REMARK Name = BDB041243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.430 -0.097 -0.058 0.00 0.00 -0.230 N ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.606 -0.651 2.037 0.00 0.00 +0.182 A ATOM 3 C LIG 1 -1.614 -0.186 0.719 0.00 0.00 +0.199 A ATOM 4 N LIG 1 -2.763 0.135 0.073 0.00 0.00 -0.205 NA ATOM 5 C LIG 1 -3.912 0.035 0.764 0.00 0.00 +0.169 A ATOM 6 N LIG 1 -4.002 -0.354 2.046 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 -2.844 -0.700 2.646 0.00 0.00 +0.162 A BRANCH 5 8 ATOM 8 C LIG 1 -5.138 0.418 0.088 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -5.913 1.503 0.503 0.00 0.00 +0.062 A ATOM 10 N LIG 1 -7.066 1.837 -0.135 0.00 0.00 -0.239 NA ATOM 11 C LIG 1 -7.426 1.097 -1.189 0.00 0.00 +0.225 A ATOM 12 N LIG 1 -6.757 0.052 -1.675 0.00 0.00 -0.201 NA ATOM 13 C LIG 1 -5.622 -0.265 -1.019 0.00 0.00 +0.229 A BRANCH 9 14 ATOM 14 C LIG 1 -5.514 2.374 1.684 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -5.691 3.875 1.615 0.00 0.00 +0.010 C ATOM 16 C LIG 1 -4.313 3.289 1.577 0.00 0.00 +0.010 C ENDBRANCH 9 14 BRANCH 13 17 ATOM 17 O LIG 1 -4.902 -1.365 -1.456 0.00 0.00 -0.479 OA ATOM 18 C LIG 1 -5.440 -1.981 -2.621 0.00 0.00 +0.279 C ENDBRANCH 13 17 ENDBRANCH 5 8 BRANCH 2 20 ATOM 19 C LIG 1 -0.470 -1.594 3.907 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -0.423 -1.035 2.599 0.00 0.00 -0.490 OA ENDBRANCH 2 20 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 O LIG 1 -0.612 0.134 -1.445 0.00 0.00 -0.285 OA ATOM 22 H LIG 1 -1.585 0.064 -1.548 0.00 0.00 +0.244 HD ENDBRANCH 1 21 BRANCH 1 23 ATOM 23 C LIG 1 0.560 0.852 0.484 0.00 0.00 +0.185 C BRANCH 23 24 ATOM 24 C LIG 1 1.968 0.464 0.074 0.00 0.00 -0.026 A ATOM 25 C LIG 1 2.462 -0.821 0.343 0.00 0.00 +0.006 A ATOM 26 C LIG 1 3.770 -1.169 -0.006 0.00 0.00 +0.012 A ATOM 27 C LIG 1 4.607 -0.240 -0.633 0.00 0.00 +0.017 A ATOM 28 C LIG 1 4.126 1.052 -0.875 0.00 0.00 +0.012 A ATOM 29 C LIG 1 2.817 1.401 -0.530 0.00 0.00 +0.006 A BRANCH 27 30 ATOM 30 C LIG 1 5.977 -0.582 -1.017 0.00 0.00 +0.141 A ATOM 31 N LIG 1 6.339 -1.640 -1.823 0.00 0.00 -0.333 N ATOM 32 C LIG 1 5.452 -2.563 -2.491 0.00 0.00 +0.150 C ATOM 33 C LIG 1 7.702 -1.639 -1.947 0.00 0.00 +0.119 A ATOM 34 C LIG 1 8.145 -0.542 -1.231 0.00 0.00 +0.162 A ATOM 35 N LIG 1 7.051 0.107 -0.675 0.00 0.00 -0.224 NA BRANCH 34 36 ATOM 36 C LIG 1 9.552 -0.056 -1.035 0.00 0.00 +0.436 C ATOM 37 F LIG 1 9.963 -0.166 0.256 0.00 0.00 -0.164 F ATOM 38 F LIG 1 10.441 -0.769 -1.782 0.00 0.00 -0.164 F ATOM 39 F LIG 1 9.709 1.246 -1.394 0.00 0.00 -0.164 F ENDBRANCH 34 36 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10