REMARK Name = BDB023615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.523 0.270 -0.864 0.00 0.00 -0.010 A ATOM 2 C LIG 1 1.672 1.180 -0.202 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.378 0.789 0.104 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.682 1.550 0.757 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.790 0.724 0.858 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.561 -0.600 0.256 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.590 2.717 1.085 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.130 -0.458 -0.218 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.687 -1.362 -0.860 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.242 -2.583 -1.181 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.002 -1.007 -1.183 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.481 -0.945 -0.922 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.532 -0.112 -2.062 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.358 -0.413 -3.148 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.146 -1.558 -3.118 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.177 -1.922 -4.444 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.100 -2.410 -2.019 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.269 -2.109 -0.934 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.603 -0.183 -2.297 0.00 0.00 +0.050 C ATOM 20 C LIG 1 3.969 0.687 -1.192 0.00 0.00 +0.122 C BRANCH 20 21 ATOM 21 C LIG 1 4.869 0.750 0.102 0.00 0.00 +0.148 C ATOM 22 C LIG 1 5.146 -0.619 0.726 0.00 0.00 +0.072 C ATOM 23 C LIG 1 5.939 -0.468 2.023 0.00 0.00 +0.163 C ATOM 24 O LIG 1 6.876 0.607 2.017 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 7.328 0.966 0.722 0.00 0.00 +0.163 C ATOM 26 C LIG 1 6.184 1.522 -0.118 0.00 0.00 +0.072 C ATOM 27 F LIG 1 4.173 1.462 1.057 0.00 0.00 -0.238 F ENDBRANCH 20 21 BRANCH 20 28 ATOM 28 O LIG 1 3.917 2.005 -1.782 0.00 0.00 -0.381 OA ATOM 29 H LIG 1 3.082 2.084 -2.274 0.00 0.00 +0.211 HD ENDBRANCH 20 28 ENDBRANCH 1 20 BRANCH 6 30 ATOM 30 O LIG 1 -1.417 -1.641 1.230 0.00 0.00 -0.342 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.348 -1.766 2.297 0.00 0.00 +0.149 C ATOM 32 C LIG 1 -1.893 -1.007 3.543 0.00 0.00 +0.191 C ATOM 33 O LIG 1 -1.073 -1.895 4.327 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 -1.070 -3.176 3.690 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -2.282 -3.200 2.786 0.00 0.00 +0.062 C ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 36 ATOM 36 C LIG 1 -3.075 1.262 1.296 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -3.954 1.816 0.199 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -5.066 1.101 -0.116 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -5.853 1.572 -1.114 0.00 0.00 +0.130 A ATOM 40 C LIG 1 -5.592 2.736 -1.817 0.00 0.00 +0.070 A ATOM 41 C LIG 1 -4.457 3.467 -1.473 0.00 0.00 +0.022 A ATOM 42 C LIG 1 -3.627 3.005 -0.452 0.00 0.00 +0.026 A BRANCH 40 43 ATOM 43 C LIG 1 -6.466 3.166 -2.862 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -7.172 3.515 -3.713 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 9