;s12;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;;s46;s46;s12s46;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; SCF CONVERGED 4 -11.86433822 0.00564359 0.00100000 F 0.00178897 0.00066667 F 0.00564359 0.00178897 0.06641017 0.01000000 F 0.01378654 0.00666667 F Cartesian 621.8985999999998 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;46,49;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;1.3,2-1;;/rA:51OC3C3C3C3C3C3HHHHVHON4OC3C3C3C3C3C3CHHC3C3C3C3C3C3HHCHCHHClClClClClO3ClC3HHOHH/rB:s1;s2;s3;s4;s5;s2s6;;s4;s6;;s1;;s12;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;;s46;s46;s12s46;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; SCF CONVERGED 5 -11.86763249 0.01894192 0.00100000 F 0.00376740 0.00066667 F 0.01894192 0.00376740 0.04257022 0.01000000 F 0.00898241 0.00666667 F Cartesian 621.8985999999998 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;46,49;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;1.3,2-1;;/rA:51OC3C3C3C3C3C3HHHHVHON4OC3C3C3C3C3C3CHHC3C3C3C3C3C3HHCHCHHClClClClClO3ClC3HHOHH/rB:s1;s2;s3;s4;s5;s2s6;;s4;s6;;s1;;s12;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;;s46;s46;s12s46;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; SCF CONVERGED 6 -11.86805885 0.01720605 0.00100000 F 0.00337662 0.00066667 F 0.01720605 0.00337662 0.01305521 0.01000000 F 0.00421113 0.00666667 T Cartesian 621.8985999999998 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;46,49;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;1.3,2-1;;/rA:51OC3C3C3C3C3C3HHHHVHON4OC3C3C3C3C3C3CHHC3C3C3C3C3C3HHCHCHHClClClClClO3ClC3HHOHH/rB:s1;s2;s3;s4;s5;s2s6;;s4;s6;;s1;;s12;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;;s46;s46;s12s46;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; SCF CONVERGED 7 -11.86831680 0.01662115 0.00100000 F 0.00316425 0.00066667 F 0.01662115 0.00316425 0.04427292 0.01000000 F 0.01105567 0.00666667 F Cartesian 621.8985999999998 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;46,49;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;1.3,2-1;;/rA:51OC3C3C3C3C3C3HHHHVHON4OC3C3C3C3C3C3CHHC3C3C3C3C3C3HHCHCHHClClClClClO3ClC3HHOHH/rB:s1;s2;s3;s4;s5;s2s6;;s4;s6;;s1;;s12;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;;s46;s46;s12s46;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; SCF CONVERGED 8 -11.86908865 0.01442289 0.00100000 F 0.00265235 0.00066667 F 0.01442289 0.00265235 0.03146592 0.01000000 F 0.00994944 0.00666667 F Cartesian 621.8985999999998 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;46,49;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;1.3,2-1;;/rA:51OC3C3C3C3C3C3HHHHVHON4OC3C3C3C3C3C3CHHC3C3C3C3C3C3HHCHCHHClClClClClO3ClC3HHOHH/rB:s1;s2;s3;s4;s5;s2s6;;s4;s6;;s1;;s12;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;;s46;s46;s12s46;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; SCF CONVERGED 9 -11.86954699 0.01242783 0.00100000 F 0.00205399 0.00066667 F 0.01242783 0.00205399 0.07889883 0.01000000 F 0.02368578 0.00666667 F Cartesian 621.8985999999998 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;46,49;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;1.3,2-1;;/rA:51OC3C3C3C3C3C3HHHHVHON4OC3C3C3C3C3C3CHHC3C3C3C3C3C3HHCHCHHClClClClClO3ClC3HHOHH/rB:s1;s2;s3;s4;s5;s2s6;;s4;s6;;s1;;s12;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;;s46;s46;s12s46;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; SCF CONVERGED 10 -11.87023769 0.00595445 0.00100000 F 0.00106865 0.00066667 F 0.00595445 0.00106865 0.01901004 0.01000000 F 0.00518112 0.00666667 T Cartesian 621.8985999999998 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;46,49;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;1.3,2-1;;/rA:51OC3C3C3C3C3C3HHHHVHON4OC3C3C3C3C3C3CHHC3C3C3C3C3C3HHCHCHHClClClClClO3ClC3HHOHH/rB:s1;s2;s3;s4;s5;s2s6;;s4;s6;;s1;;s12;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;;s46;s46;s12s46;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; SCF CONVERGED 11 -11.87032427 0.00483702 0.00100000 F 0.00088738 0.00066667 F 0.00483702 0.00088738 0.06620002 0.01000000 F 0.01797456 0.00666667 F Cartesian 621.8985999999998 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;46,49;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;1.3,2-1;;/rA:51OC3C3C3C3C3C3HHHHVHON4OC3C3C3C3C3C3CHHC3C3C3C3C3C3HHCHCHHClClClClClO3ClC3HHOHH/rB:s1;s2;s3;s4;s5;s2s6;;s4;s6;;s1;;s12;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;;s46;s46;s12s46;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; SCF CONVERGED 12 -11.87028760 0.00220548 0.00100000 F 0.00045034 0.00066667 T 0.00220548 0.00045034 0.02105947 0.01000000 F 0.00499789 0.00666667 T Cartesian 621.8985999999998 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;46,49;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;1.3,2-1;;/rA:51OC3C3C3C3C3C3HHHHVHON4OC3C3C3C3C3C3CHHC3C3C3C3C3C3HHCHCHHClClClClClO3ClC3HHOHH/rB:s1;s2;s3;s4;s5;s2s6;;s4;s6;;s1;;s12;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;;s46;s46;s12s46;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; SCF CONVERGED 13 -11.87048448 0.00144513 0.00100000 F 0.00029310 0.00066667 T 0.00144513 0.00029310 0.00962571 0.01000000 T 0.00360439 0.00666667 T Cartesian 621.8985999999998 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;46,49;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;1.3,2-1;;/rA:51OC3C3C3C3C3C3HHHHVHON4OC3C3C3C3C3C3CHHC3C3C3C3C3C3HHCHCHHClClClClClO3ClC3HHOHH/rB:s1;s2;s3;s4;s5;s2s6;;s4;s6;;s1;;s12;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;;s46;s46;s12s46;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; SCF CONVERGED 14 -11.87046579 0.00096636 0.00100000 T 0.00018829 0.00066667 T 0.00096636 0.00018829 0.01159110 0.01000000 F 0.00294579 0.00666667 T Cartesian 621.8985999999998 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;46,49;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;1.3,2-1;;/rA:51OC3C3C3C3C3C3HHHHVHON4OC3C3C3C3C3C3CHHC3C3C3C3C3C3HHCHCHHClClClClClO3ClC3HHOHH/rB:s1;s2;s3;s4;s5;s2s6;;s4;s6;;s1;;s12;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;;s46;s46;s12s46;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; SCF CONVERGED SCF CONVERGED NOSYM 621.8985999999998 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;46,49;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;1.3,2-1;;/rA:51OC3C3C3C3C3C3HHHHVHON4OC3C3C3C3C3C3CHHC3C3C3C3C3C3HHCHCHHClClClClClO3ClC3HHOHH/rB:s1;s2;s3;s4;s5;s2s6;;s4;s6;;s1;;s12;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;;s46;s46;s12s46;s44;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.00000000009240 0.00001508626235 0.00000869534078 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 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 C H H O H H -0.7210 0.4905 -0.0045 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22 26 20 28 C C C Cl C Cl C C N C H C Cl H H Cl H C C C C H -18.876 1.00 22 A 10.00 9.56 7.22 6.92 5.86 4.51 4.18 3.78 3.45 2.92 2.60 2.58 2.56 2.41 1.67 1.65 1.63 1.61 1.57 1.37 1.36 1.25 1.10 1.05 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 S S S S S S S S S S S S S S S S S S P:y P:x S P:y P:x P:x S -13.801 -13.801 -13.801 -13.801 -13.801 -13.801 -20.758 -20.758 -13.801 -18.623 -13.801 -13.801 -13.801 -20.758 -6.494 -13.801 -6.494 -13.801 -5.325 -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 1.00 2.00 0.67 0.67 2.00 0.67 0.67 0.67 2.00 16 8 13 11 21 24 46 47 10 45 17 14 7 50 29 20 34 23 15 18 51 7 9 26 15 C C C C C C Cl Cl C N C C C Cl H C H C C C Cl C C C C -18.008 1.00 23 A 20.02 9.36 9.11 9.02 7.80 6.26 4.45 4.10 3.32 3.25 2.73 1.85 -1.23 1.20 1.09 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S S S S S S P:y P:x S S S P:y P:y S P:x P:x -13.801 -13.801 -13.801 -13.801 -20.758 -20.758 -6.494 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5.10 4.61 4.32 4.26 3.99 3.60 3.55 3.08 2.95 2.43 2.29 2.14 1.54 1.43 1.40 1.39 1.39 1.36 1.29 1.21 1.07 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 S S S S S S S S S S S S S S S S S S P:z S S S P:y P:z S -13.801 -13.801 -13.801 -13.801 -13.801 -13.801 -20.758 -13.801 -13.801 -20.758 -20.758 -13.801 -6.494 -20.758 -24.021 -13.801 -13.801 -24.021 -5.325 -13.801 -6.494 -20.758 -5.325 -7.115 -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 2.00 2.00 2.00 2.00 2.00 0.67 2.00 1.00 2.00 0.67 1.00 2.00 23 12 14 15 20 22 51 19 17 48 50 6 36 46 2 9 25 3 22 8 33 49 13 45 13 C C C C C C Cl C C Cl Cl C H Cl O C C O C C H Cl C N C -17.480 1.00 26 A 13.81 9.06 7.04 6.46 4.84 4.48 3.49 3.48 3.43 2.69 2.42 2.31 2.23 1.93 1.88 1.61 1.58 1.52 1.52 1.45 1.43 1.38 1.26 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 P:z S P:z S S S S S S S S S P:y P:z P:z S S P:x -13.801 -13.801 -13.801 -13.801 -20.758 -7.115 -24.021 -5.325 -13.801 -13.801 -13.801 -6.494 -13.801 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49 10 32 15 17 C C C C C C N C C C H C H H Cl H O C C C O H C Cl C H C C -16.232 1.00 28 A 7.37 4.12 3.85 3.74 3.61 3.37 3.09 2.33 2.08 2.01 2.01 1.94 1.86 1.84 1.80 1.79 1.77 1.76 1.69 1.64 1.59 1.59 1.54 1.53 1.53 1.45 1.43 1.40 1.39 1.38 1.37 1.32 1.31 1.24 1.20 1.17 1.14 1.09 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 1 1 1 1 S S S S S S S P:x P:x S S S P:x P:x S S S S S S P:x P:z P:z S S S S P:x P:x S S P:y P:x S P:z S P:z S P:z -18.623 -13.801 -13.801 -13.801 -13.801 -13.801 -13.801 -5.325 -5.325 -13.801 -6.494 -6.494 -5.325 -5.325 -13.801 -6.494 -6.494 -6.494 -13.801 -13.801 -5.325 -5.325 -5.325 -6.494 -13.801 -6.494 -6.494 -5.325 -5.325 -13.801 -13.801 -5.325 -5.325 -13.801 -5.325 -6.494 -5.325 -13.801 -5.325 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 1.00 1.00 0.67 0.67 2.00 1.00 1.00 1.00 2.00 2.00 0.67 0.67 0.67 1.00 2.00 1.00 1.00 0.67 0.67 2.00 2.00 0.67 0.67 2.00 0.67 1.00 0.67 2.00 0.67 45 18 16 25 8 26 21 18 9 11 28 37 7 17 14 34 29 38 10 13 11 25 20 31 12 32 35 6 26 23 6 15 10 19 13 39 24 24 22 N C C C C C C C C C H H C C C H H H C C C C C H C H H C C C C C C C C H C C C -15.910 1.00 29 A 35.32 14.93 12.26 11.59 6.58 5.77 4.74 1.56 1.55 1 1 1 1 1 1 1 1 1 S S S S P:x P:z P:y P:z P:x -13.801 -6.494 -24.021 -6.494 -9.088 -9.088 -9.088 11.031 -5.325 2.00 1.00 2.00 1.00 1.33 1.33 1.33 0.00 0.67 27 41 5 40 5 5 5 41 27 C H O H O O O H C -15.199 1.00 30 A 6.25 5.47 3.74 3.65 3.47 3.14 2.84 2.77 2.68 2.62 2.51 2.36 2.27 2.00 2.00 1.95 1.72 1.63 1.56 1.54 1.39 1.31 1.27 1.24 1.23 1.17 1.10 1.07 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 1 S P:x S S P:y S P:z S P:y S S P:x S P:y S S P:x S S P:y P:y P:z P:x S S P:z P:z P:z P:y S -13.801 -5.325 -6.494 -13.801 -5.325 -20.758 -7.115 -13.801 -5.325 -6.494 -13.801 -5.325 -13.801 -5.325 -13.801 -13.801 -5.325 -6.494 -6.494 -5.325 -5.325 -5.325 -8.569 -13.801 -18.623 -5.325 -5.325 -5.325 -8.569 -20.758 2.00 0.67 1.00 2.00 0.67 2.00 1.00 2.00 0.67 1.00 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25 9 15 24 26 13 8 23 45 3 10 C C C C Cl C H H C Cl N C C C C C H C C C C C C C C C C N O C -14.977 1.00 32 A 7.67 5.15 4.38 3.99 3.84 3.61 3.56 3.46 3.08 2.79 2.62 2.39 2.34 2.31 2.27 2.23 2.16 2.14 2.07 1.90 1.84 1.39 1.39 1.26 1.25 1.23 1.23 1.20 1.12 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 S P:y S P:y S S S S P:y P:y P:y S S S S P:x P:y P:z P:x P:y S P:x P:y P:y P:y P:y S S P:z P:x -13.801 -5.325 -13.801 -5.325 -20.758 -6.494 -13.801 -13.801 -5.325 -5.325 -8.569 -6.494 -13.801 -20.758 -6.494 -5.325 -5.325 -5.325 -5.325 -5.325 -13.801 -5.325 -5.325 -5.325 -9.088 -8.569 -13.801 -13.801 -5.325 -5.325 2.00 0.67 2.00 0.67 2.00 1.00 2.00 2.00 0.67 0.67 1.67 1.00 2.00 2.00 1.00 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 1.33 1.67 2.00 2.00 0.67 0.67 17 12 7 13 46 33 13 14 8 11 46 30 10 47 28 6 15 12 16 16 18 9 14 18 2 47 9 6 15 13 C C C C Cl H C C C C Cl H C Cl H C C C C C C C C C O Cl C C C C -14.767 1.00 33 A 5.30 4.59 3.84 3.50 3.39 2.80 2.68 2.62 2.47 2.09 2.08 2.04 1.88 1.77 1.77 1.73 1.72 1.56 1.53 1.50 1.42 1.40 1.36 1.30 1.24 1.19 1.16 1.15 1.04 1.04 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 