REMARK Name = BDB020687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.584 1.484 -1.212 0.00 0.00 +0.043 A ATOM 2 C LIG 1 1.048 1.057 0.088 0.00 0.00 -0.017 A ATOM 3 C LIG 1 1.948 0.143 0.886 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.192 1.492 0.467 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -0.915 2.308 -0.453 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.388 2.737 -1.676 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -1.294 3.564 -2.307 0.00 0.00 +0.039 A ATOM 8 C LIG 1 -2.443 3.609 -1.499 0.00 0.00 +0.036 A ATOM 9 C LIG 1 -2.197 2.814 -0.399 0.00 0.00 +0.103 A ATOM 10 C LIG 1 0.906 2.293 -2.044 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.803 4.353 -1.704 0.00 0.00 +0.142 A ATOM 12 N LIG 1 -4.162 5.191 -2.735 0.00 0.00 -0.333 N ATOM 13 C LIG 1 -3.349 5.605 -3.850 0.00 0.00 +0.150 C ATOM 14 C LIG 1 -5.450 5.602 -2.515 0.00 0.00 +0.107 A ATOM 15 C LIG 1 -5.823 4.996 -1.341 0.00 0.00 +0.131 A ATOM 16 N LIG 1 -4.801 4.232 -0.846 0.00 0.00 -0.236 NA ENDBRANCH 8 11 BRANCH 1 19 ATOM 17 N LIG 1 2.851 -0.131 -2.422 0.00 0.00 -0.307 N ATOM 18 H LIG 1 1.976 -0.643 -2.447 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 2.914 1.043 -1.715 0.00 0.00 +0.245 C ATOM 20 O LIG 1 3.934 1.682 -1.493 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 4.037 -0.848 -2.831 0.00 0.00 +0.145 C BRANCH 21 28 ATOM 22 C LIG 1 5.039 -5.002 1.116 0.00 0.00 +0.063 C ATOM 23 C LIG 1 4.863 -3.883 0.138 0.00 0.00 +0.016 A ATOM 24 N LIG 1 3.828 -3.989 -0.757 0.00 0.00 -0.326 N ATOM 25 H LIG 1 3.212 -4.793 -0.729 0.00 0.00 +0.169 HD ATOM 26 C LIG 1 3.525 -3.048 -1.708 0.00 0.00 +0.254 A ATOM 27 O LIG 1 2.572 -3.190 -2.470 0.00 0.00 -0.268 OA ATOM 28 C LIG 1 4.407 -1.834 -1.761 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.431 -1.741 -0.882 0.00 0.00 -0.039 A ATOM 30 C LIG 1 6.407 -0.599 -0.796 0.00 0.00 +0.044 C ATOM 31 C LIG 1 5.653 -2.800 0.094 0.00 0.00 +0.024 A ENDBRANCH 21 28 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 4 32 ATOM 32 C LIG 1 -0.765 1.155 1.855 0.00 0.00 +0.101 C ATOM 33 C LIG 1 -1.507 2.277 2.610 0.00 0.00 +0.031 C BRANCH 32 34 ATOM 34 N LIG 1 -1.401 -0.175 1.905 0.00 0.00 -0.292 NA ATOM 35 C LIG 1 -2.601 -0.342 1.071 0.00 0.00 +0.100 C ATOM 36 C LIG 1 -3.413 -1.639 1.353 0.00 0.00 +0.100 C ATOM 37 N LIG 1 -2.624 -2.683 2.023 0.00 0.00 -0.292 NA ATOM 38 C LIG 1 -2.062 -2.172 3.289 0.00 0.00 +0.100 C ATOM 39 C LIG 1 -1.639 -0.676 3.263 0.00 0.00 +0.100 C BRANCH 37 40 ATOM 40 C LIG 1 -3.400 -3.935 2.199 0.00 0.00 +0.198 C BRANCH 40 41 ATOM 41 C LIG 1 -2.717 -5.130 2.898 0.00 0.00 +0.402 C ATOM 42 F LIG 1 -3.508 -6.230 2.829 0.00 0.00 -0.169 F ATOM 43 F LIG 1 -2.502 -4.879 4.211 0.00 0.00 -0.169 F ATOM 44 F LIG 1 -1.532 -5.449 2.335 0.00 0.00 -0.169 F ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 32 34 ENDBRANCH 4 32 TORSDOF 8