REMARK Name = BDB023535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.111 1.216 -0.929 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -3.564 -0.182 -0.840 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -2.592 -1.092 -1.186 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.673 -2.304 -1.242 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.374 -0.334 -1.458 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.116 -0.820 -1.782 0.00 0.00 +0.020 A ATOM 7 C LIG 1 0.943 0.096 -1.919 0.00 0.00 -0.013 A ATOM 8 C LIG 1 0.665 1.470 -1.718 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.619 1.918 -1.399 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.826 3.225 -1.202 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.654 1.015 -1.281 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -3.347 1.938 0.407 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.423 2.831 0.574 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.662 3.461 1.799 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.835 3.196 2.885 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.138 3.956 4.399 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.771 2.309 2.757 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.535 1.679 1.532 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -3.410 2.971 -2.592 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -3.866 1.755 -2.021 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 2.359 -0.386 -2.272 0.00 0.00 +0.091 C ATOM 22 C LIG 1 2.326 -0.953 -3.704 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 2.894 -1.426 -1.230 0.00 0.00 +0.028 C ATOM 24 C LIG 1 4.272 -2.021 -1.613 0.00 0.00 +0.025 C ATOM 25 C LIG 1 4.762 -3.016 -0.556 0.00 0.00 +0.108 C ATOM 26 N LIG 1 4.806 -2.370 0.751 0.00 0.00 -0.300 N ATOM 27 C LIG 1 3.527 -1.838 1.209 0.00 0.00 +0.108 C ATOM 28 C LIG 1 2.980 -0.825 0.198 0.00 0.00 +0.025 C BRANCH 26 29 ATOM 29 C LIG 1 5.930 -1.588 1.009 0.00 0.00 +0.218 A ATOM 30 N LIG 1 7.052 -1.808 0.300 0.00 0.00 -0.223 NA ATOM 31 C LIG 1 8.133 -1.054 0.575 0.00 0.00 +0.116 A ATOM 32 C LIG 1 8.151 -0.078 1.534 0.00 0.00 +0.039 A ATOM 33 C LIG 1 6.971 0.087 2.209 0.00 0.00 +0.116 A ATOM 34 N LIG 1 5.867 -0.642 1.964 0.00 0.00 -0.223 NA ENDBRANCH 26 29 ENDBRANCH 21 23 BRANCH 21 35 ATOM 35 O LIG 1 3.236 0.745 -2.292 0.00 0.00 -0.384 OA ATOM 36 H LIG 1 4.088 0.469 -2.662 0.00 0.00 +0.211 HD ENDBRANCH 21 35 ENDBRANCH 7 21 BRANCH 2 37 ATOM 37 C LIG 1 -4.949 -0.557 -0.600 0.00 0.00 +0.166 C BRANCH 37 38 ATOM 38 C LIG 1 -5.303 -0.664 0.868 0.00 0.00 +0.059 A ATOM 39 N LIG 1 -6.292 0.147 1.327 0.00 0.00 -0.257 NA ATOM 40 C LIG 1 -6.599 0.067 2.646 0.00 0.00 +0.131 A ATOM 41 C LIG 1 -5.974 -0.793 3.534 0.00 0.00 +0.059 A ATOM 42 CL LIG 1 -6.421 -0.831 5.190 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -4.977 -1.628 3.050 0.00 0.00 +0.023 A ATOM 44 C LIG 1 -4.634 -1.565 1.699 0.00 0.00 +0.026 A ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 8