REMARK Name = BDB022488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.105 -1.720 0.302 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -1.905 -0.583 0.518 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -3.252 -0.569 0.147 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -3.835 -1.704 -0.463 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -3.043 -2.837 -0.675 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.698 -2.844 -0.295 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 3.064 -1.725 1.428 0.00 0.00 +0.138 A ATOM 8 C LIG 1 2.544 -0.694 0.624 0.00 0.00 +0.079 A ATOM 9 C LIG 1 1.185 -0.712 0.253 0.00 0.00 +0.028 A ATOM 10 C LIG 1 0.317 -1.726 0.688 0.00 0.00 +0.018 A ATOM 11 C LIG 1 0.858 -2.725 1.506 0.00 0.00 +0.135 A ATOM 12 F LIG 1 0.079 -3.716 1.968 0.00 0.00 -0.205 F ATOM 13 C LIG 1 2.204 -2.728 1.878 0.00 0.00 +0.085 A BRANCH 8 14 ATOM 14 C LIG 1 3.363 0.439 0.096 0.00 0.00 +0.248 C ATOM 15 N LIG 1 4.423 0.847 0.876 0.00 0.00 -0.306 N ATOM 16 H LIG 1 4.651 0.243 1.659 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 3.054 0.956 -0.972 0.00 0.00 -0.270 OA BRANCH 15 18 ATOM 18 C LIG 1 5.423 1.879 0.504 0.00 0.00 +0.030 C ATOM 19 C LIG 1 6.279 2.098 1.770 0.00 0.00 +0.031 C ATOM 20 C LIG 1 4.708 3.199 0.186 0.00 0.00 +0.031 C BRANCH 18 21 ATOM 21 C LIG 1 6.286 1.312 -0.668 0.00 0.00 +0.031 C BRANCH 21 22 ATOM 22 C LIG 1 7.279 2.178 -1.506 0.00 0.00 -0.036 C ATOM 23 C LIG 1 8.125 1.196 -2.354 0.00 0.00 +0.010 C ATOM 24 C LIG 1 6.545 3.105 -2.492 0.00 0.00 +0.010 C ATOM 25 C LIG 1 8.247 3.007 -0.656 0.00 0.00 +0.010 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 15 18 ENDBRANCH 8 14 BRANCH 7 26 ATOM 26 O LIG 1 4.396 -1.675 1.752 0.00 0.00 -0.465 OA BRANCH 26 27 ATOM 27 C LIG 1 5.044 -2.912 2.061 0.00 0.00 +0.394 C BRANCH 27 29 ATOM 28 C LIG 1 5.582 -4.441 3.763 0.00 0.00 +0.198 C ATOM 29 O LIG 1 4.871 -3.257 3.430 0.00 0.00 -0.347 OA ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 7 26 ENDBRANCH 1 10 BRANCH 4 30 ATOM 30 N LIG 1 -5.201 -1.642 -0.839 0.00 0.00 -0.326 N ATOM 31 C LIG 1 -6.062 -2.635 -0.146 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -6.678 -3.673 -1.113 0.00 0.00 +0.103 C ATOM 33 N LIG 1 -7.398 -3.114 -2.277 0.00 0.00 -0.302 NA ATOM 34 C LIG 1 -8.836 -3.020 -2.037 0.00 0.00 +0.105 C ATOM 35 C LIG 1 -6.851 -1.797 -2.679 0.00 0.00 +0.103 C ATOM 36 C LIG 1 -5.361 -1.622 -2.315 0.00 0.00 +0.120 C ENDBRANCH 4 30 BRANCH 3 37 ATOM 37 N LIG 1 -4.120 0.526 0.347 0.00 0.00 -0.280 N ATOM 38 H LIG 1 -5.058 0.322 0.004 0.00 0.00 +0.155 HD ATOM 39 C LIG 1 -3.851 1.719 0.965 0.00 0.00 +0.250 C ATOM 40 O LIG 1 -2.796 2.080 1.471 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -5.048 2.606 1.055 0.00 0.00 +0.065 A ATOM 42 C LIG 1 -5.724 3.199 -0.094 0.00 0.00 +0.073 A ATOM 43 C LIG 1 -6.784 4.007 0.112 0.00 0.00 +0.083 A ATOM 44 C LIG 1 -7.267 4.290 1.486 0.00 0.00 +0.249 A ATOM 45 O LIG 1 -8.240 5.005 1.680 0.00 0.00 -0.268 OA ATOM 46 N LIG 1 -6.555 3.700 2.500 0.00 0.00 -0.328 N ATOM 47 H LIG 1 -6.871 3.907 3.441 0.00 0.00 +0.168 HD ATOM 48 C LIG 1 -5.469 2.885 2.300 0.00 0.00 +0.099 A BRANCH 42 49 ATOM 49 C LIG 1 -5.201 2.924 -1.468 0.00 0.00 +0.418 C ATOM 50 F LIG 1 -5.460 1.646 -1.844 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -5.782 3.717 -2.407 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -3.866 3.118 -1.573 0.00 0.00 -0.166 F ENDBRANCH 42 49 ENDBRANCH 39 41 ENDBRANCH 3 37 TORSDOF 12