1 1 1 1 1 S P:y P:y S S S S S P:z S P:x P:z S P:x S P:y S P:y P:x P:x P:y S P:y S P:z S S S S P:y P:y P:y -13.801 -5.325 -5.325 -13.801 -13.801 -13.801 -6.494 -13.801 -5.325 -20.758 -5.325 -5.325 -13.801 -5.325 -13.801 -5.325 -20.758 -5.325 -5.325 -5.325 -8.569 -24.021 -5.325 -13.801 -7.115 -13.801 -13.801 -6.494 -20.758 -5.325 -5.325 -5.325 2.00 0.67 0.67 2.00 2.00 2.00 1.00 2.00 0.67 2.00 0.67 0.67 2.00 0.67 2.00 0.67 2.00 0.67 0.67 0.67 1.67 2.00 0.67 2.00 1.00 2.00 2.00 1.00 2.00 0.67 0.67 0.67 22 24 21 19 20 9 36 23 23 50 21 20 15 24 17 16 48 8 10 7 50 3 13 14 45 12 6 33 49 11 25 23 C C C C C C H C C Cl C C C C C C Cl C C C Cl O C C N C C H Cl C C C -14.624 1.00 34 A 5.79 4.88 4.04 3.64 3.44 3.41 3.37 3.29 3.20 2.39 2.23 2.22 2.19 2.12 2.09 2.05 2.02 1.86 1.82 1.73 1.61 1.59 1.58 1.54 1.47 1.36 1.28 1.25 1.20 1.15 1.13 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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:z P:z S P:z P:y P:x P:y P:z S S P:y P:y S S P:y P:x S P:x S P:x S S P:x S S S S P:y P:x -13.801 -13.801 -13.801 -18.623 -6.494 -6.494 -9.088 -5.325 -9.088 -13.801 -9.088 -7.115 -5.325 -9.088 -5.325 -6.494 -13.801 -5.325 -5.325 -20.758 -6.494 -5.325 -5.325 -20.758 -5.325 -6.494 -8.569 -13.801 -6.494 -8.569 -6.494 -6.494 -13.801 -13.801 -5.325 -9.088 2.00 2.00 2.00 2.00 1.00 1.00 1.33 0.67 1.33 2.00 1.33 1.00 0.67 1.33 0.67 1.00 2.00 0.67 0.67 2.00 1.00 0.67 0.67 2.00 0.67 1.00 1.67 2.00 1.00 1.67 1.00 1.00 2.00 2.00 0.67 1.33 22 25 15 45 37 28 2 20 4 18 3 45 17 4 23 31 24 21 16 48 38 25 14 51 20 32 51 19 43 48 35 42 21 12 12 1 C C C N H H O C O C O N C O C H C C C Cl H C C Cl C H Cl C H Cl H H C C C O -14.156 1.00 36 A 39.00 13.44 13.19 12.90 3.04 1.98 1.87 1 1 1 1 1 2 2 P:z P:y S S P:x S S -9.088 -9.088 -6.494 -6.494 -9.088 2.470 2.470 1.33 1.33 1.00 1.00 1.33 0.00 0.00 4 4 43 42 4 42 43 O O H H O H H -13.180 1.00 37 A 6.75 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P:x P:x P:y P:y S P:x P:x P:y S P:y S P:x P:z P:y P:y P:y P:y P:x P:x P:z P:x P:x P:x P:x -7.115 -5.325 -5.325 -5.325 -6.494 -5.325 -5.325 -5.325 -6.494 -5.325 -6.494 -5.325 -5.325 -8.569 -7.115 -5.325 -5.325 -9.088 -5.325 -5.325 -9.088 -5.325 -8.569 -5.325 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.67 1.00 0.67 0.67 1.33 0.67 0.67 1.33 0.67 1.67 0.67 45 9 11 26 38 7 25 8 31 10 32 6 13 47 45 18 9 2 24 18 1 10 49 18 N C C C H C C C H C H C C Cl N C C O C C O C Cl C -12.896 1.00 39 A 4.83 3.73 3.31 3.11 2.89 2.63 2.38 2.35 2.30 2.07 2.05 1.93 1.92 1.70 1.70 1.59 1.52 1.52 1.49 1.45 1.42 1.38 1.37 1.36 1.32 1.32 1.32 1.31 1.28 1.26 1.25 1.25 1.19 1.11 1.03 1.03 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 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z S P:x P:x P:y P:z P:x P:y P:x P:z P:y P:z P:y S P:z P:x P:y P:x P:z P:y P:x P:y P:x P:y S S S P:y P:y P:x P:x P:y P:x P:z P:z S -7.115 -9.088 -5.325 -6.494 -7.115 -5.325 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 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22 20 21 19 3 24 23 37 25 24 48 36 15 16 35 3 22 24 50 2 50 23 21 20 3 17 23 5 13 12 C C C C O C C H C C Cl H C C H O C C Cl O Cl C C C O C C O C C -12.342 1.00 43 A 11.68 8.45 5.56 3.51 3.14 3.07 2.73 2.67 2.52 2.43 2.34 1.87 1.79 1.57 1.43 1.28 1.26 1.23 1.21 1.18 1.16 1.11 1.04 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 P:z S P:x P:x P:x P:z S P:y P:z P:y P:x S P:y P:z P:z P:x P:y P:z P:x P:x P:z P:z S P:x P:y -9.088 -6.494 -5.325 -5.325 -5.325 -5.325 -6.494 -5.325 -7.115 -5.325 -9.088 -6.494 -9.088 -5.325 -5.325 4.656 -5.325 -5.325 -7.115 -5.325 -5.325 -5.325 -6.494 -5.325 -5.325 1.33 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.33 1.00 1.33 0.67 0.67 0.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 5 40 27 25 17 18 31 27 45 13 5 32 5 26 15 27 25 24 45 14 12 11 39 26 11 O H C C C C H C N C O H O C C C C C N C C C H C C -12.248 1.00 44 A 8.47 6.97 4.47 4.00 3.74 3.05 2.79 2.16 2.14 1.96 1.88 1.79 1.70 1.69 1.65 1.63 1.57 1.52 1.49 1.20 1.14 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 P:z S P:x P:z P:x P:y P:z P:y P:x P:z P:z S P:y P:x P:x P:x S S P:x P:y P:z P:x P:x -9.088 -6.494 -5.325 -7.115 -9.088 -5.325 -5.325 -8.569 -9.088 -5.325 -5.325 -6.494 -5.325 -5.325 -8.569 -7.115 -6.494 -6.494 -5.325 -8.569 -5.325 -5.325 -5.325 1.33 1.00 0.67 1.00 1.33 0.67 0.67 1.67 1.33 0.67 0.67 1.00 0.67 0.67 1.67 1.00 1.00 1.00 0.67 1.67 0.67 0.67 0.67 5 40 27 45 2 11 27 49 1 18 21 41 9 26 49 45 34 35 13 47 26 25 10 O H C N O C C Cl O C C H C C Cl N H H C Cl C C C -12.074 1.00 45 A 5.83 5.02 5.01 3.97 2.94 2.92 2.72 2.41 2.37 2.30 2.16 2.04 2.04 1.94 1.71 1.61 1.52 1.47 1.38 1.34 1.10 1.05 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 1 1 S P:z P:x P:x P:x P:z P:y S P:x S D:z2 P:z P:y P:y P:z P:y P:z P:x P:z P:x P:x P:z P:y P:x -6.494 -5.325 -9.088 -8.569 -7.115 -5.325 -9.088 -6.494 -9.088 -6.494 -5.163 -9.088 -9.088 -8.569 -5.325 -8.569 -5.325 -5.325 -9.088 -5.325 -8.569 -5.325 -8.569 -5.325 1.00 0.67 1.33 1.67 1.00 0.67 1.33 1.00 1.33 1.00 0.60 1.33 1.33 1.67 0.67 1.67 0.67 0.67 1.33 0.67 1.67 0.67 1.67 0.67 41 27 5 51 45 26 5 35 2 39 44 3 1 46 21 49 23 18 1 15 47 22 51 26 H C O Cl N C O H O H V O O Cl C Cl C C O C Cl C Cl C -11.973 1.00 46 A 10.40 9.88 8.03 3.52 3.50 2.76 2.69 2.64 2.40 2.30 2.23 2.21 2.17 1.88 1.66 1.40 1.34 1.22 1.07 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:x P:x P:y P:y P:y P:y S P:y P:x P:y P:x P:x S P:z S P:x P:y P:y P:x -6.494 -5.325 -9.088 -5.325 -5.325 -9.088 -8.569 -9.088 -6.494 -5.325 -8.569 -7.115 -7.115 -5.325 -6.494 -9.088 -6.494 -5.325 -5.325 -5.325 -5.325 1.00 0.67 1.33 0.67 0.67 1.33 1.67 1.33 1.00 0.67 1.67 1.00 1.00 0.67 1.00 1.33 1.00 0.67 0.67 0.67 0.67 41 27 5 9 7 5 49 1 38 8 47 45 45 10 40 5 32 6 18 24 7 H C O C C O Cl O H C Cl N N C H O H C C C C -11.794 1.00 47 A 7.95 7.12 4.05 3.54 3.17 2.74 2.42 2.33 2.21 2.10 2.07 1.96 1.88 1.80 1.59 1.58 1.54 1.43 1.35 1.31 1.31 1.22 1.09 1.08 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 P:x P:y S S P:z S S P:z P:z P:x P:z P:y P:x S P:z P:y P:y S S P:y P:y P:z P:y P:x S P:x -9.088 -7.115 -6.494 -6.494 -5.325 -6.494 -6.494 -5.325 -5.325 -9.088 -5.325 -9.088 -5.325 -6.494 -9.088 -5.325 -5.325 -24.021 -13.801 -9.088 -5.325 -9.088 -5.325 -5.325 -24.021 -5.325 1.33 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.33 0.67 1.33 0.67 1.00 1.33 0.67 0.67 2.00 2.00 1.33 0.67 1.33 0.67 0.67 2.00 0.67 5 45 35 41 25 39 28 27 26 3 21 5 17 36 5 26 27 5 19 3 18 3 15 14 3 16 O N H H C H H C C O C O C H O C C O C O C O C C O C -11.555 1.00 48 A 7.78 6.99 5.64 4.90 4.46 3.28 3.28 3.24 2.42 2.26 1.84 1.82 1.66 1.58 1.57 1.56 1.46 1.23 1.23 1.16 1.13 1.09 1.07 1.02 1.00 1.00 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 P:x P:y P:y P:y P:x S P:z P:y P:y P:x P:x P:x P:y S P:y S S P:x S P:x P:y S P:y P:x S S -9.088 -8.569 -9.088 -8.569 -8.569 -6.494 -5.325 -8.569 -5.325 -9.088 -9.088 -8.569 -9.088 -6.494 -8.569 -13.801 -13.801 -7.115 -24.021 -5.325 -5.325 -13.801 4.656 -8.569 -13.801 -24.021 1.33 1.67 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6 15 O Cl N C O H C Cl Cl C H C C C C C Cl C H N Cl O C C Cl C C C C -11.399 1.00 50 A 5.22 4.74 3.52 2.71 2.66 2.22 2.20 2.18 2.08 2.03 1.83 1.79 1.62 1.59 1.58 1.54 1.53 1.52 1.40 1.35 1.32 1.29 1.28 1.25 1.22 1.21 1.19 1.15 1.15 1.13 1.13 1.10 1.02 1.02 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 1 P:y P:z P:x P:y P:y P:z P:x P:y S P:x P:x P:z P:x P:y S S P:x P:x P:z P:x P:y S P:y S P:z P:x P:x P:x P:x P:x P:z S P:z P:x S -8.569 -9.088 -8.569 -9.088 -8.569 -5.325 -9.088 -5.325 -6.494 -5.325 -5.325 -7.115 -5.325 -5.325 -6.494 -13.801 -7.115 -5.325 -8.569 -9.088 -8.569 -6.494 -9.088 -6.494 -5.325 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 -6.494 -8.569 -5.325 -24.021 1.67 1.33 1.67 1.33 1.67 0.67 1.33 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 2.00 1.00 0.67 1.67 1.33 1.67 1.00 1.33 1.00 0.67 0.67 0.67 0.67 0.67 1.67 0.67 1.00 1.67 0.67 2.00 50 3 48 3 48 22 3 20 37 16 8 45 18 25 34 24 45 22 50 2 49 39 1 29 21 19 11 20 15 50 26 28 48 21 3 Cl O Cl O Cl C O C H C C N C C H C N C Cl O Cl H O H C C C C C Cl C H Cl C O -11.181 1.00 51 A 31.81 13.33 5.03 3.97 2.80 2.76 2.66 2.48 2.34 2.19 2.15 2.06 1.25 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S P:y S P:x S P:x S P:y D:xy P:y P:y D:z2 -9.088 -9.088 -24.021 -8.569 -6.494 -9.088 -6.494 -8.569 -6.494 -5.325 -5.163 -9.088 -5.325 -5.163 1.33 1.33 2.00 1.67 1.00 1.33 1.00 1.67 1.00 0.67 0.60 1.33 0.67 0.60 4 4 4 47 30 4 43 47 42 10 44 5 7 44 O O O Cl H O H Cl H C V O C V -11.007 1.00 52 A 10.24 8.32 7.24 5.57 5.42 4.25 3.74 3.10 2.87 2.83 2.33 2.06 1.85 1.60 1.46 1.39 1.31 1.13 1.13 1.10 1.05 1.01 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 P:y P:y P:x P:x P:y P:z P:x P:y P:y P:y P:y P:x S P:z P:x P:z P:y P:x P:y P:x -8.569 -6.494 -9.088 -5.325 -8.569 -5.325 -5.325 -9.088 -5.325 -9.088 -5.325 -8.569 -5.325 -9.088 -20.758 -8.569 -5.325 -7.115 -5.325 -8.569 -8.569 4.656 1.67 1.00 1.33 0.67 1.67 0.67 0.67 1.33 0.67 1.33 0.67 1.67 0.67 1.33 2.00 1.67 0.67 1.00 0.67 1.67 1.67 0.00 47 30 4 10 47 7 7 4 10 1 9 49 6 1 47 47 6 45 25 49 50 7 Cl H O C Cl C C O C O C Cl C O Cl Cl C N C Cl Cl C -10.980 1.00 53 A 13.35 9.81 9.13 8.77 4.84 4.06 2.74 2.18 1.83 1.71 1.66 1.47 1.46 1.39 1.29 1.16 1.12 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:y S P:y P:y P:z P:x P:z P:y P:x P:x S P:y P:z S S P:x P:y P:x P:x -8.569 -6.494 -5.325 -5.325 -8.569 -9.088 -5.325 -8.569 -5.325 -8.569 -20.758 4.656 -5.325 -13.801 -6.494 -8.569 -5.325 -5.325 -9.088 1.67 1.00 0.67 0.67 1.67 1.33 0.67 1.67 0.67 1.67 2.00 0.00 0.67 2.00 1.00 1.67 0.67 0.67 1.33 46 33 17 14 46 2 12 50 19 46 46 17 20 12 36 51 19 20 3 Cl H C C Cl O C Cl C Cl Cl C C C H Cl C C O -10.888 1.00 54 A 12.40 7.19 4.41 4.08 3.45 3.14 2.78 2.66 2.63 2.34 2.21 2.01 1.93 1.74 1.70 1.59 1.46 1.43 1.40 1.32 1.19 1.17 1.16 1.12 1.10 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 P:y S P:y P:z P:x P:y P:y P:x P:x P:z P:x P:z P:x P:x P:y P:y P:z P:y P:x P:x P:z P:x S P:x P:z P:z -8.569 -6.494 -5.325 -9.088 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -5.325 -8.569 -8.569 -5.325 -9.088 -9.088 -9.088 4.656 -5.325 -8.569 -5.325 -8.569 -20.758 -9.088 -9.088 -5.325 1.67 1.00 0.67 1.33 0.67 0.67 1.67 0.67 0.67 0.67 0.67 1.67 1.67 0.67 1.33 1.33 1.33 0.00 0.67 1.67 0.67 1.67 2.00 1.33 1.33 0.67 50 36 23 3 19 20 46 23 22 20 20 48 50 12 4 3 1 20 15 51 17 48 50 5 2 6 Cl H C O C C Cl C C C C Cl Cl C O O O C C Cl C Cl Cl O O C -10.767 1.00 55 A 7.74 5.90 5.54 5.50 4.22 3.95 3.92 3.26 3.25 3.20 3.04 3.02 2.72 2.10 2.05 2.01 1.89 1.75 1.56 1.36 1.36 1.35 1.33 1.31 1.28 1.27 1.21 1.20 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 P:x P:z P:z P:y P:z P:x P:y P:z P:y P:y P:y P:x P:x P:y P:z P:x P:x P:z P:x S P:z P:x P:z P:y P:x P:z P:x P:x S -9.088 -5.325 -9.088 -5.325 -5.325 -5.325 -8.569 -5.325 -9.088 -5.325 -5.325 -8.569 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -6.494 -5.325 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 -7.115 -6.494 1.33 0.67 1.33 0.67 0.67 0.67 1.67 0.67 1.33 0.67 0.67 1.