REMARK Name = BDB017765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.410 -0.707 -2.264 0.00 0.00 +0.087 A ATOM 2 C LIG 1 0.948 -0.951 -2.435 0.00 0.00 -0.010 A ATOM 3 C LIG 1 1.211 -0.882 -3.843 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.016 -0.547 -4.475 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.093 -0.382 -5.862 0.00 0.00 +0.064 A ATOM 6 C LIG 1 1.066 -0.567 -6.613 0.00 0.00 +0.125 A ATOM 7 C LIG 1 2.279 -0.897 -6.022 0.00 0.00 +0.039 A ATOM 8 F LIG 1 1.008 -0.419 -7.946 0.00 0.00 -0.205 F ATOM 9 C LIG 1 2.366 -1.058 -4.636 0.00 0.00 +0.013 A ATOM 10 N LIG 1 -0.935 -0.406 -3.493 0.00 0.00 -0.351 N ATOM 11 H LIG 1 -1.876 -0.087 -3.676 0.00 0.00 +0.166 HD ENDROOT BRANCH 1 21 ATOM 12 N LIG 1 -2.195 -1.517 -0.687 0.00 0.00 -0.321 N ATOM 13 C LIG 1 -2.473 -1.298 0.649 0.00 0.00 +0.069 A ATOM 14 C LIG 1 -1.632 -0.241 1.000 0.00 0.00 +0.092 A ATOM 15 C LIG 1 -1.645 0.259 2.308 0.00 0.00 +0.068 A ATOM 16 C LIG 1 -2.515 -0.335 3.220 0.00 0.00 +0.126 A ATOM 17 C LIG 1 -3.355 -1.389 2.862 0.00 0.00 +0.040 A ATOM 18 F LIG 1 -2.543 0.114 4.484 0.00 0.00 -0.205 F ATOM 19 N LIG 1 -0.869 0.147 -0.070 0.00 0.00 -0.226 NA ATOM 20 C LIG 1 -3.356 -1.899 1.558 0.00 0.00 +0.031 A ATOM 21 C LIG 1 -1.167 -0.677 -1.052 0.00 0.00 +0.159 A BRANCH 12 22 ATOM 22 C LIG 1 -2.864 -2.513 -1.509 0.00 0.00 +0.146 C BRANCH 22 25 ATOM 23 C LIG 1 -4.143 0.249 -2.955 0.00 0.00 +0.236 C ATOM 24 N LIG 1 -4.290 -1.116 -3.032 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -4.299 -2.093 -1.939 0.00 0.00 +0.099 C ATOM 26 C LIG 1 -5.060 -3.268 -2.572 0.00 0.00 +0.063 C ATOM 27 C LIG 1 -4.560 -3.270 -4.010 0.00 0.00 +0.185 C ATOM 28 F LIG 1 -3.359 -3.911 -4.044 0.00 0.00 -0.244 F ATOM 29 C LIG 1 -4.353 -1.793 -4.329 0.00 0.00 +0.145 C ATOM 30 O LIG 1 -3.745 0.877 -3.946 0.00 0.00 -0.274 OA BRANCH 23 31 ATOM 31 C LIG 1 -4.523 0.992 -1.655 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 -3.803 2.263 -1.692 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -3.455 2.554 -2.600 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -3.311 2.869 -0.555 0.00 0.00 +0.230 C ATOM 35 O LIG 1 -3.607 2.497 0.579 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.358 4.050 -0.839 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -0.975 3.511 -1.203 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 -2.230 4.929 0.341 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -2.154 4.316 1.159 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -3.407 5.771 0.512 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 42 ATOM 41 C LIG 1 -6.565 1.734 -0.305 0.00 0.00 +0.006 C ATOM 42 C LIG 1 -6.047 1.182 -1.626 0.00 0.00 +0.028 C ENDBRANCH 31 42 ENDBRANCH 23 31 ENDBRANCH 22 25 ENDBRANCH 12 22 ENDBRANCH 1 21 BRANCH 2 43 ATOM 43 C LIG 1 1.964 -1.243 -1.362 0.00 0.00 +0.060 C BRANCH 43 44 ATOM 44 C LIG 1 2.423 -0.002 -0.563 0.00 0.00 +0.083 C ATOM 45 N LIG 1 3.474 -0.349 0.409 0.00 0.00 -0.294 N ATOM 46 C LIG 1 3.166 -0.941 1.618 0.00 0.00 +0.237 C ATOM 47 O LIG 1 2.011 -1.270 1.908 0.00 0.00 -0.274 OA ATOM 48 C LIG 1 4.749 0.258 0.039 0.00 0.00 +0.145 C ATOM 49 C LIG 1 4.541 0.781 -1.372 0.00 0.00 +0.185 C ATOM 50 F LIG 1 4.800 -0.215 -2.263 0.00 0.00 -0.244 F ATOM 51 C LIG 1 3.061 1.111 -1.408 0.00 0.00 +0.061 C BRANCH 46 52 ATOM 52 C LIG 1 4.312 -1.169 2.639 0.00 0.00 +0.164 C BRANCH 52 53 ATOM 53 C LIG 1 4.725 -2.667 2.784 0.00 0.00 -0.011 C ATOM 54 C LIG 1 3.578 -3.570 3.273 0.00 0.00 +0.013 C ATOM 55 C LIG 1 5.228 -3.211 1.431 0.00 0.00 +0.013 C ATOM 56 C LIG 1 5.891 -2.772 3.793 0.00 0.00 +0.013 C ENDBRANCH 52 53 BRANCH 52 57 ATOM 57 N LIG 1 3.808 -0.592 3.891 0.00 0.00 -0.302 N ATOM 58 H LIG 1 2.915 -0.966 4.189 0.00 0.00 +0.150 HD ATOM 59 C LIG 1 4.021 0.750 4.156 0.00 0.00 +0.230 C ATOM 60 O LIG 1 4.828 1.429 3.515 0.00 0.00 -0.274 OA BRANCH 59 61 ATOM 61 C LIG 1 3.167 1.321 5.314 0.00 0.00 +0.137 C ATOM 62 C LIG 1 1.729 1.509 4.839 0.00 0.00 +0.034 C BRANCH 61 63 ATOM 63 N LIG 1 3.690 2.636 5.754 0.00 0.00 -0.309 NA ATOM 64 H LIG 1 3.950 3.153 4.910 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 4.885 2.491 6.580 0.00 0.00 +0.101 C ENDBRANCH 61 63 ENDBRANCH 59 61 ENDBRANCH 52 57 ENDBRANCH 46 52 ENDBRANCH 43 44 ENDBRANCH 2 43 TORSDOF 15