REMARK Name = BDB034560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.869 -0.679 1.707 0.00 0.00 +0.079 C ATOM 2 N LIG 1 -2.964 0.113 1.081 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -4.145 -0.799 1.018 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -3.667 -2.196 1.457 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -2.157 -2.109 1.266 0.00 0.00 +0.068 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -2.703 0.810 -0.096 0.00 0.00 +0.143 A ATOM 7 N LIG 1 -2.522 0.165 -1.218 0.00 0.00 -0.156 NA ATOM 8 N LIG 1 -2.240 0.896 -2.333 0.00 0.00 -0.241 N ATOM 9 H LIG 1 -2.089 0.375 -3.192 0.00 0.00 +0.192 HD ATOM 10 C LIG 1 -2.075 2.257 -2.387 0.00 0.00 +0.277 A ATOM 11 O LIG 1 -1.769 2.824 -3.429 0.00 0.00 -0.266 OA ATOM 12 C LIG 1 -2.304 2.978 -1.128 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -2.636 2.289 -0.027 0.00 0.00 +0.063 A BRANCH 12 14 ATOM 14 C LIG 1 -2.131 4.442 -1.199 0.00 0.00 +0.423 C ATOM 15 F LIG 1 -0.877 4.816 -1.558 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -2.384 5.044 0.001 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -2.991 5.023 -2.079 0.00 0.00 -0.166 F ENDBRANCH 12 14 ENDBRANCH 2 6 BRANCH 1 18 ATOM 18 C LIG 1 -0.439 -0.233 1.383 0.00 0.00 +0.032 C BRANCH 18 19 ATOM 19 C LIG 1 -0.053 1.056 2.115 0.00 0.00 +0.098 C BRANCH 19 21 ATOM 20 O LIG 1 0.168 3.105 0.928 0.00 0.00 -0.276 OA ATOM 21 C LIG 1 0.701 2.035 1.231 0.00 0.00 +0.216 C ATOM 22 N LIG 1 1.964 1.693 0.786 0.00 0.00 -0.298 N ATOM 23 C LIG 1 2.718 0.503 1.203 0.00 0.00 +0.126 C ATOM 24 C LIG 1 4.242 0.650 1.043 0.00 0.00 +0.127 C ATOM 25 N LIG 1 4.578 1.048 -0.319 0.00 0.00 -0.297 N ATOM 26 C LIG 1 3.662 1.915 -1.061 0.00 0.00 +0.127 C ATOM 27 C LIG 1 2.659 2.614 -0.123 0.00 0.00 +0.126 C BRANCH 25 28 ATOM 28 C LIG 1 5.826 0.782 -0.826 0.00 0.00 +0.218 A ATOM 29 N LIG 1 6.710 0.124 -0.058 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 7.925 -0.145 -0.580 0.00 0.00 +0.128 A ATOM 31 C LIG 1 8.309 0.221 -1.845 0.00 0.00 +0.091 A ATOM 32 C LIG 1 7.346 0.882 -2.563 0.00 0.00 +0.128 A ATOM 33 N LIG 1 6.120 1.170 -2.079 0.00 0.00 -0.222 NA BRANCH 31 34 ATOM 34 C LIG 1 9.641 -0.116 -2.399 0.00 0.00 +0.420 C ATOM 35 F LIG 1 9.687 -1.379 -2.903 0.00 0.00 -0.166 F ATOM 36 F LIG 1 10.633 -0.049 -1.469 0.00 0.00 -0.166 F ATOM 37 F LIG 1 10.028 0.707 -3.411 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 4 38 ATOM 38 O LIG 1 -4.159 -3.254 0.641 0.00 0.00 -0.487 OA BRANCH 38 39 ATOM 39 C LIG 1 -5.463 -3.635 0.778 0.00 0.00 +0.124 A ATOM 40 C LIG 1 -5.919 -4.504 -0.219 0.00 0.00 +0.087 A ATOM 41 C LIG 1 -7.229 -4.971 -0.195 0.00 0.00 +0.162 A ATOM 42 F LIG 1 -7.654 -5.796 -1.162 0.00 0.00 -0.202 F ATOM 43 C LIG 1 -8.091 -4.580 0.818 0.00 0.00 +0.159 A ATOM 44 F LIG 1 -9.355 -5.026 0.843 0.00 0.00 -0.202 F ATOM 45 C LIG 1 -7.652 -3.718 1.818 0.00 0.00 +0.045 A ATOM 46 C LIG 1 -6.334 -3.246 1.801 0.00 0.00 +0.048 A ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 9