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.67 0.67 1.00 1.00 3 17 2 20 19 12 46 12 2 23 19 50 48 22 22 24 15 14 21 36 16 20 13 12 19 50 17 45 33 O C O C C C Cl C O C C Cl Cl C C C C C C H C C C C C Cl C N H -10.677 1.00 56 A 12.97 10.85 8.02 5.42 5.11 4.22 3.76 3.24 3.20 2.31 2.03 1.69 1.64 1.61 1.55 1.53 1.51 1.39 1.39 1.18 1.14 1.12 1.12 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 P:z P:z P:z P:z P:z P:z P:z P:y P:z P:x P:x P:z P:y P:x P:x P:y P:z P:x P:z S P:x P:z P:y P:y -5.325 -5.325 -9.088 -5.325 -5.325 -5.325 -8.569 -9.088 -5.325 -7.115 -5.325 -5.325 -7.115 -5.325 -5.325 -9.088 -9.088 -5.325 -8.569 -6.494 -5.325 -5.325 -5.325 -5.325 0.67 0.67 1.33 0.67 0.67 0.67 1.67 1.33 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.33 1.33 0.67 1.67 1.00 0.67 0.67 0.67 0.67 6 7 1 9 11 8 47 1 10 45 8 18 45 11 19 3 3 6 49 29 18 25 26 7 C C O C C C Cl O C N C C N C C O O C Cl H C C C C -10.461 1.00 57 A 8.08 6.05 5.02 4.28 4.06 3.59 2.97 2.79 2.62 2.56 2.09 1.73 1.68 1.52 1.47 1.45 1.44 1.30 1.24 1.22 1.20 1.14 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 S P:x S P:z S P:y P:y P:x P:x P:y P:x P:x P:y P:y P:y P:y P:y P:x P:y P:x P:y P:y P:x P:z S -6.494 -5.325 -6.494 -5.325 -6.494 -5.325 -9.088 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -7.115 -5.325 -5.325 -9.088 -9.088 -9.088 -5.325 -6.494 1.00 0.67 1.00 0.67 1.00 0.67 1.33 0.67 0.67 0.67 1.67 0.67 0.67 1.67 0.67 0.67 0.67 1.00 0.67 0.67 1.33 1.33 1.33 0.67 1.00 34 16 32 18 29 26 5 8 13 13 51 18 17 49 7 18 14 45 27 12 1 2 3 16 38 H C H C H C O C C C Cl C C Cl C C C N C C O O O C H -10.400 1.00 58 A 7.21 5.18 5.09 4.04 3.31 3.24 3.17 2.85 2.56 2.48 2.36 2.08 2.07 2.01 1.79 1.67 1.64 1.55 1.46 1.41 1.23 1.14 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 P:y P:z P:x P:z P:z P:z P:x S P:z P:y P:z P:z S P:z S P:x S P:z P:x S -6.494 -5.325 -5.325 -7.115 -5.325 -5.325 -5.325 -9.088 -5.325 -6.494 -5.325 -9.088 -5.325 -5.325 -6.494 -5.325 -6.494 -5.325 -6.494 -5.325 -5.325 -6.494 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.33 0.67 1.00 0.67 1.33 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 29 8 25 45 11 7 26 1 26 39 24 5 8 6 31 12 38 10 37 18 9 30 H C C N C C C O C H C O C C H C H C H C C H -10.314 1.00 59 A 18.40 7.52 7.31 5.78 5.67 3.92 2.12 2.09 1.77 1.58 1.54 1.49 1.48 1.48 1.46 1.20 1.12 1.11 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x S P:y P:z P:z P:x P:y P:z S P:z S P:y S S P:z P:y P:z S P:x -9.088 -9.088 -6.494 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -6.494 -5.325 -6.494 -5.325 -6.494 -6.494 -9.088 -5.325 -5.325 -6.494 -5.325 1.33 1.33 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.33 0.67 0.67 1.00 0.67 5 5 35 27 21 24 27 25 25 36 18 37 23 39 34 5 14 23 28 20 O O H C C C C C C H C H C H H O C C H C -10.245 1.00 60 A 7.87 5.36 4.46 3.99 3.88 3.52 3.27 2.94 2.85 2.43 2.26 2.03 2.01 2.00 1.92 1.77 1.60 1.56 1.32 1.19 1.15 1.08 1.06 1.05 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 P:x P:y S S S P:z P:x P:x P:z P:z P:z S P:z P:y P:z S P:x P:y P:x P:x P:z P:x P:x P:x P:x -5.325 -9.088 -6.494 -6.494 -6.494 -5.325 -5.325 -9.088 -5.325 -8.569 -7.115 -6.494 -5.325 -5.325 -5.325 -6.494 -9.088 -5.325 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 0.67 1.33 1.00 1.00 1.00 0.67 0.67 1.33 0.67 1.67 1.00 1.00 0.67 0.67 0.67 1.00 1.33 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 25 5 37 31 35 21 20 3 26 48 45 38 16 25 19 34 5 27 17 22 12 8 48 24 11 C O H H H C C O C Cl N H C C C H O C C C C C Cl C C -10.148 1.00 61 A 14.71 4.61 4.58 4.52 3.89 3.17 2.98 2.65 2.27 2.25 2.19 2.09 2.06 2.01 1.97 1.92 1.69 1.59 1.48 1.38 1.31 1.28 1.15 1.04 1.00 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 P:y P:x P:y S P:y P:z P:y P:z S S P:x P:z P:y P:y P:x P:x P:z S P:y P:y S P:x P:x P:z P:y P:z -9.088 -9.088 -5.325 -6.494 -5.325 -5.325 -5.325 -5.325 -6.494 -6.494 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -6.494 -5.325 -5.325 -6.494 -9.088 -8.569 -8.569 -5.325 -5.325 1.33 1.33 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.67 0.67 0.67 1.00 0.67 0.67 1.00 1.33 1.67 1.67 0.67 0.67 5 5 18 28 27 13 25 16 35 37 27 17 21 15 51 19 14 33 23 20 36 3 50 46 12 22 O O C H C C C C H H C C C C Cl C C H C C H O Cl Cl C C -10.034 1.00 62 A 6.10 5.63 5.63 4.22 3.77 3.33 3.21 3.07 3.03 2.61 2.51 2.32 2.07 2.03 2.03 1.87 1.66 1.60 1.59 1.47 1.37 1.33 1.24 1.20 1.13 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 P:y S P:y S S P:y P:x P:x P:y P:y S S P:y S P:y P:x P:z S P:x P:x P:y P:z P:y P:x P:y P:z -8.569 -6.494 -5.325 -6.494 -6.494 -5.325 -5.325 -8.569 -5.325 -5.325 -6.494 -6.494 -5.325 -6.494 -5.325 -8.569 -5.325 -6.494 -5.325 -9.088 -5.325 -5.325 4.656 -5.325 -5.325 -5.325 1.67 1.00 0.67 1.00 1.00 0.67 0.67 1.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.67 0.67 1.00 0.67 1.33 0.67 0.67 0.00 0.67 0.67 0.67 49 30 26 38 34 10 26 47 8 18 39 28 9 35 11 49 21 33 11 1 14 7 9 16 16 26 Cl H C H H C C Cl C C H H C H C Cl C H C O C C C C C C -9.845 1.00 63 A 7.01 4.17 3.73 3.34 2.83 2.77 2.70 2.61 2.40 2.29 2.26 2.08 1.89 1.78 1.76 1.76 1.58 1.57 1.55 1.54 1.53 1.38 1.28 1.26 1.22 1.16 1.10 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 1 1 P:x P:y P:x S P:x P:y P:x P:y P:x S P:x P:y P:y P:x P:y S P:y P:z P:x P:z P:x P:x P:x P:y S P:z P:z P:y S -8.569 -8.569 -5.325 -6.494 -9.088 -8.569 -5.325 -5.325 -8.569 -6.494 -5.325 -5.325 -8.569 -5.325 -5.325 -6.494 -5.325 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -6.494 -5.325 -5.325 -5.325 -6.494 1.67 1.67 0.67 1.00 1.33 1.67 0.67 0.67 1.67 1.00 0.67 0.67 1.67 0.67 0.67 1.00 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 51 49 17 33 2 51 13 18 48 29 15 16 46 14 14 35 26 51 10 20 21 8 16 7 39 22 26 11 38 Cl Cl C H O Cl C C Cl H C C Cl C C H C Cl C C C C C C H C C C H -9.669 1.00 64 A 4.60 3.85 3.23 2.96 2.54 2.39 2.33 2.19 1.98 1.94 1.88 1.83 1.71 1.62 1.55 1.55 1.54 1.48 1.47 1.46 1.39 1.38 1.37 1.37 1.29 1.25 1.15 1.07 1.06 1.04 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 S S P:x P:z P:z P:y P:z P:x P:z S P:y P:x P:y P:z S P:y P:z P:z P:z P:x P:y P:x P:y S P:x S P:x P:y P:x P:y P:y P:y -6.494 -6.494 -9.088 -9.088 -5.325 -5.325 -5.325 -8.569 -8.569 -6.494 -5.325 -8.569 -5.325 -8.569 -6.494 -5.325 -8.569 -8.569 -8.569 -8.569 -8.569 -5.325 -9.088 -6.494 -5.325 -6.494 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 1.00 1.00 1.33 1.33 0.67 0.67 0.67 1.67 1.67 1.00 0.67 1.67 0.67 1.67 1.00 0.67 1.67 1.67 1.67 1.67 1.67 0.67 1.33 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 30 36 1 3 16 15 8 48 48 33 23 49 9 47 32 10 50 46 49 51 47 9 2 29 24 34 21 21 6 22 18 11 H H O O C C C Cl Cl H C Cl C Cl H C Cl Cl Cl Cl Cl C O H C H C C C C C C -9.537 1.00 65 A 7.00 5.89 5.57 4.75 4.26 4.25 4.07 3.89 3.86 3.73 3.35 3.28 3.21 2.31 2.01 1.97 1.83 1.82 1.76 1.67 1.62 1.59 1.43 1.35 1.26 1.22 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:x P:z P:x P:z P:z P:z P:y P:z P:z P:y P:z P:x P:x P:y P:x P:y P:y P:y P:z P:z P:z P:z P:x P:y -5.325 -9.088 -8.569 -5.325 -9.088 -8.569 -8.569 -5.325 -8.569 -8.569 -5.325 -5.325 -9.088 -5.325 -8.569 -5.325 -5.325 -9.088 -5.325 -9.088 -5.325 -9.088 -5.325 -5.325 -9.088 -5.325 0.67 1.33 1.67 0.67 1.33 1.67 1.67 0.67 1.67 1.67 0.67 0.67 1.33 0.67 1.67 0.67 0.67 1.33 0.67 1.33 0.67 1.33 0.67 0.67 1.33 0.67 22 2 48 15 3 49 51 9 48 48 22 22 1 21 51 21 23 2 23 3 8 3 10 16 2 15 C O Cl C O Cl Cl C Cl Cl C C O C Cl C C O C O C O C C O C -9.467 1.00 66 A 6.02 3.24 3.20 3.01 2.87 2.86 2.82 2.75 2.68 2.62 2.54 2.38 2.34 2.30 1.99 1.91 1.80 1.67 1.64 1.62 1.51 1.50 1.47 1.46 1.26 1.22 1.22 1.20 1.18 1.18 1.13 1.13 1.06 1.06 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:z S S P:x S S P:y P:x P:x P:y P:x P:y P:y P:z P:y P:y P:x S S P:x S S P:z P:z P:x P:z P:y P:x P:y P:x P:x P:y P:x P:z P:x P:y -5.325 -6.494 -6.494 -5.325 -6.494 -6.494 -9.088 -5.325 -5.325 -9.088 -5.325 -8.569 -8.569 -5.325 -8.569 -5.325 -5.325 -6.494 -6.494 -9.088 -6.494 -6.494 -7.115 -5.325 -5.325 -5.325 -5.325 -7.115 -5.325 -8.569 -5.325 -5.325 -8.569 -5.325 4.656 -9.088 0.67 1.00 1.00 0.67 1.00 1.00 1.33 0.67 0.67 1.33 0.67 1.67 1.67 0.67 1.67 0.67 0.67 1.00 1.00 1.33 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.67 0.67 0.67 1.67 0.67 0.00 1.33 18 29 32 26 34 33 2 10 9 1 11 47 46 26 49 16 8 31 39 1 30 36 45 15 25 17 12 45 22 48 6 14 50 14 11 5 C H H C H H O C C O C Cl Cl C Cl C C H H O H H N C C C C N C Cl C C Cl C C O -9.427 1.00 67 A 5.69 4.67 4.30 3.46 3.20 3.04 2.59 2.52 2.33 2.32 2.14 2.12 2.01 1.87 1.82 1.59 1.56 1.55 1.52 1.47 1.44 1.36 1.34 1.32 1.20 1.15 1.02 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 1 S P:y P:z S P:x P:y S P:y P:y P:z S P:x S P:z P:z P:z P:z P:y P:z S P:y P:y P:y P:y P:x S P:y P:z -6.494 -5.325 -9.088 -6.494 -5.325 -8.569 -6.494 -8.569 -5.325 -5.325 -6.494 -9.088 -6.494 -9.088 -8.569 -8.569 -5.325 -5.325 -8.569 -6.494 -5.325 -5.325 -5.325 -8.569 -5.325 -6.494 -5.325 -9.088 1.00 0.67 1.33 1.00 0.67 1.67 1.00 1.67 0.67 0.67 1.00 1.33 1.00 1.33 1.67 1.67 0.67 0.67 1.67 1.00 0.67 0.67 0.67 1.67 0.67 1.00 0.67 1.33 38 26 1 37 25 50 30 49 10 9 36 1 31 3 49 48 6 21 47 33 8 24 11 47 26 28 14 2 H C O H C Cl H Cl C C H O H O Cl Cl C C Cl H C C C Cl C H C O -9.368 1.00 68 A 15.11 11.28 8.61 4.23 2.93 2.85 2.82 2.58 2.44 2.20 1.97 1.84 1.76 1.71 1.48 1.45 1.33 1.27 1.23 1.16 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 P:y P:z S S P:z P:y P:z P:x S P:z P:x P:y P:x P:y -8.569 -5.325 -9.088 -9.088 -5.325 -5.325 -5.325 -5.325 -6.494 -6.494 -8.569 -5.325 -8.569 -8.569 -6.494 -5.325 -5.325 -8.569 -5.325 -5.325 1.67 0.67 1.33 1.33 0.67 0.67 0.67 0.67 1.00 1.00 1.67 0.67 1.67 1.67 1.00 0.67 0.67 1.67 0.67 0.67 49 9 1 2 6 10 18 8 28 33 51 14 46 48 32 12 22 51 13 16 Cl C O O C C C C H H Cl C Cl Cl H C C Cl C C -9.340 1.00 69 A 4.85 4.47 4.40 4.09 3.98 3.85 3.58 3.50 3.41 2.97 2.59 2.32 2.18 2.14 1.81 1.79 1.77 1.69 1.62 1.61 1.61 1.56 1.48 1.42 1.38 1.35 1.26 1.07 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 P:y P:z P:x P:y S P:z S S P:z P:z S P:z P:y P:z P:x P:x P:y P:z S P:y P:y P:z P:x P:y P:z P:z P:x P:x P:y -5.325 -8.569 -8.569 -8.569 -6.494 -5.325 -6.494 -6.494 -5.325 -9.088 -6.494 -8.569 -5.325 -9.088 -5.325 -5.325 -5.325 -5.325 -6.494 -5.325 -8.569 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -9.088 0.67 1.67 1.67 1.67 1.00 0.67 1.00 1.00 0.67 1.33 1.00 1.67 0.67 1.33 0.67 0.67 0.67 0.67 1.00 0.67 1.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 1.33 18 49 51 50 32 9 36 28 15 3 37 51 21 1 25 14 19 18 31 24 49 48 13 23 25 6 16 20 1 C Cl Cl Cl H C H H C O H Cl C O C C C C H C Cl Cl C C C C C C O -9.242 1.00 70 A 7.19 5.56 5.28 4.04 3.94 3.52 3.47 2.56 2.34 2.17 2.12 2.07 1.98 1.89 1.85 1.62 1.58 1.53 1.46 1.45 1.41 1.39 1.20 1.12 1.11 1.09 1.07 1.06 1.00 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 1 1 1 1 P:x P:y P:y P:x P:x P:z P:x P:x P:y P:z P:x P:x P:y P:x S P:z P:x D:x2-y2 P:x P:y S P:y S P:x P:y P:y P:x P:y S P:x -9.088 -9.088 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 -9.088 -5.325 -5.325 -5.325 -6.494 -5.325 -5.325 -5.163 -7.115 -9.088 -6.494 -8.569 -6.494 4.656 -5.325 -9.088 -8.569 -8.569 -6.494 -5.325 1.33 1.33 1.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 1.33 0.67 0.67 0.67 1.00 0.67 0.67 0.60 1.00 1.33 1.00 1.67 1.00 0.00 0.67 1.33 1.67 1.67 1.00 0.67 4 2 51 11 26 18 13 18 49 14 1 15 15 9 34 13 10 44 45 4 39 47 33 26 12 1 46 46 32 14 O O Cl C C C C C Cl C O C C C H C C V N O H Cl H C C O Cl Cl H C -9.158 1.00 71 A 7.54 6.76 5.99 5.70 5.07 4.66 4.47 4.39 4.19 3.80 3.67 2.54 1.95 1.86 1.77 1.67 1.55 1.50 1.29 1.24 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 P:y P:z P:x P:x P:y P:z S P:z P:z S S P:y P:z P:z P:x P:z S P:z P:y P:z P:z P:x -8.569 -5.325 -5.325 -9.088 -9.088 -5.325 -6.494 -5.325 -5.325 -6.494 -6.494 -5.325 -5.325 -7.115 -8.569 -5.325 -6.494 4.656 -5.325 -8.569 4.656 -5.325 1.67 0.67 0.67 1.33 1.33 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.67 0.67 1.00 0.00 0.67 1.67 0.00 0.67 48 24 25 4 3 23 31 25 26 39 35 22 22 45 50 21 36 24 25 51 25 22 Cl C C O O C H C C H H C C N Cl C H C C Cl C C -8.991 1.00 72 A 11.11 9.25 7.32 6.16 3.59 3.49 2.69 2.63 2.54 2.47 2.33 2.30 2.00 1.94 1.85 1.77 1.63 1.62 1.56 1.47 1.43 1.27 1.12 1.12 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:x P:x P:z P:x P:z P:x P:z P:z P:x P:z P:x P:x P:y P:y P:z P:x P:y P:y S P:y P:x P:x P:x -8.569 -8.569 -9.088 -5.325 -8.569 -9.088 -8.569 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -8.569 -5.325 -8.569 -5.325 -8.569 -5.325 -6.494 -8.569 -8.569 -5.325 -5.325 1.67 1.67 1.33 0.67 1.67 1.33 1.67 0.67 0.67 0.67 1.67 0.67 0.67 1.67 0.67 1.67 0.67 1.67 0.67 1.00 1.67 1.67 0.67 0.67 51 48 3 15 51 2 50 22 12 23 46 22 25 50 22 48 20 51 19 31 48 46 19 15 Cl Cl O C Cl O Cl C C C Cl C C Cl C Cl C Cl C H Cl Cl C C -8.833 1.00 73 A 52.20 5.43 2.08 1.67 1.48 1.47 1.09 1.08 1.07 1.01 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y D:x2-y2 P:x P:y P:z P:x P:z P:x -9.088 -9.088 -8.569 -5.163 -8.569 -8.569 -8.569 11.031 -8.569 11.031 1.33 1.33 1.67 0.60 1.67 1.67 1.67 0.00 1.67 0.00 4 4 48 44 46 50 47 42 50 43 O O Cl V Cl Cl Cl H Cl H -8.753 1.00 74 A 15.37 12.81 7.38 5.43 5.02 4.81 4.81 4.80 3.08 2.82 2.21 1.82 1.71 1.53 1.27 1.14 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:x P:z P:z P:x P:y P:x P:z P:x P:y P:x P:z P:z P:y P:y -8.569 -8.569 -8.569 -8.569 -8.569 -5.325 -9.088 -8.569 -5.325 -9.088 -9.088 -5.325 -8.569 -8.569 -8.569 -9.088 -5.325 1.67 1.67 1.67 1.67 1.67 0.67 1.33 1.67 0.67 1.33 1.33 0.67 1.67 1.67 1.67 1.33 0.67 46 50 46 46 50 17 4 50 20 2 3 20 48 51 48 2 17 Cl Cl Cl Cl Cl C O Cl C O O C Cl Cl Cl O C -8.671 1.00 75 A 43.76 12.25 10.36 5.44 2.23 2.18 1.64 1.64 1.49 1.34 1.23 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:x P:y P:z P:z P:z P:x P:y P:z P:z -8.569 -9.088 -5.325 -8.569 -8.569 -8.569 -5.325 -5.325 -5.325 -9.088 -9.088 -5.325 -5.325 1.67 1.33 0.67 1.67 1.67 1.67 0.67 0.67 0.67 1.33 1.33 0.67 0.67 47 1 7 49 47 47 8 6 10 4 1 9 11 Cl O C Cl Cl Cl C C C O O C C -8.232 1.00 76 A 13.38 11.80 11.53 7.43 6.15 4.95 4.44 3.54 2.41 2.40 1.86 1.79 1.58 1.51 1.50 1.38 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:z P:y P:y P:y P:x P:z P:z P:z P:y P:y P:x P:x P:x -8.569 -9.088 -8.569 -8.569 -9.088 -8.569 -8.569 -9.088 -8.569 -9.088 -5.325 -5.325 -5.325 -9.088 -9.088 -5.325 -5.325 1.67 1.33 1.67 1.67 1.33 1.67 1.67 1.33 1.67 1.33 0.67 0.67 0.67 1.33 1.33 0.67 0.67 46 3 50 50 2 50 46 2 46 3 17 12 19 3 2 20 19 Cl O Cl Cl O Cl Cl O Cl O C C C O O C C -7.850 1.00 77 A 12.39 5.21 5.16 4.38 3.74 3.03 2.51 2.49 2.39 2.29 2.27 2.17 2.07 2.07 1.80 1.69 1.64 1.62 1.61 1.55 1.45 1.39 1.38 1.31 1.22 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:y P:y P:x P:x P:z P:z P:y P:z P:z P:z P:x S S S P:x P:y P:z P:x P:y S P:x P:z P:z P:y P:y P:z -7.115 -9.088 -9.088 -8.569 -8.569 -8.569 -8.569 -8.569 -8.569 -9.088 -7.115 -6.494 -6.494 -6.494 -8.569 -5.325 -5.325 -8.569 -8.569 -6.494 -8.569 -8.569 -9.088 -5.325 -9.088 -5.325 1.00 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.00 1.00 1.00 1.00 1.67 0.67 0.67 1.67 1.67 1.00 1.67 1.67 1.33 0.67 1.33 0.67 45 2 1 47 49 46 47 47 51 3 45 28 38 37 49 26 11 48 48 39 50 50 2 25 1 13 N O O Cl Cl Cl Cl Cl Cl O N H H H Cl C C Cl Cl H Cl Cl O C O C -7.759 1.00 78 A 43.27 16.91 5.89 4.89 4.16 1.41 1.28 1.19 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:y P:y P:x P:x -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 49 47 47 49 51 48 51 48 Cl Cl Cl Cl Cl Cl Cl Cl -7.717 1.00 79 A 11.89 11.58 6.38 6.08 5.53 3.19 2.90 2.81 2.39 2.29 2.07 2.04 2.02 1.88 1.83 1.78 1.72 1.42 1.42 1.29 1.29 1.28 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 1 P:z P:z P:z P:x P:z P:z P:z P:z P:y P:x P:z P:x P:x P:y P:y D:xz P:y P:x P:z P:x S S P:x P:z P:x P:x -8.569 -8.569 -8.569 -8.569 -9.088 -5.325 -5.325 -9.088 -7.115 -5.325 -8.569 -8.569 -5.325 -9.088 -5.325 -5.163 -5.325 -7.115 -5.325 -9.088 -6.494 -6.494 -5.325 -8.569 -8.569 -9.088 1.67 1.67 1.67 1.67 1.33 0.67 0.67 1.33 1.00 0.67 1.67 1.67 0.67 1.33 0.67 0.60 0.67 1.00 0.67 1.33 1.00 1.00 0.67 1.67 1.67 1.33 48 51 50 48 2 13 14 5 45 24 46 51 23 3 13 44 23 45 24 5 40 41 14 47 49 3 Cl Cl Cl Cl O C C O N C Cl Cl C O C V C N C O H H C Cl Cl O -7.685 1.00 80 A 30.24 15.63 14.56 6.54 6.12 3.51 2.21 1.52 1.21 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:x P:z P:x P:z P:x P:y -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 51 46 51 51 46 49 49 47 48 Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.670 1.00 81 A 22.91 20.07 16.17 10.83 1.87 1.67 1.51 1.41 1.20 1.18 1.06 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:x P:z P:z P:x P:z P:y P:z P:z -8.569 -8.569 -8.569 -8.569 -8.569 -9.088 -8.569 -5.325 -7.115 -9.088 -8.569 1.67 1.67 1.67 1.67 1.67 1.33 1.67 0.67 1.00 1.33 1.67 48 50 48 50 51 2 49 23 45 5 49 Cl Cl Cl Cl Cl O Cl C N O Cl -7.621 1.00 82 A 15.99 6.99 6.87 5.51 5.14 4.31 3.88 3.40 3.39 2.78 2.22 2.09 2.04 1.83 1.64 1.42 1.41 1.22 1.17 1.12 1.01 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:y P:x P:z P:z P:x P:y P:z S P:x S P:z D:yz P:y D:xz P:z P:x P:y S -8.569 -9.088 -9.088 -7.115 -9.088 -5.325 -8.569 -9.088 -8.569 -5.325 -6.494 -8.569 -6.494 -8.569 -5.163 -5.325 -5.163 -5.325 -9.088 -9.088 -6.494 1.67 1.33 1.33 1.00 1.33 0.67 1.67 1.33 1.67 0.67 1.00 1.67 1.00 1.67 0.60 0.67 0.60 0.67 1.33 1.33 1.00 49 1 5 45 1 10 51 5 51 11 40 47 41 47 44 11 44 27 3 1 37 Cl O O N O C Cl O Cl C H Cl H Cl V C V C O O H -7.574 1.00 83 A 24.82 22.16 20.47 7.10 2.04 1.53 1.48 1.41 1.32 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:y P:z P:z P:z P:y -8.569 -8.569 -8.569 -8.569 -7.115 -5.325 -5.325 -9.088 -5.325 1.67 1.67 1.67 1.67 1.00 0.67 0.67 1.33 0.67 47 49 47 49 45 10 11 1 8 Cl Cl Cl Cl N C C O C -7.537 1.00 84 A 18.54 10.45 5.51 5.07 4.61 4.24 4.02 3.64 3.37 3.08 2.67 2.54 1.94 1.68 1.67 1.60 1.30 1.22 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:y P:y P:z P:z P:z P:z P:z P:x P:x P:y P:x D:yz S D:xy S P:z P:z -8.569 -9.088 -8.569 -9.088 -8.569 -5.325 -9.088 -5.325 -8.569 -8.569 -8.569 -9.088 -9.088 -8.569 -5.163 -6.494 -5.163 -6.494 -5.325 -5.325 1.67 1.33 1.67 1.33 1.67 0.67 1.33 0.67 1.67 1.67 1.67 1.33 1.33 1.67 0.60 1.00 0.60 1.00 0.67 0.67 49 1 47 1 47 11 5 10 48 47 50 5 2 48 44 40 44 41 8 9 Cl O Cl O Cl C O C Cl Cl Cl O O Cl V H V H C C -7.509 1.00 85 A 28.14 23.37 12.66 12.01 4.39 1.33 1.26 1.15 1 1 1 1 1 1 1 1 P:z P:y P:x P:z P:x P:y P:z P:x -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 0.67 50 48 50 48 46 51 51 21 Cl Cl Cl Cl Cl Cl Cl C -7.485 1.00 86 A 42.95 17.30 12.70 3.64 2.39 1.90 1.48 1.12 1.06 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:z P:z P:z P:y P:x P:x -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 46 51 46 51 50 48 48 51 16 Cl Cl Cl Cl Cl Cl Cl Cl C -7.300 1.00 87 A 12.90 7.26 7.22 4.40 4.37 4.19 3.62 3.35 3.26 2.69 2.67 2.60 2.24 2.22 2.20 2.02 1.80 1.61 1.51 1.33 1.33 1.15 1.11 1.05 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 P:z P:x P:y P:x P:z P:y P:x P:x P:z P:z P:x P:z P:x P:z P:y P:y P:x P:y P:y P:z P:x P:z P:x P:z P:x -8.569 -8.569 -9.088 -8.569 -8.569 -8.569 -9.088 -8.569 -8.569 -5.325 -9.088 -5.325 -5.325 -9.088 -8.569 -8.569 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -9.088 -8.569 -5.325 1.67 1.67 1.33 1.67 1.67 1.67 1.33 1.67 1.67 0.67 1.33 0.67 0.67 1.33 1.67 1.67 1.67 0.67 0.67 0.67 0.67 0.67 1.33 1.67 0.67 51 48 2 46 48 48 3 51 50 13 1 14 23 3 50 51 50 14 24 15 21 16 2 46 24 Cl Cl O Cl Cl Cl O Cl Cl C O C C O Cl Cl Cl C C C C C O Cl C -7.165 1.00 88 A 17.91 11.97 6.45 5.99 5.09 4.22 3.95 3.81 3.56 2.98 2.22 1.60 1.38 1.37 1.29 1.19 1.17 1.11 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:x P:y D:xy S P:z P:y S P:z P:x S S P:y P:z P:x S P:y -9.088 -9.088 -7.115 -9.088 -9.088 -5.163 -6.494 -9.088 -9.088 -6.494 -8.569 -7.115 -6.494 -6.494 -5.325 -5.325 -5.325 -6.494 -8.569 1.33 1.33 1.00 1.33 1.33 0.60 1.00 1.33 1.33 1.00 1.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.67 1 5 45 5 1 44 40 1 2 41 49 45 38 37 11 27 7 28 47 O O N O O V H O O H Cl N H H C C C H Cl -7.041 1.00 89 A 18.58 16.40 12.75 3.77 3.69 2.65 2.64 2.53 2.37 1.52 1.48 1.21 1.15 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:z D:x2-y2 P:z P:x P:z P:y P:x P:z P:x P:y P:y -9.088 -9.088 -9.088 -8.569 -5.163 -9.088 -9.088 -9.088 -5.325 -8.569 -5.325 -5.325 -5.325 -8.569 1.33 1.33 1.33 1.67 0.60 1.33 1.33 1.33 0.67 1.67 0.67 0.67 0.67 1.67 2 2 3 51 44 5 5 3 13 48 16 17 12 48 O O O Cl V O O O C Cl C C C Cl -6.740 1.00 90 A 25.97 17.20 6.27 5.31 4.25 2.56 2.51 2.05 1.85 1.74 1.67 1.37 1.29 1.21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:y P:y D:yz P:y P:x P:x P:z P:z S S P:y -9.088 -9.088 -9.088 -7.115 -9.088 -5.163 -5.325 -9.088 -9.088 -9.088 -5.325 -6.494 -6.494 -9.088 1.33 1.33 1.33 1.00 1.33 0.60 0.67 1.33 1.33 1.33 0.67 1.00 1.00 1.33 3 3 5 45 2 44 24 5 4 2 20 41 40 4 O O O N O V C O O O C H H O -6.585 1.00 91 A 8.12 6.65 5.58 5.58 5.04 4.76 3.32 3.27 3.12 3.11 2.99 2.61 2.24 2.13 1.97 1.94 1.94 1.70 1.68 1.42 1.42 1.41 1.39 1.38 1.36 1.08 1.03 1.01 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 P:z P:z P:z P:z P:z P:x P:x P:z P:z P:z P:x P:y P:z P:z P:x P:y P:x P:y P:y P:y P:z P:z P:z P:x P:x P:y P:y P:z P:y -5.325 -8.569 -5.325 -8.569 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -8.569 -5.325 -8.569 -5.325 -5.325 -8.569 -5.325 0.67 1.67 0.67 1.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 1.67 0.67 0.67 0.67 1.67 0.67 1.67 0.67 0.67 1.67 0.67 8 47 16 46 11 21 50 10 13 7 24 21 21 17 20 50 16 16 46 24 14 24 50 23 46 13 20 49 23 C Cl C Cl C C Cl C C C C C C C C Cl C C Cl C C C Cl C Cl C C Cl C -6.387 1.00 92 A 15.75 11.49 11.42 10.11 7.02 3.94 3.44 2.18 2.06 1.78 1.37 1.31 1.27 1.11 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:z P:z P:z P:z P:x P:x P:y S -5.325 -8.569 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -6.494 0.67 1.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 8 47 10 11 7 16 46 14 13 17 16 21 16 39 C Cl C C C C Cl C C C C C C H -6.075 1.00 93 A 7.04 6.25 5.57 5.41 4.97 4.80 4.44 3.76 3.65 3.41 3.39 3.23 3.04 2.62 2.56 2.49 2.48 2.21 2.14 1.99 1.98 1.96 1.78 1.46 1.37 1.35 1.31 1.29 1.18 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 1 1 1 1 P:z P:x P:z P:x P:x P:x P:z P:y P:z P:x P:z P:y P:z P:y P:z P:x P:y P:z P:y P:y P:x P:y P:z P:x P:x P:y P:y P:z S P:x -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 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -8.569 -8.569 -5.325 -5.325 -8.569 -5.325 -6.494 -5.325 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 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 1.67 0.67 0.67 1.67 0.67 1.00 0.67 14 21 16 23 50 24 13 21 46 20 17 23 21 50 23 14 24 24 14 20 16 16 50 46 13 13 46 20 32 17 C C C C Cl C C C Cl C C C C Cl C C C C C C C C Cl Cl C C Cl C H C -5.660 1.00 94 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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:z P:x P:x P:x P:y P:z P:x P:y P:y P:z P:y P:y P:x P:y P:z P:z P:y P:x P:z P:x S -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 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -18.623 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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 8 11 16 10 13 21 7 14 17 24 23 20 21 21 16 24 16 24 23 17 13 14 23 6 13 17 20 14 45 C C C C C C C C C C C C C C C C C C C C C C C C C C C C N -22.628 1.00 11 A 21.85 20.86 13.38 12.53 11.95 7.32 3.49 2.77 1.86 1.61 1.55 1.23 -1.13 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S S S S S S S P:y P:y S P:x P:x P:x -20.758 -13.801 -13.801 -20.758 -13.801 -13.801 -13.801 -24.021 -13.801 -8.569 -5.325 -6.494 4.656 -5.325 -5.325 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.67 0.67 1.00 0.00 0.67 0.67 49 9 7 47 8 10 11 1 6 49 6 29 11 8 10 Cl C C Cl C C C O C Cl C H C C C -22.521 1.00 12 A 20.26 18.92 11.78 11.06 10.65 6.51 3.06 2.49 2.45 2.23 1.63 1.54 1.43 1.35 1.27 1.25 -1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S P:x S S S S P:x P:x -20.758 -13.801 -13.801 -20.758 -13.801 -13.801 -13.801 -24.021 -20.758 -13.801 -5.325 -13.801 -13.801 -20.758 -13.801 -8.569 4.656 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 1.67 0.00 51 15 17 46 16 14 13 2 48 22 12 12 20 50 21 51 12 Cl C C Cl C C C O Cl C C C C Cl C Cl C -22.465 1.00 13 A 21.45 19.43 11.20 10.86 10.62 6.28 2.83 2.79 2.69 2.51 1.37 1.33 1.18 1.17 -1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S S S S S P:z -20.758 -13.801 -13.801 -20.758 -13.801 -13.801 -20.758 -13.801 -24.021 -13.801 -13.801 -13.801 -13.801 -20.758 4.656 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 0.00 48 22 20 50 21 23 51 24 3 15 17 16 19 46 19 Cl C C Cl C C Cl C O C C C C Cl C -21.962 1.00 14 A 43.53 25.74 11.91 6.90 2.32 1.69 1.61 -1.48 1.44 1.25 1.05 1.01 1 1 1 1 1 1 1 2 1 1 1 1 S S S S P:y S P:y P:y P:y P:y S P:x -20.758 -20.758 -13.801 -13.801 -5.325 -13.801 -5.325 4.656 -5.325 -8.569 -24.021 -5.325 2.00 2.00 2.00 2.00 0.67 2.00 0.67 0.00 0.67 1.67 2.00 0.67 47 