REMARK Name = BDB039953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.713 -1.204 -0.540 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -1.359 -0.792 -0.490 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.494 -1.109 0.571 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -1.019 -1.851 1.636 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -2.347 -2.275 1.628 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.175 -1.958 0.554 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.866 -0.693 0.579 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.548 -0.060 -0.466 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.192 0.247 -1.588 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.913 0.197 0.008 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.955 0.818 -0.656 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.179 0.949 0.016 0.00 0.00 -0.033 A ATOM 13 C LIG 1 5.312 0.433 1.328 0.00 0.00 +0.017 A ATOM 14 C LIG 1 4.240 -0.198 1.990 0.00 0.00 +0.061 A ATOM 15 C LIG 1 3.036 -0.302 1.298 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.740 -0.915 1.722 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 4.379 -0.741 3.386 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.110 -2.075 3.447 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.512 -0.151 4.255 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.619 -0.580 3.920 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.356 1.596 -0.671 0.00 0.00 +0.113 C BRANCH 21 22 ATOM 22 N LIG 1 7.128 0.619 -1.425 0.00 0.00 -0.326 NA ATOM 23 H LIG 1 6.529 0.193 -2.131 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 7.415 -0.138 -0.806 0.00 0.00 +0.119 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 C LIG 1 -3.675 -0.822 -1.769 0.00 0.00 +0.080 C ATOM 26 C LIG 1 -3.078 -0.765 -3.200 0.00 0.00 +0.177 C ATOM 27 O LIG 1 -4.187 -1.545 -3.723 0.00 0.00 -0.378 OA ATOM 28 C LIG 1 -4.509 -1.979 -2.379 0.00 0.00 +0.177 C BRANCH 25 29 ATOM 29 C LIG 1 -4.581 0.376 -1.451 0.00 0.00 +0.248 C ATOM 30 F LIG 1 -5.391 0.020 -0.405 0.00 0.00 -0.236 F BRANCH 29 33 ATOM 31 C LIG 1 -4.262 1.794 1.334 0.00 0.00 +0.151 C ATOM 32 N LIG 1 -3.697 2.216 0.081 0.00 0.00 -0.318 N ATOM 33 C LIG 1 -3.825 1.627 -1.151 0.00 0.00 +0.168 A ATOM 34 N LIG 1 -3.169 2.360 -2.031 0.00 0.00 -0.132 NA ATOM 35 N LIG 1 -2.600 3.421 -1.372 0.00 0.00 -0.138 NA ATOM 36 C LIG 1 -2.922 3.320 -0.106 0.00 0.00 +0.224 A ENDBRANCH 29 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 7