REMARK Name = BDB004225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.489 -0.962 1.697 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -0.426 -2.025 1.055 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -1.709 -1.449 0.447 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -2.393 -0.583 1.411 0.00 0.00 -0.328 N ATOM 5 C LIG 1 -1.579 0.389 2.155 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -0.143 0.431 1.636 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.772 -0.359 1.344 0.00 0.00 +0.065 A ATOM 8 C LIG 1 -4.493 0.257 2.390 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -3.869 0.646 3.515 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -5.872 0.477 2.334 0.00 0.00 +0.044 A ATOM 11 C LIG 1 -6.615 0.077 1.220 0.00 0.00 -0.036 A ATOM 12 C LIG 1 -5.927 -0.540 0.169 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.539 -0.751 0.234 0.00 0.00 +0.026 A BRANCH 11 14 ATOM 14 C LIG 1 -8.120 0.326 1.181 0.00 0.00 +0.063 C ATOM 15 C LIG 1 -8.529 1.578 0.360 0.00 0.00 +0.068 C ATOM 16 C LIG 1 -10.062 1.679 0.384 0.00 0.00 +0.238 C ATOM 17 O LIG 1 -10.752 0.526 -0.100 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -10.259 -0.687 0.293 0.00 0.00 +0.128 A ATOM 19 C LIG 1 -11.096 -1.776 0.041 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -10.700 -3.055 0.409 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -9.475 -3.265 1.028 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -8.635 -2.176 1.273 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -9.001 -0.874 0.880 0.00 0.00 +0.003 A BRANCH 15 24 ATOM 24 C LIG 1 -7.928 1.718 -1.039 0.00 0.00 -0.040 A ATOM 25 C LIG 1 -8.444 1.067 -2.169 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -7.848 1.222 -3.424 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.723 2.027 -3.570 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.192 2.678 -2.462 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.790 2.527 -1.209 0.00 0.00 +0.004 A ENDBRANCH 15 24 BRANCH 20 30 ATOM 30 O LIG 1 -11.553 -4.087 0.152 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 -11.148 -4.909 0.472 0.00 0.00 +0.292 HD ENDBRANCH 20 30 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 32 ATOM 32 C LIG 1 1.934 -1.009 1.156 0.00 0.00 +0.088 C BRANCH 32 36 ATOM 33 N LIG 1 4.882 -0.144 -0.925 0.00 0.00 -0.325 N ATOM 34 C LIG 1 4.044 0.878 -0.269 0.00 0.00 +0.120 C ATOM 35 C LIG 1 2.538 0.647 -0.558 0.00 0.00 +0.103 C ATOM 36 N LIG 1 2.025 -0.719 -0.284 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 2.918 -1.676 -0.982 0.00 0.00 +0.103 C ATOM 38 C LIG 1 4.427 -1.529 -0.666 0.00 0.00 +0.120 C BRANCH 33 43 ATOM 39 C LIG 1 9.135 0.389 -1.036 0.00 0.00 +0.031 A ATOM 40 C LIG 1 8.492 -0.557 -1.837 0.00 0.00 +0.063 A ATOM 41 C LIG 1 7.104 -0.721 -1.797 0.00 0.00 +0.146 A ATOM 42 F LIG 1 6.572 -1.614 -2.649 0.00 0.00 -0.203 F ATOM 43 C LIG 1 6.277 0.025 -0.936 0.00 0.00 +0.066 A ATOM 44 C LIG 1 6.937 0.958 -0.124 0.00 0.00 +0.028 A ATOM 45 C LIG 1 8.335 1.121 -0.158 0.00 0.00 +0.025 A BRANCH 39 46 ATOM 46 N LIG 1 10.533 0.452 -1.083 0.00 0.00 -0.333 N ATOM 47 H LIG 1 10.850 0.274 -2.041 0.00 0.00 +0.147 HD BRANCH 46 54 ATOM 48 O LIG 1 14.914 -0.091 0.647 0.00 0.00 -0.275 OA ATOM 49 C LIG 1 13.839 0.433 0.367 0.00 0.00 +0.219 C ATOM 50 N LIG 1 13.729 1.280 -0.706 0.00 0.00 -0.255 N ATOM 51 H LIG 1 14.570 1.395 -1.256 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 12.577 1.790 -1.252 0.00 0.00 +0.239 C ATOM 53 O LIG 1 12.598 2.313 -2.367 0.00 0.00 -0.273 OA ATOM 54 C LIG 1 11.267 1.574 -0.473 0.00 0.00 +0.158 C ATOM 55 C LIG 1 11.582 1.295 0.998 0.00 0.00 +0.041 C ATOM 56 C LIG 1 12.574 0.149 1.136 0.00 0.00 +0.098 C ENDBRANCH 46 54 ENDBRANCH 39 46 ENDBRANCH 33 43 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 9