REMARK Name = BDB031954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.614 0.960 0.324 0.00 0.00 +0.123 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.688 1.468 -0.063 0.00 0.00 -0.310 N ATOM 3 H LIG 1 0.849 2.469 -0.010 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.663 0.641 -0.576 0.00 0.00 +0.247 C ATOM 5 O LIG 1 1.485 -0.565 -0.719 0.00 0.00 -0.270 OA BRANCH 4 6 ATOM 6 C LIG 1 2.958 1.262 -0.974 0.00 0.00 +0.072 A ATOM 7 C LIG 1 3.197 2.634 -0.898 0.00 0.00 +0.135 A ATOM 8 F LIG 1 2.259 3.481 -0.448 0.00 0.00 -0.205 F ATOM 9 C LIG 1 4.418 3.173 -1.299 0.00 0.00 +0.039 A ATOM 10 C LIG 1 5.426 2.337 -1.779 0.00 0.00 +0.007 A ATOM 11 C LIG 1 5.224 0.952 -1.851 0.00 0.00 -0.041 A ATOM 12 C LIG 1 3.979 0.427 -1.458 0.00 0.00 +0.020 A BRANCH 11 13 ATOM 13 C LIG 1 6.311 0.046 -2.387 0.00 0.00 +0.093 C BRANCH 13 14 ATOM 14 C LIG 1 6.636 -1.124 -1.468 0.00 0.00 +0.074 A ATOM 15 C LIG 1 7.473 -0.914 -0.258 0.00 0.00 +0.011 A ATOM 16 C LIG 1 7.712 -2.024 0.549 0.00 0.00 +0.050 A ATOM 17 C LIG 1 8.490 -1.911 1.708 0.00 0.00 +0.014 A ATOM 18 C LIG 1 9.034 -0.677 2.060 0.00 0.00 +0.001 A ATOM 19 C LIG 1 8.801 0.438 1.256 0.00 0.00 +0.001 A ATOM 20 C LIG 1 7.140 -3.326 0.170 0.00 0.00 +0.272 A ATOM 21 O LIG 1 7.323 -4.326 0.855 0.00 0.00 -0.266 OA ATOM 22 N LIG 1 6.403 -3.348 -0.988 0.00 0.00 -0.242 N ATOM 23 H LIG 1 5.992 -4.236 -1.261 0.00 0.00 +0.192 HD ATOM 24 C LIG 1 8.024 0.323 0.099 0.00 0.00 +0.010 A ATOM 25 N LIG 1 6.144 -2.284 -1.794 0.00 0.00 -0.175 NA ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C LIG 1 -1.507 0.648 -0.885 0.00 0.00 +0.129 C BRANCH 26 29 ATOM 27 C LIG 1 -2.299 -2.167 0.282 0.00 0.00 +0.041 C ATOM 28 C LIG 1 -3.181 -1.272 -0.584 0.00 0.00 +0.110 C ATOM 29 N LIG 1 -2.815 0.127 -0.506 0.00 0.00 -0.270 N ATOM 30 C LIG 1 -3.815 0.909 0.050 0.00 0.00 +0.316 C ATOM 31 O LIG 1 -3.682 2.114 0.216 0.00 0.00 -0.252 OA ATOM 32 N LIG 1 -4.899 0.105 0.342 0.00 0.00 -0.192 N ATOM 33 C LIG 1 -4.596 -1.204 0.014 0.00 0.00 +0.251 C ATOM 34 O LIG 1 -5.290 -2.204 0.167 0.00 0.00 -0.272 OA ATOM 35 C LIG 1 -3.270 -1.768 -2.026 0.00 0.00 +0.041 C BRANCH 32 36 ATOM 36 C LIG 1 -6.132 0.552 0.918 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -7.276 -0.273 0.954 0.00 0.00 +0.038 A ATOM 38 C LIG 1 -8.506 0.145 1.514 0.00 0.00 +0.087 A ATOM 39 C LIG 1 -8.566 1.425 2.074 0.00 0.00 +0.138 A ATOM 40 C LIG 1 -7.461 2.277 2.046 0.00 0.00 +0.035 A ATOM 41 C LIG 1 -6.263 1.839 1.468 0.00 0.00 +0.026 A BRANCH 38 42 ATOM 42 C LIG 1 -9.696 -0.779 1.487 0.00 0.00 +0.420 C ATOM 43 F LIG 1 -9.585 -1.753 0.539 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -10.859 -0.134 1.197 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -9.885 -1.431 2.661 0.00 0.00 -0.166 F ENDBRANCH 38 42 BRANCH 39 46 ATOM 46 N LIG 1 -9.777 1.913 2.720 0.00 0.00 +0.057 N ATOM 47 O LIG 1 -10.198 3.020 2.364 0.00 0.00 -0.126 OA ATOM 48 O LIG 1 -10.274 1.195 3.595 0.00 0.00 -0.126 OA ENDBRANCH 39 46 ENDBRANCH 32 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9