REMARK Name = BDB037302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.546 -2.225 -0.299 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.011 -0.908 -0.358 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.598 0.127 0.463 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -2.244 1.283 -0.058 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -2.932 0.986 -1.167 0.00 0.00 -0.169 NA ATOM 6 C LIG 1 -0.721 -0.127 1.649 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.009 -1.489 1.551 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.015 -0.370 -1.164 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -0.768 -2.596 0.809 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -0.543 -3.785 1.061 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.205 1.061 1.869 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.980 1.635 0.841 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.840 2.704 1.103 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.945 3.198 2.396 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.773 4.219 2.648 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.210 2.641 3.432 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.346 1.575 3.171 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.161 -0.975 -1.756 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.704 -2.159 -1.238 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.846 -2.716 -1.819 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.461 -2.086 -2.899 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.948 -0.888 -3.393 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.807 -0.326 -2.818 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 1.317 -1.449 0.881 0.00 0.00 -0.299 N ATOM 25 H LIG 1 1.330 -1.353 -0.124 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.487 -1.338 1.603 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.529 -1.294 2.827 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.736 -1.211 0.806 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.782 -0.443 1.333 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.977 -0.278 0.614 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.112 -0.915 -0.632 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.075 -1.694 -1.151 0.00 0.00 +0.001 A ATOM 33 C LIG 1 3.889 -1.846 -0.433 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.114 0.533 1.188 0.00 0.00 +0.417 C ATOM 35 F LIG 1 6.704 1.496 2.058 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.005 -0.238 1.869 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.835 1.182 0.231 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.407 -3.540 -2.068 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.719 -3.236 -1.349 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.268 2.699 0.426 0.00 0.00 +0.077 C BRANCH 40 41 ATOM 41 C LIG 1 -1.664 3.674 -0.585 0.00 0.00 +0.119 C BRANCH 41 42 ATOM 42 N LIG 1 -1.626 5.048 -0.011 0.00 0.00 -0.283 N ATOM 43 H LIG 1 -2.563 5.441 0.131 0.00 0.00 +0.158 HD BRANCH 42 44 ATOM 44 C LIG 1 -0.619 5.897 -0.255 0.00 0.00 +0.166 C ATOM 45 N LIG 1 0.243 6.633 -0.484 0.00 0.00 -0.174 NA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10