49 7 9 8 10 9 8 7 47 1 6 Cl Cl C C C C C C C Cl O C -21.861 1.00 15 A 39.32 22.56 11.01 5.74 4.87 3.07 1.67 1.47 1.44 1.24 1.24 1.02 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:y P:y S P:y S S -20.758 -20.758 -13.801 -13.801 -20.758 -20.758 -5.325 -8.569 -13.801 -5.325 -13.801 -24.021 2.00 2.00 2.00 2.00 2.00 2.00 0.67 1.67 2.00 0.67 2.00 2.00 46 51 17 15 50 48 17 46 14 16 20 2 Cl Cl C C Cl Cl C Cl C C C O -21.828 1.00 16 A 40.85 21.71 10.89 5.50 5.10 2.94 1.52 1.44 1.39 1.35 1.12 1.02 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S P:y S P:y S P:y -20.758 -20.758 -13.801 -13.801 -20.758 -20.758 -13.801 -5.325 -13.801 -8.569 -24.021 -5.325 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 1.67 2.00 0.67 50 48 20 22 46 51 17 20 23 50 3 21 Cl Cl C C Cl Cl C C C Cl O C -20.925 1.00 17 A 18.86 16.89 7.44 7.37 6.75 5.08 4.87 3.36 2.81 2.56 2.43 2.25 1.97 1.72 1.71 1.57 1.48 1.29 1.25 -1.16 1.08 1 1 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 P:y P:y S S S S P:y P:y S P:x S P:y P:x -13.801 -20.758 -20.758 -13.801 -13.801 -20.758 -13.801 -13.801 -5.325 -5.325 -13.801 -13.801 -20.758 -24.021 -5.325 -5.325 -13.801 -5.325 -20.758 4.656 -7.115 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 2.00 0.67 0.67 2.00 0.67 2.00 0.00 1.00 11 49 47 10 13 51 26 6 9 6 18 14 46 1 10 7 24 9 48 6 45 C Cl Cl C C Cl C C C C C C Cl O C C C C Cl C N -20.738 1.00 18 A 12.25 11.54 11.17 10.93 5.44 5.23 5.14 5.01 3.95 2.83 2.29 2.19 2.14 1.42 1.24 1.24 1.22 1.17 1.08 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 P:x S P:y P:x P:y S P:z S -13.801 -13.801 -20.758 -20.758 -20.758 -13.801 -13.801 -20.758 -13.801 -13.801 -13.801 -5.325 -13.801 -5.325 -5.325 -5.325 -24.021 -5.325 -20.758 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 0.67 0.67 2.00 0.67 2.00 24 13 51 48 46 14 23 50 25 18 12 15 19 17 22 20 3 22 49 C C Cl Cl Cl C C Cl C C C C C C C C O C Cl -20.668 1.00 19 A 11.65 9.87 7.35 6.40 5.71 5.49 5.26 4.38 3.96 3.80 3.43 2.78 2.39 1.97 1.59 1.50 1.42 1.38 1.36 1.33 1.24 1.15 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 P:x P:z S P:y P:x P:y P:y -20.758 -13.801 -20.758 -20.758 -20.758 -13.801 -13.801 -20.758 -20.758 -13.801 -13.801 -13.801 -13.801 -18.623 -13.801 -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 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 48 24 51 49 50 13 23 46 47 11 14 10 19 45 12 15 22 6 20 22 9 17 Cl C Cl Cl Cl C C Cl Cl C C C C N C C C C C C C C -19.449 1.00 20 A 11.45 10.44 7.48 7.42 6.37 6.27 4.78 4.49 3.53 3.22 3.18 3.05 2.29 1.86 1.81 1.79 1.77 1.68 1.49 1.47 1.34 -1.11 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 2 1 1 S S S S S S S S S S S P:x S P:y S P:y S S S S P:x P:x P:x P:x -13.801 -13.801 -13.801 -20.758 -13.801 -13.801 -20.758 -20.758 -13.801 -13.801 -20.758 -7.115 -13.801 -5.325 -6.494 -5.325 -13.801 -6.494 -6.494 -13.801 -5.325 4.656 -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 1.00 2.00 0.67 1.00 0.67 2.00 1.00 1.00 2.00 0.67 0.00 0.67 0.67 8 26 11 47 18 16 49 46 13 7 51 45 9 7 39 9 17 38 29 15 10 11 11 6 C C C Cl C C Cl Cl C C Cl N C C H C C H H C C C C C -19.315 1.00 21 A 13.82 12.72 8.16 7.71 6.30 5.03 4.48 3.63 3.56 2.97 2.95 2.66 2.57 2.13 1.80 1.69 1.59 1.30 1.30 1.24 1.20 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 P:z S S S S S S S S P:y S S P:y S -13.801 -13.801 -13.801 -20.758 -13.801 -20.758 -13.801 -13.801 -7.115 -6.494 -13.801 -13.801 -20.758 -6.494 -6.494 -20.758 -6.494 -5.325 -13.801 -13.801 -5.325 -6.494 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 0.67 2.00 2.00 0.67 1.00 25 21 24 50 18 48 16 20 45 31 13 22 46 37 32 51 35 22 17 26 20 28 C C C Cl C Cl C C N H C C Cl H H Cl H C C C C H -18.876 1.00 22 A 10.02 9.55 7.23 6.91 5.86 4.51 4.19 3.78 3.45 2.92 2.61 2.58 2.56 2.41 1.66 1.65 1.63 1.61 1.57 1.37 1.36 1.25 1.10 1.05 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 S S S S S S S S S S S S S S S S S S P:y P:x S P:y P:x P:x S -13.801 -13.801 -13.801 -13.801 -13.801 -13.801 -20.758 -20.758 -13.801 -18.623 -13.801 -13.801 -13.801 -20.758 -6.494 -13.801 -6.494 -13.801 -5.325 -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 1.00 2.00 0.67 0.67 2.00 0.67 0.67 0.67 2.00 16 8 13 11 21 24 46 47 10 45 17 14 7 50 29 20 34 23 15 18 51 7 9 26 15 C C C C C C Cl Cl C N C C C Cl H C H C C C Cl C C C C -18.007 1.00 23 A 20.02 9.32 9.10 9.02 7.79 6.25 4.45 4.10 3.32 3.25 2.74 1.89 -1.23 1.20 1.06 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S S S S S S P:y P:x S S S P:y P:y S P:x P:x -13.801 -13.801 -13.801 -13.801 -20.758 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10.70 6.78 6.18 5.16 4.57 4.31 4.31 4.00 3.65 3.54 3.04 2.93 2.40 2.31 2.16 1.54 1.39 1.39 1.38 1.37 1.37 1.28 1.23 1.04 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 S S S S S S S S S S S S S S S S S S S S P:z S P:y P:z S -13.801 -13.801 -13.801 -13.801 -13.801 -20.758 -13.801 -13.801 -13.801 -20.758 -20.758 -13.801 -6.494 -20.758 -24.021 -13.801 -13.801 -24.021 -6.494 -13.801 -5.325 -20.758 -5.325 -7.115 -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 2.00 2.00 2.00 2.00 2.00 1.00 2.00 0.67 2.00 0.67 1.00 2.00 23 12 14 15 20 51 22 19 17 48 50 6 36 46 2 9 25 3 33 8 22 49 13 45 13 C C C C C Cl C C C Cl Cl C H Cl O C C O H C C Cl C N C -17.481 1.00 26 A 13.75 9.01 7.03 6.42 4.81 4.42 3.47 3.46 3.42 2.61 2.47 2.29 2.21 2.13 1.90 1.79 1.58 1.51 1.51 1.44 1.44 1.36 1.24 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 P:z S P:z S S S S S S S S S P:y P:z P:z S S P:x -13.801 -13.801 -13.801 -13.801 -20.758 -7.115 -24.021 -5.325 -13.801 -13.801 -13.801 -6.494 -13.801 -13.801 -6.494 -13.801 -6.494 -5.325 -5.325 -5.325 -6.494 -6.494 -5.325 2.00 2.00 2.00 2.00 2.00 1.00 2.00 0.67 2.00 2.00 2.00 1.00 2.00 2.00 1.00 2.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 19 21 25 22 48 45 3 20 24 18 26 35 20 12 31 16 37 24 19 24 32 39 19 C C C C Cl N O C C C C H C C H C H C C C H H C -17.402 1.00 27 A 8.97 8.06 7.34 7.06 6.73 6.36 4.14 3.17 2.86 2.32 2.31 2.14 2.01 1.91 1.80 1.75 1.60 1.59 1.45 1.42 1.37 1.26 1.26 1.20 1.20 1.11 1.07 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 1 S S S S S S P:x P:x P:x S S P:x S S S S S S P:x P:x S S S S S S P:y P:z P:y -13.801 -13.801 -13.801 -13.801 -13.801 -13.801 -7.115 -5.325 -5.325 -6.494 -13.801 -5.325 -6.494 -6.494 -6.494 -20.758 -13.801 -24.021 -5.325 -5.325 -24.021 -6.494 -20.758 -13.801 -13.801 -6.494 -5.325 -5.325 -5.325 2.00 2.00 2.00 2.00 2.00 2.00 1.00 0.67 0.67 1.00 2.00 0.67 1.00 1.00 1.00 2.00 2.00 2.00 0.67 0.67 2.00 1.00 2.00 2.00 2.00 1.00 0.67 0.67 0.67 26 8 16 12 18 6 45 11 7 29 15 17 34 39 38 51 9 2 12 9 1 28 49 10 13 32 15 17 6 C C C C C C N C C H C C H H H Cl C O C C O H Cl C C H C C C -16.232 1.00 28 A 7.37 4.12 3.85 3.74 3.61 3.38 3.09 2.34 2.08 2.01 2.00 1.94 1.86 1.84 1.80 1.79 1.77 1.77 1.69 1.64 1.59 1.59 1.54 1.54 1.53 1.45 1.43 1.40 1.39 1.37 1.37 1.32 1.31 1.24 1.20 1.17 1.15 1.09 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 1 1 1 1 S S S S S S S P:x P:x S S S P:x P:x S S S S S S P:x P:z P:z S S S S P:x P:x S S P:y P:x S P:z S P:z S P:z -18.623 -13.801 -13.801 -13.801 -13.801 -13.801 -13.801 -5.325 -5.325 -13.801 -6.494 -6.494 -5.325 -5.325 -13.801 -6.494 -6.494 -6.494 -13.801 -13.801 -5.325 -5.325 -5.325 -6.494 -13.801 -6.494 -6.494 -5.325 -5.325 -13.801 -13.801 -5.325 -5.325 -13.801 -5.325 -6.494 -5.325 -13.801 -5.325 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 1.00 1.00 0.67 0.67 2.00 1.00 1.00 1.00 2.00 2.00 0.67 0.67 0.67 1.00 2.00 1.00 1.00 0.67 0.67 2.00 2.00 0.67 0.67 2.00 0.67 1.00 0.67 2.00 0.67 45 18 16 25 8 26 21 18 9 11 28 37 7 17 14 34 38 29 10 13 11 25 20 31 12 32 35 6 26 23 6 15 10 19 13 39 24 24 22 N C C C C C C C C C H H C C C H H H C C C C C H C H H C C C C C C C C H C C C -15.902 1.00 29 A 35.22 15.00 12.25 11.60 6.59 5.80 4.75 1.56 1.55 1.01 1 1 1 1 1 1 1 1 1 1 S S S S P:x P:z P:y P:z P:x D:z2 -13.801 -6.494 -24.021 -6.494 -9.088 -9.088 -9.088 11.031 -5.325 -5.163 2.00 1.00 2.00 1.00 1.33 1.33 1.33 0.00 0.67 0.60 27 41 5 40 5 5 5 41 27 44 C H O H O O O H C V -15.198 1.00 30 A 6.19 5.42 3.73 3.63 3.44 3.11 2.85 2.74 2.66 2.59 2.50 2.34 2.30 2.04 2.03 1.97 1.71 1.63 1.56 1.53 1.38 1.32 1.26 1.26 1.22 1.18 1.11 1.07 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 1 1 1 1 S P:x S S P:y S P:z S P:y S S P:x S S P:y S P:x S S P:y P:y P:z P:x S S P:z P:z P:z S P:y -13.801 -5.325 -6.494 -13.801 -5.325 -20.758 -7.115 -13.801 -5.325 -6.494 -13.801 -5.325 -13.801 -13.801 -5.325 -13.801 -5.325 -6.494 -6.494 -5.325 -5.325 -5.325 -8.569 -13.801 -18.623 -5.325 -5.325 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1.00 1.33 0.67 20 24 19 19 50 23 36 37 22 45 50 24 22 21 25 25 35 21 11 25 15 9 24 26 13 8 23 45 3 10 C C C C Cl C H H C N Cl C C C C C H C C C C C C C C C C N O C -14.977 1.00 32 A 7.65 5.14 4.44 3.97 3.83 3.60 3.56 3.46 3.10 2.82 2.62 2.42 2.36 2.34 2.27 2.25 2.16 2.14 2.06 1.89 1.83 1.42 1.38 1.26 1.25 1.24 1.23 1.20 1.11 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 1 1 1 1 S P:y S P:y S S S S P:y P:y P:y S S S P:x S P:y P:z P:x P:y S P:x P:y P:y P:y P:y S S P:z S P:x -13.801 -5.325 -13.801 -5.325 -20.758 -6.494 -13.801 -13.801 -5.325 -5.325 -8.569 -6.494 -13.801 -20.758 -5.325 -6.494 -5.325 -5.325 -5.325 -5.325 -13.801 -5.325 -5.325 -5.325 -9.088 -8.569 -13.801 -13.801 -5.325 -13.801 -5.325 2.00 0.67 2.00 0.67 2.00 1.00 2.00 2.00 0.67 0.67 1.67 1.00 2.00 2.00 0.67 1.00 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 1.33 1.67 2.00 2.00 0.67 2.00 0.67 17 12 7 13 46 33 13 14 8 11 46 30 10 47 6 28 15 12 16 16 18 9 14 18 2 47 9 6 15 11 13 C C C C Cl H C C C C Cl H C Cl C H C C C C C C C C O Cl C C C C C -14.767 1.00 33 A 5.37 4.61 3.88 3.53 3.39 2.72 2.69 2.63 2.51 2.10 2.10 2.06 1.94 1.78 1.76 1.74 1.73 1.55 1.48 1.45 1.42 1.41 1.37 1.28 1.24 1.22 1.14 1.13 1.03 1.02 1.01 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 S P:y P:y S S S S S P:z P:x S P:z S P:x P:y S S P:y P:x P:x P:y S P:y S P:z S S S P:y P:y P:y S -13.801 -5.325 -5.325 -13.801 -13.801 -13.801 -6.494 -13.801 -5.325 -5.325 -20.758 -5.325 -13.801 -5.325 -5.325 -20.758 -13.801 -5.325 -5.325 -5.325 -8.569 -24.021 -5.325 -13.801 -7.115 -13.801 -6.494 -13.801 -5.325 -5.325 -5.325 -20.758 2.00 0.67 0.67 2.00 2.00 2.00 1.00 2.00 0.67 0.67 2.00 0.67 2.00 0.67 0.67 2.00 2.00 0.67 0.67 0.67 1.67 2.00 0.67 2.00 1.00 2.00 1.00 2.00 0.67 0.67 0.67 2.00 22 24 21 19 20 9 36 23 23 21 50 20 15 24 16 48 17 8 10 7 50 3 13 14 45 12 33 6 11 23 25 49 C C C C C C H C C C Cl C C C C Cl C C C C Cl O C C N C H C C C C Cl -14.624 1.00 34 A 5.93 4.76 4.11 3.72 3.44 3.39 3.38 3.22 3.18 2.44 2.26 2.26 2.24 2.09 2.05 2.03 2.02 1.91 1.85 1.69 1.62 1.59 1.56 1.56 1.44 1.37 1.29 1.27 1.18 1.17 1.16 1.10 1.09 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 P:x P:x P:x S P:x P:x S S S S S P:y S P:y P:y P:y S S P:y S P:x P:z P:x P:x P:x P:x P:z P:y S S -13.801 -13.801 -13.801 -5.325 -5.325 -5.325 -13.801 -5.325 -7.115 -13.801 -13.801 -6.494 -20.758 -13.801 -5.325 -6.494 -5.325 -8.569 -5.325 -20.758 -13.801 -5.325 -13.801 -8.569 -5.325 -5.325 -9.088 -5.325 -5.325 -5.325 -5.325 -24.021 -13.801 2.00 2.00 2.00 0.67 0.67 0.67 2.00 0.67 1.00 2.00 2.00 1.00 2.00 2.00 0.67 1.00 0.67 1.67 0.67 2.00 2.00 0.67 2.00 1.67 0.67 0.67 1.33 0.67 0.67 0.67 0.67 2.00 2.00 9 15 11 7 10 14 13 17 45 26 8 29 49 16 10 34 16 49 7 51 6 8 12 51 14 6 1 18 8 17 11 1 18 C C C C C C C C N C C H Cl C C H C Cl C Cl C C C Cl C C O C C C C O C -14.352 1.00 35 A 4.36 3.41 3.31 3.23 3.06 2.83 2.79 2.73 2.69 2.29 2.26 2.19 2.16 2.16 2.08 2.00 1.99 1.85 1.81 1.69 1.62 1.51 1.36 1.33 1.24 1.24 1.23 1.21 1.18 1.11 1.11 1.11 1.06 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 1 1 1 1 1 1 1 S S S S S S P:x P:z P:z S P:z P:y P:x P:y P:z S S P:y P:y S S P:y P:x S S P:x P:x S S P:x S S S S P:y -13.801 -13.801 -13.801 -18.623 -6.494 -6.494 -9.088 -9.088 -5.325 -13.801 -9.088 -7.115 -5.325 -9.088 -5.325 -13.801 -6.494 -5.325 -5.325 -20.758 -6.494 -5.325 -5.325 -20.758 -6.494 -5.325 -8.569 -13.801 -6.494 -8.569 -6.494 -6.494 -13.801 -13.801 -5.325 2.00 2.00 2.00 2.00 1.00 1.00 1.33 1.33 0.67 2.00 1.33 1.00 0.67 1.33 0.67 2.00 1.00 0.67 0.67 2.00 1.00 0.67 0.67 2.00 1.00 0.67 1.67 2.00 1.00 1.67 1.00 1.00 2.00 2.00 0.67 22 25 15 45 37 28 2 4 20 18 3 45 17 4 23 24 31 21 16 48 38 25 14 51 32 20 51 19 43 48 42 35 12 21 12 C C C N H H O O C C O N C O C C H C C Cl H C C Cl H C Cl C H Cl H H C C C -14.158 1.00 36 A 38.71 13.42 13.20 12.80 3.09 1.96 1.87 1.01 1 1 1 1 1 2 2 1 P:z P:y S S P:x S S P:z -9.088 -9.088 -6.494 -6.494 -9.088 2.470 2.470 -5.325 1.33 1.33 1.00 1.00 1.33 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1.61 1.61 1.42 1.30 1.18 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 P:y P:y S P:x P:x P:y S P:y S P:x P:z P:y P:y P:y P:y P:x P:x P:z P:x P:x P:x P:x -7.115 -5.325 -5.325 -5.325 -6.494 -5.325 -5.325 -5.325 -6.494 -5.325 -6.494 -5.325 -5.325 -5.325 -8.569 -7.115 -5.325 -5.325 -9.088 -5.325 -9.088 -5.325 -8.569 -5.325 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.67 1.00 0.67 0.67 1.33 0.67 1.33 0.67 1.67 0.67 45 9 11 26 38 7 25 8 31 10 32 6 13 18 47 45 9 24 2 18 1 10 49 18 N C C C H C C C H C H C C C Cl N C C O C O C Cl C -12.898 1.00 39 A 4.90 3.69 3.27 3.14 2.79 2.63 2.42 2.30 2.27 2.06 2.03 1.98 1.90 1.71 1.68 1.57 1.52 1.49 1.48 1.41 1.41 1.41 1.39 1.36 1.35 1.35 1.30 1.30 1.26 1.24 1.23 1.23 1.21 1.10 1.04 1.03 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 1 1 1 1 P:y P:z P:z S P:x P:x P:y P:z P:x P:y P:x P:y P:z P:z P:y S P:z P:y P:x P:y P:x P:y P:z P:y P:x P:x S S S P:x P:y P:y P:x P:y P:x P:z P:z S -7.115 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1.33 0.67 0.67 2.00 0.67 0.67 1.33 0.67 0.67 22 20 21 19 3 24 23 37 25 24 48 36 15 35 16 3 22 24 50 50 23 2 21 20 3 23 17 5 13 12 C C C C O C C H C C Cl H C H C O C C Cl Cl C O C C O C C O C C -12.339 1.00 43 A 11.84 8.60 5.67 3.47 3.18 3.07 2.71 2.59 2.51 2.42 2.21 1.87 1.84 1.57 1.45 1.29 1.28 1.25 1.19 1.16 1.13 1.11 1.06 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 P:z S P:x P:x P:x P:z S P:y P:z P:y P:x S P:y P:z P:z P:x P:y P:z P:x P:x P:z P:z S P:x P:x -9.088 -6.494 -5.325 -5.325 -5.325 -5.325 -6.494 -5.325 -7.115 -5.325 -9.088 -6.494 -9.088 -5.325 -5.325 4.656 -5.325 -5.325 -7.115 -5.325 -5.325 -5.325 -6.494 -5.325 -5.325 1.33 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.33 1.00 1.33 0.67 0.67 0.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 5 40 27 25 17 18 31 27 45 13 5 32 5 26 15 27 25 24 45 14 12 11 39 16 26 O H C C C C H C N C O H O C C C C C N C C C H C C -12.247 1.00 44 A 8.18 6.78 4.37 4.09 3.81 3.07 2.73 2.24 2.15 2.03 1.86 1.79 1.74 1.71 1.69 1.67 1.58 1.50 1.49 1.23 1.17 1.10 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 P:z S P:x P:z P:x P:y P:z P:y P:x P:z P:z S P:y P:x P:x P:x S S P:x P:y P:z P:x P:x S -9.088 -6.494 -5.325 -7.115 -9.088 -5.325 -5.325 -8.569 -9.088 -5.325 -5.325 -6.494 -5.325 -5.325 -7.115 -8.569 -6.494 -6.494 -5.325 -8.569 -5.325 -5.325 -5.325 -13.801 1.33 1.00 0.67 1.00 1.33 0.67 0.67 1.67 1.33 0.67 0.67 1.00 0.67 0.67 1.00 1.67 1.00 1.00 0.67 1.67 0.67 0.67 0.67 2.00 5 40 27 45 2 11 27 49 1 18 21 41 9 26 45 49 34 35 13 47 26 25 10 9 O H C N O C C Cl O C C H C C N Cl H H C Cl C C C C -12.074 1.00 45 A 5.66 4.90 4.84 3.98 2.99 2.94 2.66 2.41 2.37 2.32 2.22 2.08 2.02 1.94 1.71 1.59 1.55 1.48 1.39 1.35 1.11 1.07 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 S P:x P:z P:x P:x P:z P:y S P:x S D:z2 P:z P:y P:y P:z P:y P:z P:x P:z P:x P:x P:z P:y P:x -6.494 -9.088 -5.325 -8.569 -7.115 -5.325 -9.088 -6.494 -9.088 -6.494 -5.163 -9.088 -9.088 -8.569 -5.325 -8.569 -5.325 -5.325 -9.088 -5.325 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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:x P:y S S P:z S P:z S P:z P:y P:x P:z S P:x P:z P:y S P:y S P:y P:y P:z P:y S P:x -9.088 -7.115 -6.494 -6.494 -5.325 -6.494 -5.325 -6.494 -5.325 -9.088 -9.088 -5.325 -6.494 -5.325 -9.088 -5.325 -24.021 -5.325 -13.801 -9.088 -5.325 -9.088 -5.325 -24.021 -5.325 1.33 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.33 1.33 0.67 1.00 0.67 1.33 0.67 2.00 0.67 2.00 1.33 0.67 1.33 0.67 2.00 0.67 5 45 35 41 25 39 27 28 26 5 3 21 36 17 5 27 5 26 19 3 18 3 15 3 14 O N H H C H C H C O O C H C O C O C C O C O C O C -11.554 1.00 48 A 7.71 7.11 5.63 4.93 4.35 3.28 3.19 3.16 2.49 2.17 1.93 1.82 1.58 1.57 1.57 1.47 1.47 1.24 1.20 1.18 1.16 1.09 1.08 1.06 1.04 1.01 1.01 1.00 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 1 P:x P:y P:y P:y P:x P:y P:z S P:y P:x P:x P:x S P:y S P:y S S P:x P:y P:x S P:y P:x P:y P:z S S -9.088 -8.569 -9.088 -8.569 -8.569 -8.569 -5.325 -6.494 -5.325 -9.088 -9.088 -8.569 -6.494 -8.569 -13.801 -9.088 -13.801 -24.021 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0.67 0.67 0.67 2.00 0.67 0.67 2 51 45 26 29 8 3 48 15 48 34 9 16 12 11 6 30 50 13 45 51 49 1 18 22 16 6 11 15 O Cl N C H C O Cl C Cl H C C C C C H Cl C N Cl Cl O C C C C C C -11.401 1.00 50 A 5.19 4.79 3.56 2.74 2.68 2.23 2.19 2.16 2.05 2.03 1.76 1.75 1.66 1.61 1.56 1.56 1.55 1.54 1.41 1.40 1.39 1.28 1.25 1.24 1.19 1.18 1.15 1.14 1.14 1.12 1.11 1.09 1.04 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 1 1 1 1 P:y P:z P:x P:y P:y P:z P:y P:x S P:x P:z P:x P:x S P:y P:x P:x S P:y P:z P:y S P:x P:z P:x P:x S P:x P:x P:z S P:x P:z P:x -8.569 -9.088 -8.569 -9.088 -8.569 -5.325 -5.325 -9.088 -6.494 -5.325 -7.115 -5.325 -5.325 -6.494 -5.325 -7.115 -5.325 -13.801 -8.569 -8.569 -9.088 -6.494 -5.325 -5.325 -9.088 -5.325 -6.494 -5.325 -8.569 -5.325 -6.494 -5.325 -8.569 -5.325 1.67 1.33 1.67 1.33 1.67 0.67 0.67 1.33 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 2.00 1.67 1.67 1.33 1.00 0.67 0.67 1.33 0.67 1.00 0.67 1.67 0.67 1.00 0.67 1.67 0.67 50 3 48 3 48 22 20 3 37 16 45 8 18 34 25 45 22 24 49 50 1 39 19 21 2 11 29 20 50 26 28 15 48 21 Cl O Cl O Cl C C O H C N C C H C N C C Cl Cl O H C C O C H C Cl C H C Cl C -11.176 1.00 51 A 31.97 13.52 5.05 3.78 2.73 2.65 2.64 2.37 2.36 2.09 2.02 1.83 1.21 1.18 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S P:y P:x S S S P:x P:y D:xy P:y P:y D:z2 P:y -9.088 -9.088 -24.021 -8.569 -9.088 -6.494 -6.494 -6.494 -8.569 -5.325 -5.163 -9.088 -5.325 -5.163 -8.569 1.33 1.33 2.00 1.67 1.33 1.00 1.00 1.00 1.67 0.67 0.60 1.33 0.67 0.60 1.67 4 4 4 47 4 43 30 42 47 10 44 5 7 44 50 O O O Cl O H H H Cl C V O C V Cl -11.007 1.00 52 A 10.43 8.50 6.98 5.65 5.47 4.35 3.76 2.98 2.93 2.82 2.31 2.02 1.83 1.60 1.48 1.40 1.34 1.16 1.13 1.08 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y S P:y P:y P:x P:x P:y P:z P:x P:y P:y P:y P:y P:x S P:z P:x P:z P:y P:x P:x -8.569 -6.494 -9.088 -5.325 -8.569 -5.325 -5.325 -9.088 -5.325 -9.088 -5.325 -8.569 -5.325 -9.088 -20.758 -8.569 -5.325 -7.115 -5.325 -8.569 4.656 1.67 1.00 1.33 0.67 1.67 0.67 0.67 1.33 0.67 1.33 0.67 1.67 0.67 1.33 2.00 1.67 0.67 1.00 0.67 1.67 0.00 47 30 4 10 47 7 7 4 10 1 9 49 6 1 47 47 6 45 25 49 7 Cl H O C Cl C C O C O C Cl C O Cl Cl C N C Cl C -10.979 1.00 53 A 13.38 9.79 9.14 8.78 4.84 4.24 2.71 2.13 1.78 1.69 1.66 1.47 1.40 1.39 1.26 1.24 1.10 1.08 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 P:y S P:y P:y P:z P:x P:z P:y P:x P:x S P:y P:z S P:x S P:y P:x P:y P:x -8.569 -6.494 -5.325 -5.325 -8.569 -9.088 -5.325 -8.569 -5.325 -8.569 -20.758 4.656 -5.325 -13.801 -8.569 -6.494 -5.325 -5.325 -5.325 -9.088 1.67 1.00 0.67 0.67 1.67 1.33 0.67 1.67 0.67 1.67 2.00 0.00 0.67 2.00 1.67 1.00 0.67 0.67 0.67 1.33 46 33 17 14 46 2 12 50 19 46 46 17 20 12 51 36 19 20 15 3 Cl H C C Cl O C Cl C Cl Cl C C C Cl H C C C O -10.890 1.00 54 A 12.53 7.21 4.35 4.17 3.67 3.03 2.73 2.72 2.70 2.42 2.32 2.02 1.87 1.81 1.75 1.69 1.45 1.36 1.36 1.22 1.22 1.20 1.16 1.15 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 P:y S P:y P:z P:x P:y P:x P:y P:x P:z P:x P:z P:x P:y P:x P:y P:y P:z P:x P:x P:z P:x S P:z P:x -8.569 -6.494 -5.325 -9.088 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -8.569 -8.569 -9.088 -5.325 -9.088 4.656 -9.088 -5.325 -8.569 -5.325 -9.088 -20.758 -9.088 -8.569 1.67 1.00 0.67 1.33 0.67 0.67 0.67 1.67 0.67 0.67 0.67 1.67 1.67 1.33 0.67 1.33 0.00 1.33 0.67 1.67 0.67 1.33 2.00 1.33 1.67 50 36 23 3 19 20 23 46 22 20 20 48 50 4 12 3 20 1 15 51 17 5 50 2 48 Cl H C O C C C Cl C C C Cl Cl O C O C O C Cl C O Cl O Cl -10.763 1.00 55 A 7.86 5.81 5.59 5.40 4.30 3.90 3.82 3.27 3.18 3.14 3.08 3.07 2.81 2.13 2.10 2.03 1.85 1.73 1.61 1.39 1.36 1.36 1.31 1.28 1.28 1.27 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 1 1 P:x P:z P:y P:z P:z P:x P:y P:y P:z P:y P:x P:y P:x P:z P:y P:x P:x P:z P:x S P:x P:z P:z P:y P:x P:z P:x P:x -9.088 -5.325 -5.325 -9.088 -5.325 -5.325 -8.569 -5.325 -5.325 -9.088 -8.569 -5.325 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -6.494 -5.325 -5.325 -5.325 -5.325 -5.325 -8.569 -7.115 -5.325 1.33 0.67 0.67 1.33 0.67 0.67 1.67 0.67 0.67 1.33 1.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.67 1.00 0.67 3 17 20 2 19 12 46 23 12 2 50 19 48 22 22 24 15 14 21 36 20 16 13 12 19 50 45 17 O C C O C C Cl C C O Cl C Cl C C C C C C H C C C C C Cl N C -10.677 1.00 56 A 13.00 10.85 8.01 5.44 5.17 4.24 3.78 3.22 3.18 2.26 2.05 1.68 1.64 1.63 1.51 1.47 1.46 1.40 1.37 1.19 1.14 1.14 1.11 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 P:z P:z P:z P:z P:z P:z P:z P:z P:y P:x P:x P:z P:y P:x P:y P:x P:z P:z P:x S P:x P:z P:y P:y -5.325 -5.325 -9.088 -5.325 -5.325 -5.325 -8.569 -5.325 -9.088 -7.115 -5.325 -5.325 -7.115 -5.325 -9.088 -5.325 -9.088 -8.569 -5.325 -6.494 -5.325 -5.325 -5.325 -5.325 0.67 0.67 1.33 0.67 0.67 0.67 1.67 0.67 1.33 1.00 0.67 0.67 1.00 0.67 1.33 0.67 1.33 1.67 0.67 1.00 0.67 0.67 0.67 0.67 6 7 1 9 11 8 47 10 1 45 8 18 45 11 3 19 3 49 6 29 18 25 26 7 C C O C C C Cl C O N C C N C O C O Cl C H C C C C -10.459 1.00 57 A 8.12 6.07 4.94 4.34 4.20 3.65 2.99 2.60 2.59 2.54 2.09 1.79 1.64 1.55 1.53 1.48 1.40 1.36 1.25 1.24 1.16 1.11 1.07 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 S P:x S S P:z P:y P:x P:x P:y P:y P:x P:x P:y P:y P:y P:y P:y P:x P:y P:x P:y P:y P:z P:y -6.494 -5.325 -6.494 -6.494 -5.325 -5.325 -5.325 -5.325 -9.088 -5.325 -8.569 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -7.115 -9.088 -5.325 -9.088 -5.325 -5.325 -5.325 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.33 0.67 1.67 0.67 0.67 1.67 0.67 0.67 0.67 1.00 1.33 0.67 1.33 0.67 0.67 0.67 34 16 32 29 18 26 8 13 5 13 51 18 17 49 7 18 14 45 1 12 2 27 16 8 H C H H C C C C O C Cl C C Cl C C C N O C O C C C -10.399 1.00 58 A 6.86 5.25 4.93 4.15 3.25 3.19 3.16 2.83 2.53 2.48 2.36 2.07 2.03 1.86 1.84 1.73 1.72 1.59 1.52 1.50 1.20 1.15 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 S P:y P:x P:z P:z P:x P:z P:z P:x P:z S P:z P:z P:y S P:z S P:z S P:x P:x S S -6.494 -5.325 -5.325 -7.115 -5.325 -5.325 -5.325 -9.088 -5.325 -5.325 -6.494 -5.325 -5.325 -9.088 -6.494 -5.325 -6.494 -5.325 -6.494 -5.325 -5.325 -6.494 -6.494 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.33 0.67 0.67 1.00 0.67 0.67 1.33 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 29 25 8 45 7 11 26 1 26 24 39 8 6 5 31 12 38 18 37 10 9 30 32 H C C N C C C O C C H C C O H C H C H C C H H -10.318 1.00 59 A 18.34 7.52 7.32 5.77 5.65 3.82 2.05 1.96 1.81 1.54 1.47 1.47 1.47 1.44 1.42 1.24 1.11 1.10 1.06 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 P:y P:x S P:y P:z P:z P:x P:y P:z S S P:y S P:z S P:z P:y P:z S P:z S -9.088 -9.088 -6.494 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -6.494 -6.494 -5.325 -6.494 -5.325 -6.494 -9.088 -5.325 -5.325 -6.494 -5.325 -6.494 1.33 1.33 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.33 0.67 0.67 1.00 0.67 1.00 5 5 35 27 21 24 27 25 25 36 39 23 34 18 37 5 14 23 28 26 33 O O H C C C C C C H H C H C H O C C H C H -10.243 1.00 60 A 7.83 5.17 4.49 3.97 3.82 3.49 3.32 3.02 2.84 2.43 2.24 2.14 2.02 1.95 1.95 1.83 1.54 1.52 1.33 1.21 1.20 1.08 1.05 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 P:x P:y S S S P:z P:x P:x P:z P:z P:z P:z P:y S P:z S P:x P:y P:x P:x P:z P:x P:x P:x -5.325 -9.088 -6.494 -6.494 -6.494 -5.325 -5.325 -9.088 -5.325 -8.569 -7.115 -5.325 -5.325 -6.494 -5.325 -6.494 -9.088 -5.325 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 0.67 1.33 1.00 1.00 1.00 0.67 0.67 1.33 0.67 1.67 1.00 0.67 0.67 1.00 0.67 1.00 1.33 0.67 0.67 0.67 0.67 0.67 1.67 0.67 25 5 37 31 35 21 20 3 26 48 45 16 25 38 19 34 5 27 17 22 12 24 48 8 C O H H H C C O C Cl N C C H C H O C C C C C Cl C -10.145 1.00 61 A 15.49 4.93 4.44 4.42 4.14 3.09 2.86 2.53 2.30 2.25 2.12 2.02 2.01 2.00 1.92 1.87 1.59 1.52 1.44 1.36 1.27 1.22 1.11 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 P:y P:x P:y S P:y P:z P:y P:z S P:x S P:y P:z P:x P:y P:x P:z S P:y P:y S P:x P:x P:z P:z -9.088 -9.088 -5.325 -6.494 -5.325 -5.325 -5.325 -5.325 -6.494 -5.325 -6.494 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -6.494 -5.325 -5.325 -6.494 -9.088 -8.569 -8.569 -5.325 1.33 1.33 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.33 1.67 1.67 0.67 5 5 18 28 27 13 25 16 35 27 37 21 17 51 15 19 14 33 23 20 36 3 50 46 22 O O C H C C C C H C H C C Cl C C C H C C H O Cl Cl C -10.034 1.00 62 A 6.10 5.68 5.67 4.24 3.72 3.34 3.23 3.09 3.04 2.60 2.51 2.30 2.08 2.02 2.02 1.88 1.68 1.61 1.57 1.48 1.34 1.33 1.24 1.18 1.11 1.01 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 P:y P:y S S S P:y P:x P:x P:y P:y S S P:y P:y S P:x P:z P:x S P:x P:y P:z P:y P:x P:y P:z -8.569 -5.325 -6.494 -6.494 -6.494 -5.325 -5.325 -8.569 -5.325 -5.325 -6.494 -6.494 -5.325 -5.325 -6.494 -8.569 -5.325 -5.325 -6.494 -9.088 -5.325 -5.325 4.656 -5.325 -5.325 -5.325 1.67 0.67 1.00 1.00 1.00 0.67 0.67 1.