REMARK Name = BDB037438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.655 -0.685 -1.738 0.00 0.00 +0.102 A ATOM 2 C LIG 1 -0.387 -0.254 -1.284 0.00 0.00 +0.028 A ATOM 3 C LIG 1 0.749 -0.998 -0.682 0.00 0.00 +0.083 C ATOM 4 C LIG 1 2.061 -0.433 -1.249 0.00 0.00 +0.172 C ATOM 5 C LIG 1 2.097 1.116 -1.334 0.00 0.00 +0.242 C ATOM 6 N LIG 1 0.914 1.805 -1.677 0.00 0.00 -0.254 N ATOM 7 O LIG 1 3.186 1.694 -1.214 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.285 1.069 -1.673 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -1.580 1.432 -2.043 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -2.312 0.321 -2.339 0.00 0.00 -0.166 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.599 -0.912 0.834 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.455 0.295 1.544 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.345 0.300 2.937 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.391 -0.898 3.635 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.292 -0.888 4.971 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.551 -2.103 2.968 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.661 -2.108 1.576 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -2.242 2.685 -2.017 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.303 2.922 -2.902 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -3.987 4.138 -2.859 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.633 5.106 -1.919 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.606 4.854 -1.010 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.917 3.641 -1.051 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 3.269 -0.894 -0.559 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.965 -0.176 -0.377 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.640 -2.217 -0.567 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.959 -3.095 -1.085 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.944 -2.546 0.073 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.487 -1.760 1.098 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.716 -2.108 1.688 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.392 -3.250 1.230 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.845 -4.042 0.221 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.621 -3.695 -0.352 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.317 -1.252 2.777 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.997 -1.975 3.709 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.390 -0.532 3.466 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.205 -0.345 2.285 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 1.087 3.155 -2.219 0.00 0.00 +0.112 C ATOM 39 C LIG 1 1.497 4.194 -1.181 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 -2.273 -2.070 -1.725 0.00 0.00 +0.201 C BRANCH 40 42 ATOM 41 C LIG 1 -2.045 -3.897 -0.031 0.00 0.00 +0.022 C ATOM 42 C LIG 1 -2.473 -2.662 -0.358 0.00 0.00 +0.064 C BRANCH 42 43 ATOM 43 C LIG 1 -3.132 -1.877 0.718 0.00 0.00 +0.338 C ATOM 44 O LIG 1 -2.977 -2.107 1.908 0.00 0.00 -0.245 OA BRANCH 43 45 ATOM 45 O LIG 1 -3.910 -0.906 0.190 0.00 0.00 -0.456 OA BRANCH 45 46 ATOM 46 C LIG 1 -4.620 0.025 1.045 0.00 0.00 +0.106 C ATOM 47 C LIG 1 -3.635 0.892 1.837 0.00 0.00 +0.055 C ATOM 48 C LIG 1 -5.620 -0.691 1.959 0.00 0.00 +0.055 C ATOM 49 C LIG 1 -5.404 0.926 0.079 0.00 0.00 +0.055 C ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 40 42 BRANCH 40 50 ATOM 50 O LIG 1 -3.524 -2.102 -2.428 0.00 0.00 -0.381 OA ATOM 51 H LIG 1 -3.719 -1.158 -2.601 0.00 0.00 +0.211 HD ENDBRANCH 40 50 ENDBRANCH 1 40 TORSDOF 12