REMARK Name = BDB039560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.155 -1.222 -0.128 0.00 0.00 -0.292 NA ATOM 2 C LIG 1 2.267 -2.252 -0.724 0.00 0.00 +0.161 C ATOM 3 C LIG 1 0.875 -1.725 -1.135 0.00 0.00 +0.274 C ATOM 4 F LIG 1 0.901 -1.470 -2.477 0.00 0.00 -0.203 F ATOM 5 F LIG 1 -0.047 -2.701 -0.949 0.00 0.00 -0.203 F ATOM 6 C LIG 1 0.509 -0.439 -0.386 0.00 0.00 +0.098 C ATOM 7 C LIG 1 -0.878 0.039 -0.697 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -1.379 0.621 -1.867 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -2.739 0.937 -1.942 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -3.536 0.645 -0.842 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -4.976 0.856 -0.659 0.00 0.00 +0.248 C ATOM 12 O LIG 1 -5.725 1.290 -1.511 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -5.284 0.439 0.625 0.00 0.00 -0.281 N ATOM 14 C LIG 1 -4.138 -0.166 1.296 0.00 0.00 +0.148 C ATOM 15 C LIG 1 -3.045 0.053 0.318 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -1.711 -0.240 0.381 0.00 0.00 +0.130 A ATOM 17 O LIG 1 -1.090 -0.834 1.438 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 0.322 -0.713 1.130 0.00 0.00 +0.246 C ATOM 19 C LIG 1 1.597 0.631 -0.640 0.00 0.00 +0.036 C ATOM 20 C LIG 1 3.006 0.047 -0.845 0.00 0.00 +0.086 C ENDROOT BRANCH 13 21 ATOM 21 C LIG 1 -6.622 0.364 1.198 0.00 0.00 +0.163 C ATOM 22 C LIG 1 -7.473 -0.652 0.435 0.00 0.00 +0.240 C ATOM 23 O LIG 1 -7.194 -1.851 0.402 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 -8.546 -0.165 -0.267 0.00 0.00 -0.255 N ATOM 25 H LIG 1 -9.082 -0.849 -0.782 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 -8.918 1.140 -0.462 0.00 0.00 +0.219 C ATOM 27 O LIG 1 -9.894 1.413 -1.158 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 -8.076 2.208 0.189 0.00 0.00 +0.098 C ATOM 29 C LIG 1 -7.323 1.704 1.406 0.00 0.00 +0.041 C ENDBRANCH 13 21 BRANCH 1 30 ATOM 30 C LIG 1 4.547 -1.704 -0.095 0.00 0.00 +0.122 C BRANCH 30 39 ATOM 31 C LIG 1 6.766 -0.296 -2.134 0.00 0.00 +0.173 C ATOM 32 N LIG 1 7.124 0.211 -0.831 0.00 0.00 -0.266 N ATOM 33 C LIG 1 6.532 -0.060 0.387 0.00 0.00 +0.073 A ATOM 34 C LIG 1 7.283 0.686 1.303 0.00 0.00 +0.020 A ATOM 35 C LIG 1 6.968 0.658 2.672 0.00 0.00 +0.011 A ATOM 36 C LIG 1 5.897 -0.120 3.103 0.00 0.00 +0.001 A ATOM 37 C LIG 1 5.154 -0.857 2.187 0.00 0.00 +0.007 A ATOM 38 C LIG 1 8.264 1.343 0.533 0.00 0.00 +0.143 A ATOM 39 C LIG 1 5.436 -0.861 0.798 0.00 0.00 -0.008 A ATOM 40 N LIG 1 8.170 1.060 -0.763 0.00 0.00 -0.179 NA ENDBRANCH 30 39 ENDBRANCH 1 30 TORSDOF 3