REMARK Name = BDB041531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.887 1.791 0.152 0.00 0.00 +0.218 A ATOM 2 N LIG 1 -2.550 1.748 0.287 0.00 0.00 -0.197 NA ATOM 3 C LIG 1 -1.988 0.555 0.575 0.00 0.00 +0.132 A ATOM 4 C LIG 1 -2.761 -0.595 0.716 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -4.165 -0.566 0.575 0.00 0.00 -0.028 A ATOM 6 C LIG 1 -4.715 0.687 0.275 0.00 0.00 +0.071 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.589 0.535 0.723 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.227 -0.567 0.936 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.041 -1.752 1.020 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.601 -0.056 1.037 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.770 -0.762 1.252 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.970 -0.041 1.301 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.946 1.367 1.140 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.748 2.071 0.917 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.573 1.327 0.874 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.162 1.779 0.663 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.731 3.567 0.748 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.144 4.196 1.802 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.030 3.954 -0.354 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.967 4.120 0.618 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.286 -0.756 1.546 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.288 -0.479 0.506 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 7.632 -0.865 0.976 0.00 0.00 +0.088 C ATOM 24 C LIG 1 8.710 -0.915 -0.132 0.00 0.00 +0.000 C ATOM 25 C LIG 1 9.102 -2.355 -0.479 0.00 0.00 +0.009 C ATOM 26 C LIG 1 8.256 -0.149 -1.377 0.00 0.00 +0.006 C ATOM 27 C LIG 1 6.888 -0.612 -1.881 0.00 0.00 +0.016 C ATOM 28 C LIG 1 5.969 -1.127 -0.767 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -5.061 -1.921 0.719 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -4.790 -2.763 2.007 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -5.953 -2.196 2.658 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -6.471 -1.766 1.372 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -4.996 -2.655 -0.632 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 -5.669 -3.981 -0.700 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -5.039 -5.199 -0.675 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -3.628 -5.461 -0.575 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -6.020 -6.136 -0.775 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -7.185 -5.540 -0.871 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -6.964 -4.185 -0.835 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 O LIG 1 -4.506 2.993 -0.123 0.00 0.00 -0.458 OA BRANCH 40 41 ATOM 41 C LIG 1 -3.602 4.101 -0.310 0.00 0.00 +0.279 C BRANCH 41 43 ATOM 42 C LIG 1 -5.013 4.683 -2.350 0.00 0.00 +0.012 C ATOM 43 C LIG 1 -4.386 5.216 -1.055 0.00 0.00 +0.038 C ATOM 44 C LIG 1 -3.499 6.422 -1.385 0.00 0.00 +0.012 C ENDBRANCH 41 43 BRANCH 41 45 ATOM 45 C LIG 1 -3.106 4.599 0.995 0.00 0.00 +0.107 C ATOM 46 N LIG 1 -2.705 5.010 2.005 0.00 0.00 -0.193 NA ENDBRANCH 41 45 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 11