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.67 0.67 0.67 1.00 1.33 0.67 0.67 0.00 0.67 0.67 0.67 49 26 30 38 34 10 26 47 8 18 39 28 9 11 35 49 21 11 33 1 14 7 9 16 16 26 Cl C H H H C C Cl C C H H C C H Cl C C H O C C C C C C -9.844 1.00 63 A 7.05 4.06 3.76 3.34 2.83 2.78 2.77 2.62 2.39 2.32 2.31 2.11 1.90 1.79 1.78 1.75 1.60 1.57 1.55 1.54 1.52 1.40 1.26 1.24 1.20 1.14 1.08 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 P:x P:y P:x S P:y P:x P:x P:y P:x P:x S P:y P:y P:x P:y S P:z P:y P:x P:z P:x P:x P:x P:y S P:z P:z P:y S -8.569 -8.569 -5.325 -6.494 -8.569 -9.088 -5.325 -5.325 -8.569 -5.325 -6.494 -5.325 -8.569 -5.325 -5.325 -6.494 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -6.494 -5.325 -5.325 -5.325 -6.494 1.67 1.67 0.67 1.00 1.67 1.33 0.67 0.67 1.67 0.67 1.00 0.67 1.67 0.67 0.67 1.00 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 51 49 17 33 51 2 13 18 48 15 29 16 46 14 14 35 51 26 10 20 21 8 16 7 39 22 26 11 38 Cl Cl C H Cl O C C Cl C H C Cl C C H Cl C C C C C C C H C C C H -9.669 1.00 64 A 4.57 3.90 3.11 2.96 2.52 2.39 2.29 2.20 2.00 1.95 1.91 1.80 1.71 1.62 1.59 1.55 1.55 1.50 1.47 1.44 1.37 1.37 1.32 1.31 1.31 1.23 1.15 1.09 1.05 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 1 1 S S P:x P:z P:z P:y P:z P:x P:z S P:y P:x P:y P:z P:y S P:z P:z P:x P:z P:y P:y S P:x P:x S P:x P:y P:y P:y P:x P:y -6.494 -6.494 -9.088 -9.088 -5.325 -5.325 -5.325 -8.569 -8.569 -6.494 -5.325 -8.569 -5.325 -8.569 -5.325 -6.494 -8.569 -8.569 -8.569 -8.569 -8.569 -9.088 -6.494 -5.325 -5.325 -6.494 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 1.00 1.00 1.33 1.33 0.67 0.67 0.67 1.67 1.67 1.00 0.67 1.67 0.67 1.67 0.67 1.00 1.67 1.67 1.67 1.67 1.67 1.33 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 30 36 1 3 16 15 8 48 48 33 23 49 9 47 10 32 50 46 51 49 47 2 29 9 24 34 21 21 11 22 6 18 H H O O C C C Cl Cl H C Cl C Cl C H Cl Cl Cl Cl Cl O H C C H C C C C C C -9.533 1.00 65 A 6.97 5.90 5.40 4.87 4.33 4.30 4.12 3.94 3.90 3.76 3.32 3.29 3.19 2.23 2.00 1.97 1.81 1.77 1.76 1.64 1.57 1.56 1.51 1.27 1.25 1.11 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:x P:z P:x P:z P:z P:z P:y P:z P:z P:z P:y P:x P:x P:y P:y P:y P:x P:z P:z P:y P:z P:z P:x P:y -5.325 -9.088 -8.569 -5.325 -9.088 -8.569 -8.569 -5.325 -8.569 -8.569 -9.088 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -9.088 -5.325 -5.325 -9.088 -9.088 -5.325 -5.325 -9.088 -5.325 0.67 1.33 1.67 0.67 1.33 1.67 1.67 0.67 1.67 1.67 1.33 0.67 0.67 0.67 1.67 0.67 0.67 1.33 0.67 0.67 1.33 1.33 0.67 0.67 1.33 0.67 22 2 48 15 3 49 51 9 48 48 1 22 22 21 51 21 23 3 23 8 3 2 10 16 2 15 C O Cl C O Cl Cl C Cl Cl O C C C Cl C C O C C O O C C O C -9.467 1.00 66 A 5.83 3.25 3.06 3.01 2.95 2.91 2.88 2.82 2.68 2.63 2.57 2.48 2.29 2.27 2.17 1.97 1.80 1.75 1.73 1.49 1.39 1.38 1.33 1.33 1.32 1.32 1.28 1.27 1.26 1.21 1.19 1.07 1.07 1.05 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 1 1 1 1 1 1 1 2 P:z S S S P:x P:y S P:x P:x P:y P:x P:y P:z P:y P:y P:y P:x S S P:x S P:z P:x P:y S P:z P:x P:x P:y P:y P:z P:z P:x P:x P:x -5.325 -6.494 -6.494 -6.494 -5.325 -9.088 -6.494 -5.325 -5.325 -9.088 -5.325 -8.569 -5.325 -8.569 -8.569 -5.325 -5.325 -6.494 -6.494 -9.088 -6.494 -7.115 -5.325 -5.325 -6.494 -5.325 -7.115 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -8.569 4.656 0.67 1.00 1.00 1.00 0.67 1.33 1.00 0.67 0.67 1.33 0.67 1.67 0.67 1.67 1.67 0.67 0.67 1.00 1.00 1.33 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.67 0.67 0.67 0.67 0.67 0.67 1.67 0.00 18 29 33 32 26 2 34 10 9 1 11 46 26 47 49 16 8 39 31 1 30 45 25 12 36 15 45 48 22 14 17 14 6 50 11 C H H H C O H C C O C Cl C Cl Cl C C H H O H N C C H C N Cl C C C C C Cl C -9.425 1.00 67 A 5.75 4.62 4.25 3.54 3.11 3.07 2.71 2.40 2.32 2.31 2.29 2.22 2.00 1.89 1.82 1.66 1.61 1.55 1.49 1.45 1.43 1.38 1.33 1.32 1.30 1.13 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 S P:y P:z S P:y P:x S P:y P:z P:y S P:x P:z S P:z P:z P:y P:z P:z P:y P:y P:y P:y S P:x S P:y -6.494 -5.325 -9.088 -6.494 -8.569 -5.325 -6.494 -8.569 -5.325 -5.325 -6.494 -9.088 -9.088 -6.494 -8.569 -8.569 -5.325 -5.325 -8.569 -5.325 -8.569 -5.325 -5.325 -6.494 -5.325 -6.494 -5.325 1.00 0.67 1.33 1.00 1.67 0.67 1.00 1.67 0.67 0.67 1.00 1.33 1.33 1.00 1.67 1.67 0.67 0.67 1.67 0.67 1.67 0.67 0.67 1.00 0.67 1.00 0.67 38 26 1 37 50 25 30 49 9 10 36 1 3 31 49 48 21 6 47 8 47 24 11 33 26 28 19 H C O H Cl C H Cl C C H O O H Cl Cl C C Cl C Cl C C H C H C -9.367 1.00 68 A 14.56 10.84 8.24 4.33 3.10 2.80 2.80 2.64 2.53 2.23 1.83 1.80 1.80 1.73 1.57 1.47 1.44 1.15 1.14 1.13 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:y P:z P:z S P:z S P:z P:z P:y P:x S P:x P:z P:x P:y P:y -8.569 -5.325 -9.088 -9.088 -5.325 -5.325 -5.325 -6.494 -5.325 -6.494 -8.569 -8.569 -5.325 -8.569 -6.494 -5.325 -5.325 -5.325 -8.569 -5.325 1.67 0.67 1.33 1.33 0.67 0.67 0.67 1.00 0.67 1.00 1.67 1.67 0.67 1.67 1.00 0.67 0.67 0.67 1.67 0.67 49 9 1 2 18 10 6 28 8 33 51 46 14 48 32 22 12 13 51 16 Cl C O O C C C H C H Cl Cl C Cl H C C C Cl C -9.339 1.00 69 A 4.91 4.83 4.31 4.17 4.11 3.82 3.60 3.49 3.47 2.87 2.54 2.49 2.39 2.17 1.85 1.80 1.67 1.67 1.62 1.56 1.52 1.50 1.45 1.40 1.36 1.28 1.24 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 P:z P:y P:x P:z P:y S S P:z S P:z S P:z P:z P:y P:x P:y P:x S P:y P:z P:y P:z P:z P:y P:z P:x P:x P:x -8.569 -5.325 -8.569 -5.325 -8.569 -6.494 -6.494 -5.325 -6.494 -9.088 -6.494 -8.569 -9.088 -5.325 -5.325 -5.325 -5.325 -6.494 -5.325 -5.325 -8.569 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 1.67 0.67 1.67 0.67 1.67 1.00 1.00 0.67 1.00 1.33 1.00 1.67 1.33 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 49 18 51 9 50 32 36 15 28 3 37 51 1 21 25 19 14 31 24 18 49 48 6 23 25 13 16 20 Cl C Cl C Cl H H C H O H Cl O C C C C H C C Cl Cl C C C C C C -9.239 1.00 70 A 5.69 5.14 4.93 4.12 3.83 3.77 3.51 2.43 2.36 2.06 1.94 1.91 1.91 1.91 1.88 1.74 1.68 1.53 1.46 1.39 1.30 1.25 1.25 1.16 1.15 1.13 1.09 1.06 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 2 1 1 1 P:x P:y P:y P:x P:z P:x P:x P:y P:x P:z S P:x P:x S P:x P:y P:x D:x2-y2 P:z P:y P:y S P:x P:y S P:x P:x S P:y -9.088 -9.088 -8.569 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -6.494 -5.325 -9.088 -6.494 -5.325 -5.325 -5.325 -5.163 -5.325 -8.569 -9.088 -6.494 -7.115 -9.088 -6.494 4.656 -5.325 -6.494 -8.569 1.33 1.33 1.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 1.00 0.67 1.33 1.00 0.67 0.67 0.67 0.60 0.67 1.67 1.33 1.00 1.00 1.33 1.00 0.00 0.67 1.00 1.67 4 2 51 11 18 26 13 49 18 14 39 9 1 34 15 15 10 44 13 47 4 32 45 1 33 26 14 29 46 O O Cl C C C C Cl C C H C O H C C C V C Cl O H N O H C C H Cl -9.152 1.00 71 A 7.40 6.46 6.44 5.82 4.97 4.48 4.30 4.24 3.84 3.42 3.23 2.48 1.96 1.77 1.63 1.59 1.58 1.44 1.42 1.42 1.18 1.17 1.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 P:y P:z P:x P:x P:y P:z S P:z P:z S S P:y P:z P:z P:x P:z P:y P:z S P:z P:y P:y P:x P:z -8.569 -5.325 -9.088 -5.325 -9.088 -5.325 -6.494 -5.325 -5.325 -6.494 -6.494 -5.325 -7.115 -5.325 -8.569 -5.325 -8.569 -8.569 -6.494 4.656 -9.088 -5.325 -5.325 4.656 1.67 0.67 1.33 0.67 1.33 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.67 0.67 1.67 1.67 1.00 0.00 1.33 0.67 0.67 0.00 48 24 4 25 3 23 31 25 26 35 39 22 45 22 50 21 51 51 36 24 2 25 22 25 Cl C O C O C H C C H H C N C Cl C Cl Cl H C O C C C -8.990 1.00 72 A 11.06 9.30 7.32 6.14 3.60 3.49 2.79 2.70 2.52 2.48 2.27 2.27 2.07 1.89 1.79 1.78 1.66 1.58 1.52 1.51 1.35 1.26 1.11 1.09 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:x P:x P:z P:x P:z P:x P:z P:z P:x P:z P:x P:x P:y P:z P:y P:x P:y P:y S P:y P:x P:x P:x -8.569 -8.569 -9.088 -5.325 -8.569 -9.088 -8.569 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -8.569 -8.569 -5.325 -5.325 -8.569 -5.325 -6.494 -8.569 -8.569 -5.325 -5.325 1.67 1.67 1.33 0.67 1.67 1.33 1.67 0.67 0.67 0.67 1.67 0.67 0.67 1.67 1.67 0.67 0.67 1.67 0.67 1.00 1.67 1.67 0.67 0.67 51 48 3 15 51 2 50 22 12 23 46 22 25 50 48 22 20 51 19 31 48 46 19 15 Cl Cl O C Cl O Cl C C C Cl C C Cl Cl C C Cl C H Cl Cl C C -8.824 1.00 73 A 53.89 5.65 1.91 1.77 1.42 1.38 1.12 1.05 1.02 1 1 1 1 1 1 1 1 1 P:x P:y P:y D:x2-y2 P:x P:y P:x P:x P:z -9.088 -9.088 -8.569 -5.163 -8.569 -8.569 11.031 11.031 -8.569 1.33 1.33 1.67 0.60 1.67 1.67 0.00 0.00 1.67 4 4 48 44 46 50 42 43 50 O O Cl V Cl Cl H H Cl -8.751 1.00 74 A 15.20 12.86 7.20 5.45 5.16 4.96 4.89 4.68 3.07 2.88 2.29 1.83 1.71 1.50 1.27 1.11 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:x P:z P:y P:x P:z P:x P:z P:x P:y P:x P:z P:z P:y P:y P:y -8.569 -8.569 -8.569 -8.569 -8.569 -8.569 -9.088 -5.325 -5.325 -9.088 -9.088 -5.325 -8.569 -8.569 -8.569 -9.088 -5.325 -8.569 1.67 1.67 1.67 1.67 1.67 1.67 1.33 0.67 0.67 1.33 1.33 0.67 1.67 1.67 1.67 1.33 0.67 1.67 46 50 46 46 50 50 4 17 20 2 3 20 48 51 48 2 17 48 Cl Cl Cl Cl Cl Cl O C C O O C Cl Cl Cl O C Cl -8.673 1.00 75 A 43.84 12.04 10.40 5.46 2.24 2.16 1.65 1.60 1.51 1.25 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:x P:y P:z P:z P:z P:y P:z P:z -8.569 -9.088 -5.325 -8.569 -8.569 -8.569 -5.325 -5.325 -5.325 -9.088 -5.325 -5.325 1.67 1.33 0.67 1.67 1.67 1.67 0.67 0.67 0.67 1.33 0.67 0.67 47 1 7 49 47 47 8 6 10 1 11 9 Cl O C Cl Cl Cl C C C O C C -8.229 1.00 76 A 13.59 11.73 11.36 7.38 6.26 4.92 4.49 3.50 2.49 2.36 1.85 1.84 1.56 1.53 1.49 1.36 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:z P:y P:y P:y P:x P:z P:z P:z P:y P:y P:x P:x P:x -8.569 -9.088 -8.569 -8.569 -9.088 -8.569 -8.569 -9.088 -8.569 -9.088 -5.325 -5.325 -5.325 -9.088 -9.088 -5.325 -5.325 1.67 1.33 1.67 1.67 1.33 1.67 1.67 1.33 1.67 1.33 0.67 0.67 0.67 1.33 1.33 0.67 0.67 46 3 50 50 2 50 46 2 46 3 17 12 19 3 2 20 19 Cl O Cl Cl O Cl Cl O Cl O C C C O O C C -7.851 1.00 77 A 12.88 5.21 5.03 4.12 3.95 2.90 2.62 2.58 2.47 2.31 2.22 2.19 2.13 1.86 1.83 1.74 1.69 1.64 1.59 1.56 1.38 1.35 1.32 1.28 1.10 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:z P:z P:z P:y P:x P:z S S S P:z P:y P:z P:x S P:z P:z P:y P:x P:y P:x P:y -7.115 -9.088 -9.088 -8.569 -8.569 -8.569 -8.569 -8.569 -7.115 -9.088 -6.494 -6.494 -6.494 -8.569 -5.325 -5.325 -8.569 -6.494 -9.088 -8.569 -8.569 -8.569 -5.325 -8.569 -9.088 1.00 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.00 1.33 1.00 1.00 1.00 1.67 0.67 0.67 1.67 1.00 1.33 1.67 1.67 1.67 0.67 1.67 1.33 45 2 1 47 49 47 46 47 45 3 28 38 37 51 26 11 49 39 2 50 48 50 25 48 1 N O O Cl Cl Cl Cl Cl N O H H H Cl C C Cl H O Cl Cl Cl C Cl O -7.759 1.00 78 A 44.21 17.37 5.83 5.04 3.77 1.26 1.05 1 1 1 1 1 1 1 P:x P:x P:y P:y P:y P:y P:x -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 49 47 47 49 51 48 