REMARK Name = BDB039554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.395 0.911 -1.051 0.00 0.00 -0.293 NA ATOM 2 C LIG 1 1.570 1.359 -2.202 0.00 0.00 +0.161 C ATOM 3 C LIG 1 0.169 0.713 -2.266 0.00 0.00 +0.274 C ATOM 4 F LIG 1 0.219 -0.314 -3.166 0.00 0.00 -0.203 F ATOM 5 F LIG 1 -0.717 1.611 -2.762 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -0.270 0.165 -0.903 0.00 0.00 +0.098 C ATOM 7 C LIG 1 -1.666 -0.381 -0.922 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -2.155 -1.562 -1.492 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -3.525 -1.837 -1.419 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -4.342 -0.905 -0.792 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -5.795 -0.938 -0.585 0.00 0.00 +0.248 C ATOM 12 O LIG 1 -6.514 -1.871 -0.882 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -6.142 0.265 0.015 0.00 0.00 -0.281 N ATOM 14 C LIG 1 -4.969 1.055 0.373 0.00 0.00 +0.148 C ATOM 15 C LIG 1 -3.862 0.275 -0.233 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -2.519 0.523 -0.298 0.00 0.00 +0.130 A ATOM 17 O LIG 1 -1.904 1.637 0.189 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 -0.492 1.317 0.113 0.00 0.00 +0.246 C ATOM 19 C LIG 1 0.782 -0.848 -0.393 0.00 0.00 +0.036 C ATOM 20 C LIG 1 2.219 -0.529 -0.839 0.00 0.00 +0.086 C ENDROOT BRANCH 13 21 ATOM 21 C LIG 1 -7.452 0.551 0.589 0.00 0.00 +0.163 C ATOM 22 C LIG 1 -7.655 -0.205 1.911 0.00 0.00 +0.240 C ATOM 23 O LIG 1 -6.739 -0.489 2.682 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 -8.961 -0.457 2.266 0.00 0.00 -0.255 N ATOM 25 H LIG 1 -9.095 -0.925 3.152 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 -10.103 -0.067 1.612 0.00 0.00 +0.219 C ATOM 27 O LIG 1 -11.210 -0.249 2.111 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 -9.920 0.670 0.307 0.00 0.00 +0.098 C ATOM 29 C LIG 1 -8.613 0.283 -0.367 0.00 0.00 +0.041 C ENDBRANCH 13 21 BRANCH 1 30 ATOM 30 C LIG 1 3.805 1.280 -1.266 0.00 0.00 +0.119 C BRANCH 30 33 ATOM 31 C LIG 1 6.536 0.177 1.186 0.00 0.00 -0.015 A ATOM 32 C LIG 1 5.753 0.297 0.028 0.00 0.00 +0.013 A ATOM 33 C LIG 1 4.643 1.158 -0.011 0.00 0.00 -0.033 A ATOM 34 C LIG 1 4.327 1.909 1.129 0.00 0.00 +0.005 A ATOM 35 C LIG 1 5.097 1.797 2.285 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.194 0.934 2.314 0.00 0.00 +0.008 A BRANCH 31 41 ATOM 37 C LIG 1 10.504 -2.517 -0.110 0.00 0.00 +0.172 C ATOM 38 N LIG 1 9.433 -1.903 0.636 0.00 0.00 -0.274 N ATOM 39 N LIG 1 9.318 -2.151 1.952 0.00 0.00 -0.179 NA ATOM 40 C LIG 1 8.252 -1.431 2.313 0.00 0.00 +0.142 A ATOM 41 C LIG 1 7.677 -0.722 1.231 0.00 0.00 +0.020 A ATOM 42 C LIG 1 8.477 -1.055 0.156 0.00 0.00 +0.116 A ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 4