REMARK Name = BDB041557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.459 -1.237 0.645 0.00 0.00 +0.130 A ATOM 2 N LIG 1 1.323 -0.433 0.006 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 2.560 -0.855 -0.311 0.00 0.00 +0.124 A ATOM 4 C LIG 1 2.945 -2.157 -0.003 0.00 0.00 +0.048 A ATOM 5 C LIG 1 2.092 -3.045 0.677 0.00 0.00 -0.030 A ATOM 6 C LIG 1 0.819 -2.538 0.989 0.00 0.00 +0.048 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.819 1.546 1.565 0.00 0.00 -0.032 A ATOM 8 C LIG 1 -5.166 0.325 2.190 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -4.260 -0.750 2.270 0.00 0.00 +0.061 A ATOM 10 C LIG 1 -2.996 -0.563 1.717 0.00 0.00 -0.006 A ATOM 11 C LIG 1 -1.836 -1.501 1.645 0.00 0.00 +0.151 C ATOM 12 N LIG 1 -0.824 -0.734 0.949 0.00 0.00 -0.248 N ATOM 13 C LIG 1 -1.273 0.545 0.617 0.00 0.00 +0.253 C ATOM 14 O LIG 1 -0.735 1.474 0.043 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 -2.656 0.641 1.108 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -3.536 1.702 1.017 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 -4.629 -2.047 2.936 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -5.946 -2.147 3.259 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -3.938 -2.247 4.090 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -4.352 -3.128 2.152 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 -5.818 2.684 1.489 0.00 0.00 +0.119 C BRANCH 21 25 ATOM 22 C LIG 1 -7.979 1.669 -2.861 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -6.887 2.455 -2.135 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -6.897 2.102 -0.632 0.00 0.00 +0.088 C ATOM 25 N LIG 1 -6.116 3.091 0.111 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 -6.759 4.416 0.086 0.00 0.00 +0.085 C ATOM 27 C LIG 1 -7.601 4.679 -1.170 0.00 0.00 +0.016 C ATOM 28 C LIG 1 -7.023 3.968 -2.386 0.00 0.00 +0.006 C ENDBRANCH 21 25 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 3 29 ATOM 29 N LIG 1 3.406 0.016 -0.990 0.00 0.00 -0.312 N ATOM 30 C LIG 1 2.807 1.322 -1.338 0.00 0.00 +0.125 C ATOM 31 C LIG 1 3.788 2.172 -2.161 0.00 0.00 +0.126 C ATOM 32 N LIG 1 5.069 2.388 -1.477 0.00 0.00 -0.298 N ATOM 33 C LIG 1 5.799 3.526 -1.780 0.00 0.00 +0.216 C ATOM 34 O LIG 1 5.463 4.292 -2.684 0.00 0.00 -0.276 OA ATOM 35 C LIG 1 5.415 1.414 -0.437 0.00 0.00 +0.126 C ATOM 36 C LIG 1 4.847 0.005 -0.697 0.00 0.00 +0.125 C BRANCH 33 37 ATOM 37 C LIG 1 7.073 3.758 -0.976 0.00 0.00 +0.098 C BRANCH 37 38 ATOM 38 C LIG 1 7.639 5.175 -1.120 0.00 0.00 +0.035 C BRANCH 38 39 ATOM 39 C LIG 1 7.028 6.165 -0.127 0.00 0.00 +0.182 C BRANCH 39 40 ATOM 40 N LIG 1 5.572 6.237 -0.267 0.00 0.00 -0.110 NA ATOM 41 N LIG 1 5.144 7.050 -1.109 0.00 0.00 -0.167 NA ATOM 42 N LIG 1 4.763 7.821 -1.858 0.00 0.00 +0.068 NA ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 3 29 BRANCH 5 43 ATOM 43 C LIG 1 2.557 -4.571 1.026 0.00 0.00 +0.049 C ATOM 44 C LIG 1 2.017 -5.186 2.354 0.00 0.00 +0.174 C ATOM 45 O LIG 1 3.230 -4.815 3.054 0.00 0.00 -0.378 OA ATOM 46 C LIG 1 3.922 -4.683 1.782 0.00 0.00 +0.174 C BRANCH 43 47 ATOM 47 C LIG 1 2.367 -5.412 -0.248 0.00 0.00 +0.092 C BRANCH 47 48 ATOM 48 C LIG 1 2.715 -6.856 -0.145 0.00 0.00 +0.134 A ATOM 49 N LIG 1 1.822 -7.898 -0.156 0.00 0.00 -0.320 N ATOM 50 C LIG 1 0.388 -7.831 -0.252 0.00 0.00 +0.151 C ATOM 51 C LIG 1 2.563 -9.035 -0.067 0.00 0.00 +0.224 A ATOM 52 N LIG 1 3.835 -8.723 -0.010 0.00 0.00 -0.138 NA ATOM 53 N LIG 1 3.932 -7.355 -0.071 0.00 0.00 -0.135 NA ENDBRANCH 47 48 ENDBRANCH 43 47 ENDBRANCH 5 43 TORSDOF 12