51 Cl Cl Cl Cl Cl Cl Cl -7.723 1.00 79 A 12.44 9.99 7.01 5.84 4.05 3.59 3.19 2.78 2.76 2.34 2.30 2.25 2.01 1.96 1.94 1.86 1.86 1.41 1.35 1.29 1.29 1.26 1.24 1.16 1.10 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:z P:x P:z P:z P:z P:z P:x P:z P:x P:z P:x P:y P:y D:xz P:y P:y P:z P:x S S P:x P:x P:x P:z P:x P:y -8.569 -8.569 -8.569 -9.088 -8.569 -5.325 -5.325 -5.325 -9.088 -8.569 -8.569 -5.325 -7.115 -5.325 -5.163 -9.088 -5.325 -5.325 -5.325 -6.494 -6.494 -9.088 -7.115 -9.088 -8.569 -5.325 -8.569 1.67 1.67 1.67 1.33 1.67 0.67 0.67 0.67 1.33 1.67 1.67 0.67 1.00 0.67 0.60 1.33 0.67 0.67 0.67 1.00 1.00 1.33 1.00 1.33 1.67 0.67 1.67 51 48 48 2 50 13 14 24 5 51 46 23 45 13 44 3 23 24 14 41 40 5 45 3 47 13 51 Cl Cl Cl O Cl C C C O Cl Cl C N C V O C C C H H O N O Cl C Cl -7.684 1.00 80 A 29.95 15.29 14.58 6.44 6.09 3.50 2.20 1.88 1.52 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:x P:z P:x P:y P:z P:x -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 51 46 51 51 46 49 48 49 47 Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.671 1.00 81 A 21.87 21.35 17.92 11.09 2.21 1.28 1.20 1.06 1.02 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:x P:z P:z P:z P:z P:y -8.569 -8.569 -8.569 -8.569 -8.569 -5.325 -8.569 -9.088 -8.569 1.67 1.67 1.67 1.67 1.67 0.67 1.67 1.33 1.67 48 50 48 50 51 23 49 2 51 Cl Cl Cl Cl Cl C Cl O Cl -7.614 1.00 82 A 17.83 7.31 6.79 5.45 4.74 4.67 3.32 3.05 3.03 2.96 2.63 2.19 2.03 2.02 1.44 1.42 1.39 1.20 1.15 1.14 1.01 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:y P:x P:z P:x P:z P:z P:y P:x S P:z S P:y D:xz D:yz P:z P:x P:x S -8.569 -9.088 -9.088 -7.115 -9.088 -5.325 -9.088 -5.325 -8.569 -8.569 -8.569 -6.494 -8.569 -6.494 -5.325 -5.163 -5.163 -5.325 -8.569 -9.088 -6.494 1.67 1.33 1.33 1.00 1.33 0.67 1.33 0.67 1.67 1.67 1.67 1.00 1.67 1.00 0.67 0.60 0.60 0.67 1.67 1.33 1.00 49 1 5 45 1 10 5 11 51 51 47 40 47 41 11 44 44 27 49 3 37 Cl O O N O C O C Cl Cl Cl H Cl H C V V C Cl O H -7.573 1.00 83 A 25.77 22.56 21.73 7.14 1.94 1.45 1.37 1.36 1.22 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:y P:z P:y P:z P:z -8.569 -8.569 -8.569 -8.569 -7.115 -9.088 -5.325 -5.325 -5.325 1.67 1.67 1.67 1.67 1.00 1.33 0.67 0.67 0.67 47 49 47 49 45 1 8 10 11 Cl Cl Cl Cl N O C C C -7.528 1.00 84 A 15.55 9.77 6.77 5.27 4.72 4.53 3.72 3.63 3.23 3.15 2.69 2.58 2.18 2.03 1.96 1.89 1.74 1.33 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:x P:y P:z P:x P:z P:y P:z P:z P:x P:x P:y P:z P:y S S D:xy -8.569 -9.088 -8.569 -8.569 -9.088 -9.088 -8.569 -5.325 -8.569 -5.325 -8.569 -9.088 -8.569 -9.088 -8.569 -8.569 -6.494 -6.494 -5.163 1.67 1.33 1.67 1.67 1.33 1.33 1.67 0.67 1.67 0.67 1.67 1.33 1.67 1.33 1.67 1.67 1.00 1.00 0.60 49 1 48 50 1 5 47 11 47 10 47 5 48 2 50 48 40 41 44 Cl O Cl Cl O O Cl C Cl C Cl O Cl O Cl Cl H H V -7.507 1.00 85 A 26.33 21.79 10.01 8.81 5.07 2.33 1.62 1.31 1.20 1.19 1.19 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:z P:x P:z P:z P:y P:z P:x P:y -8.569 -8.569 -8.569 -8.569 -8.569 -8.569 -8.569 -8.569 -9.088 -5.325 -9.088 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 0.67 1.33 50 48 50 48 46 49 51 51 5 21 2 Cl Cl Cl Cl Cl Cl Cl Cl O C O -7.485 1.00 86 A 42.25 17.19 12.54 3.56 2.53 1.95 1.59 1.12 1.07 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:z P:z P:z P:y P:x P:x -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 46 51 46 51 50 48 48 51 16 Cl Cl Cl Cl Cl Cl Cl Cl C -7.307 1.00 87 A 11.91 9.14 6.57 4.79 4.03 3.72 3.35 3.22 3.10 2.84 2.74 2.64 2.36 2.23 2.13 1.81 1.67 1.66 1.56 1.49 1.26 1.17 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 P:z P:y P:x P:x P:z P:y P:x P:z P:x P:z P:z P:x P:z P:y P:x P:y P:y P:y P:x D:x2-y2 P:z P:x P:x -8.569 -9.088 -8.569 -8.569 -8.569 -8.569 -9.088 -8.569 -8.569 -9.088 -5.325 -9.088 -5.325 -8.569 -5.325 -8.569 -5.325 -5.325 -8.569 -5.163 -5.325 -9.088 -5.325 1.67 1.33 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.33 0.67 1.33 0.67 1.67 0.67 1.67 0.67 0.67 1.67 0.60 0.67 1.33 0.67 51 2 48 46 48 48 3 50 51 3 13 1 14 50 23 51 14 24 50 44 15 2 21 Cl O Cl Cl Cl Cl O Cl Cl O C O C Cl C Cl C C Cl V C O C -7.154 1.00 88 A 19.23 11.45 6.84 6.12 5.44 4.44 3.85 3.82 2.85 2.56 1.91 1.71 1.45 1.43 1.36 1.25 1.22 1.17 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:x P:y D:xy S P:z S P:y P:z P:x S S P:y P:x S P:z P:y -9.088 -9.088 -7.115 -9.088 -9.088 -5.163 -6.494 -9.088 -6.494 -9.088 -8.569 -7.115 -6.494 -6.494 -5.325 -5.325 -6.494 -5.325 -8.569 1.33 1.33 1.00 1.33 1.33 0.60 1.00 1.33 1.00 1.33 1.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.67 1 5 45 5 1 44 40 1 41 2 49 45 38 37 11 7 28 27 47 O O N O O V H O H O Cl N H H C C H C Cl -7.088 1.00 89 A 15.73 15.69 13.81 4.91 4.39 2.72 2.38 2.00 1.99 1.66 1.62 1.40 1.16 1.15 1.09 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:z D:x2-y2 P:z P:y P:x P:x P:z P:z P:y D:yz P:x P:x P:z P:y -9.088 -9.088 -9.088 -8.569 -5.163 -9.088 -5.325 -9.088 -8.569 -5.325 -9.088 -8.569 -5.163 -5.325 -8.569 -5.325 -5.325 1.33 1.33 1.33 1.67 0.60 1.33 0.67 1.33 1.67 0.67 1.33 1.67 0.60 0.67 1.67 0.67 0.67 2 2 3 51 44 3 13 5 48 16 5 48 44 17 50 14 12 O O O Cl V O C O Cl C O Cl V C Cl C C -6.735 1.00 90 A 24.92 16.80 6.71 5.77 5.07 2.43 2.42 2.35 2.01 1.83 1.59 1.47 1.41 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:y P:y P:y P:z P:x D:yz P:x P:z S S P:y -9.088 -9.088 -9.088 -9.088 -7.115 -5.325 -9.088 -9.088 -5.163 -9.088 -5.325 -6.494 -6.494 -9.088 1.33 1.33 1.33 1.33 1.00 0.67 1.33 1.33 0.60 1.33 0.67 1.00 1.00 1.33 3 3 5 2 45 24 2 5 44 4 20 41 40 4 O O O O N C O O V O C H H O -6.584 1.00 91 A 8.09 6.62 5.58 5.57 5.03 4.79 3.34 3.26 3.10 3.09 3.00 2.62 2.25 2.13 1.97 1.95 1.94 1.70 1.68 1.44 1.42 1.41 1.39 1.39 1.37 1.09 1.03 1.01 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 P:z P:z P:z P:z P:z P:x P:x P:z P:z P:z P:x P:y P:z P:z P:x P:x P:y P:y P:y P:y P:z P:z P:x P:z P:x P:y P:y P:y P:z -5.325 -8.569 -5.325 -8.569 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 -8.569 -5.325 -5.325 -5.325 -5.325 -8.569 -8.569 -5.325 -5.325 -5.325 -8.569 0.67 1.67 0.67 1.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 1.67 0.67 0.67 0.67 0.67 1.67 1.67 0.67 0.67 0.67 1.67 8 47 16 46 11 21 50 10 13 7 24 21 21 17 20 16 50 16 46 24 14 24 23 50 46 13 20 23 49 C Cl C Cl C C Cl C C C C C C C C C Cl C Cl C C C C Cl Cl C C C Cl -6.386 1.00 92 A 15.78 11.50 11.46 10.14 7.04 3.92 3.43 2.18 2.05 1.77 1.36 1.31 1.26 1.12 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:z P:z P:z P:z P:x P:x P:y S -5.325 -8.569 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -6.494 0.67 1.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 8 47 10 11 7 16 46 14 13 17 16 21 16 39 C Cl C C C C Cl C C C C C C H -6.075 1.00 93 A 7.05 6.24 5.60 5.39 4.96 4.79 4.45 3.75 3.65 3.41 3.40 3.22 3.03 2.62 2.55 2.50 2.48 2.21 2.15 1.99 1.99 1.97 1.78 1.46 1.37 1.36 1.31 1.29 1.18 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 1 1 1 1 P:z P:x P:z P:x P:x P:x P:z P:y P:z P:x P:z P:y P:z P:y P:z P:x P:y P:z P:y P:x P:y P:y P:z P:x P:x P:y P:y P:z S P:x -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 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -8.569 -8.569 -5.325 -5.325 -8.569 -5.325 -6.494 -5.325 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 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 1.67 0.67 0.67 1.67 0.67 1.00 0.67 14 21 16 23 50 24 13 21 46 20 17 23 21 50 23 14 24 24 14 16 20 16 50 46 13 13 46 20 32 17 C C C C Cl C C C Cl C C C C Cl C C C C C C C C Cl Cl C C Cl C H C -5.659 1.00 94 A 5.34 4.76 3.77 3.55 3.35 3.21 3.14 2.98 2.82 2.64 2.48 2.47 2.46 2.46 2.04 1.98 1.97 1.85 1.79 1.72 1.61 1.58 1.55 1.48 1.46 1.45 1.27 1.13 1.10 1.09 1.09 1.07 1.05 1.03 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 1 1 1 1 1 P:z P:z D:z2 P:z P:x P:x P:z D:xz P:z P:x P:z P:z P:z P:z P:x P:y P:y P:z P:z P:x P:y P:z P:x P:y P:z P:z P:z P:x P:z D:xy P:z P:z P:y P:x P:x -5.325 -5.325 -5.163 -8.569 -5.325 -5.325 -9.088 -5.163 -5.325 -8.569 -5.325 -5.325 -5.325 -9.088 -5.325 -5.325 -5.325 -8.569 -5.325 -9.088 -8.569 -5.325 -5.325 -9.088 -8.569 -5.325 -8.569 -8.569 -5.325 -5.163 -5.325 -8.569 -5.325 -5.325 -5.325 0.67 0.67 0.60 1.67 0.67 0.67 1.33 0.60 0.67 1.67 0.67 0.67 0.67 1.33 0.67 0.67 0.67 1.67 0.67 1.33 1.67 0.67 0.67 1.33 1.67 0.67 1.67 1.67 0.67 0.60 0.67 1.67 0.67 0.67 0.67 6 9 44 49 19 22 1 44 12 48 15 7 11 2 20 19 22 51 17 3 48 22 23 2 47 19 48 50 14 44 10 46 20 24 12 C C V Cl C C O V C Cl C C C O C C C Cl C O Cl C C O Cl C Cl Cl C V C Cl C C C -5.495 1.00 95 A 13.30 10.59 7.90 7.29 6.87 4.82 4.24 3.82 3.50 1.95 1.75 1.27 1.23 1.23 1.08 1.04 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:z P:z P:z P:z P:z P:z P:z P:x P:x P:x -9.088 -5.325 -5.325 -5.325 -8.569 -5.325 -9.088 -8.569 -5.325 -5.325 -5.325 -5.325 -8.569 -9.088 -5.325 -5.325 1.33 0.67 0.67 0.67 1.67 0.67 1.33 1.67 0.67 0.67 0.67 0.67 1.67 1.33 0.67 0.67 1 9 6 7 49 11 2 47 10 15 12 17 51 3 22 23 O C C C Cl C O Cl C C C C Cl O C C -5.121 1.00 96 A 8.31 7.09 5.49 3.93 3.92 3.75 3.63 3.62 3.22 2.91 2.90 2.41 2.27 1.96 1.85 1.80 1.77 1.71 1.58 1.42 1.36 1.36 1.28 1.24 1.23 1.23 1.19 1.14 1.12 1.10 1.09 1.06 1.05 1.04 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 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:z P:y P:x P:z P:x P:z P:z P:x P:x P:y P:y P:x P:x P:z P:y P:y P:z P:y P:z P:y P:x P:z P:z P:x P:y P:x P:y P:y P:y P:x P:z P:x P:x -9.088 -9.088 -5.325 -5.325 -9.088 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -8.569 -5.325 -5.325 -5.325 -5.325 -9.088 -8.569 -8.569 -5.325 -5.325 -9.088 -5.325 -9.088 -5.325 -8.569 1.33 1.33 0.67 0.67 1.33 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 1.33 1.67 1.67 0.67 0.67 1.33 0.67 1.33 0.67 1.67 3 2 15 12 3 22 13 19 17 51 24 20 22 19 48 15 22 15 24 20 20 46 12 17 24 19 2 48 50 17 13 2 12 3 13 51 O O C C O C C C C Cl C C C C Cl C C C C C C Cl C C C C O Cl Cl C C O C O C Cl -4.102 1.00 97 A 22.26 18.49 12.41 11.68 10.01 4.60 4.04 2.98 1.32 1.09 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:yz D:xy P:y D:xz P:x D:z2 P:y P:y P:x -5.163 -5.163 -5.163 -5.325 -5.163 -5.325 -5.163 -9.088 -9.088 -9.088 0.60 0.60 0.60 0.67 0.60 0.67 0.60 1.33 1.33 1.33 44 44 44 27 44 27 44 3 2 1 V V V C V C V O O O 0.872 0.00 98 A 29.36 18.84 14.23 6.16 6.08 5.66 3.91 2.11 1.98 1.40 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 D:xy P:y D:x2-y2 P:y P:x D:yz D:xz P:y P:x P:x P:z P:z -5.163 -5.325 -5.163 -9.088 -5.325 -5.163 -5.163 -9.088 -9.088 -9.088 -5.325 -9.088 0.60 0.67 0.60 1.33 0.67 0.60 0.60 1.33 1.33 1.33 0.67 1.33 44 27 44 5 27 44 44 2 1 5 27 5 V C V O C V V O O O C O 1.010 0.00 99 A 38.09 19.09 11.03 2.99 2.98 2.84 1.64 1.16 1.16 1.08 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:z2 D:yz P:z P:z D:x2-y2 P:z P:x P:y P:z P:x P:z -5.163 -5.163 -5.163 -9.088 -9.088 -5.163 -5.325 -9.088 -9.088 -5.325 -9.088 -5.325 0.60 0.60 0.60 1.33 1.33 0.60 0.67 1.33 1.33 0.67 1.33 0.67 44 44 44 2 1 44 9 1 3 7 3 11 V V V O O V C O O C O C 1.746 0.00 100 A 29.82 18.16 12.15 10.99 7.50 5.01 4.42 -2.03 1.81 1.37 1 1 1 1 1 1 1 2 1 1 D:yz P:y D:xz P:y P:x D:xy P:x P:y D:z2 P:z -5.163 -5.325 -5.163 -9.088 -5.325 -5.163 -9.088 9.588 -5.163 -5.325 0.60 0.67 0.60 1.33 0.67 0.60 1.33 0.00 0.60 0.67 44 27 44 5 27 44 5 5 44 27 V C V O C V O O V C 2.088 0.00 101 A 10.10 7.64 6.04 5.58 4.57 4.52 4.50 4.48 3.55 3.29 3.06 2.50 2.48 2.16 2.02 1.93 1.86 1.80 1.77 1.72 1.70 1.34 1.28 1.22 1.22 1.18 1.11 1.11 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 P:z P:z P:z P:z P:z P:z P:z P:x P:z P:x P:x P:x P:y P:z P:x P:y P:y P:z P:y P:y P:x P:y P:z P:y P:z P:x P:z P:x S -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 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -5.325 -18.623 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 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 8 11 16 10 13 14 7 21 17 24 23 20 21 21 16 24 16 24 17 23 13 14 6 13 23 17 20 14 45 C C C C C C C C C C C C C C C C C C C C C C C C C C C C N -297.5187 285.2420 -5.7416 -302.6036 -0.8425 -1.5476 -323.0121