REMARK Name = BDB017771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.872 0.469 0.013 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.963 -0.046 1.347 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.763 -1.427 1.274 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.795 -2.261 2.398 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -1.042 -1.655 3.629 0.00 0.00 +0.125 A ATOM 6 C LIG 1 -1.262 -0.288 3.744 0.00 0.00 +0.039 A ATOM 7 F LIG 1 -1.090 -2.417 4.731 0.00 0.00 -0.205 F ATOM 8 N LIG 1 -0.606 -1.745 -0.055 0.00 0.00 -0.351 N ATOM 9 H LIG 1 -0.560 -2.687 -0.425 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -1.230 0.529 2.608 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -0.576 -0.605 -0.814 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -0.390 -0.646 -2.226 0.00 0.00 +0.159 A ATOM 13 N LIG 1 0.701 -0.162 -2.911 0.00 0.00 -0.321 N ATOM 14 C LIG 1 0.432 -0.261 -4.260 0.00 0.00 +0.069 A ATOM 15 C LIG 1 -0.806 -0.904 -4.308 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -1.383 -1.208 -5.547 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -0.688 -0.843 -6.698 0.00 0.00 +0.126 A ATOM 18 C LIG 1 0.543 -0.193 -6.641 0.00 0.00 +0.040 A ATOM 19 F LIG 1 -1.221 -1.117 -7.896 0.00 0.00 -0.205 F ATOM 20 C LIG 1 1.139 0.113 -5.412 0.00 0.00 +0.031 A ATOM 21 N LIG 1 -1.287 -1.141 -3.049 0.00 0.00 -0.226 NA BRANCH 13 22 ATOM 22 C LIG 1 1.929 0.343 -2.331 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 3.109 -0.653 -2.259 0.00 0.00 +0.099 C ATOM 24 N LIG 1 3.634 -0.886 -0.902 0.00 0.00 -0.292 N ATOM 25 C LIG 1 4.057 0.157 -0.092 0.00 0.00 +0.237 C ATOM 26 O LIG 1 3.954 1.332 -0.457 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 4.062 -2.278 -0.745 0.00 0.00 +0.145 C ATOM 28 C LIG 1 3.944 -2.890 -2.134 0.00 0.00 +0.185 C ATOM 29 F LIG 1 3.579 -4.190 -2.060 0.00 0.00 -0.244 F ATOM 30 C LIG 1 2.840 -2.071 -2.778 0.00 0.00 +0.063 C BRANCH 25 31 ATOM 31 C LIG 1 4.569 -0.198 1.328 0.00 0.00 +0.162 C BRANCH 31 32 ATOM 32 N LIG 1 5.389 0.903 1.827 0.00 0.00 -0.302 N ATOM 33 H LIG 1 4.928 1.804 1.885 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 6.736 0.966 1.487 0.00 0.00 +0.230 C ATOM 35 O LIG 1 7.286 0.103 0.808 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 7.426 2.262 1.985 0.00 0.00 +0.137 C ATOM 37 C LIG 1 8.918 2.232 1.665 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 7.201 2.384 3.447 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 6.269 2.041 3.673 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 7.329 3.756 3.912 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 3.387 -0.525 2.270 0.00 0.00 +0.012 C ATOM 42 C LIG 1 3.882 -1.210 3.550 0.00 0.00 +0.009 C ATOM 43 C LIG 1 2.544 0.697 2.640 0.00 0.00 +0.009 C ENDBRANCH 31 41 ENDBRANCH 25 31 ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 11 12 BRANCH 1 44 ATOM 44 C LIG 1 -1.092 1.889 -0.421 0.00 0.00 +0.060 C BRANCH 44 47 ATOM 45 C LIG 1 -4.376 1.537 0.343 0.00 0.00 +0.236 C ATOM 46 N LIG 1 -3.553 2.396 -0.348 0.00 0.00 -0.294 N ATOM 47 C LIG 1 -2.408 2.096 -1.219 0.00 0.00 +0.083 C ATOM 48 C LIG 1 -2.331 3.357 -2.093 0.00 0.00 +0.061 C ATOM 49 C LIG 1 -2.695 4.473 -1.124 0.00 0.00 +0.185 C ATOM 50 F LIG 1 -1.591 4.792 -0.395 0.00 0.00 -0.244 F ATOM 51 C LIG 1 -3.743 3.839 -0.218 0.00 0.00 +0.145 C ATOM 52 O LIG 1 -5.171 1.984 1.182 0.00 0.00 -0.274 OA BRANCH 45 53 ATOM 53 C LIG 1 -4.382 0.033 -0.005 0.00 0.00 +0.159 C BRANCH 53 54 ATOM 54 N LIG 1 -4.612 -0.660 1.257 0.00 0.00 -0.303 N ATOM 55 H LIG 1 -5.232 -0.214 1.935 0.00 0.00 +0.149 HD ATOM 56 C LIG 1 -4.398 -2.009 1.438 0.00 0.00 +0.230 C ATOM 57 O LIG 1 -3.879 -2.736 0.594 0.00 0.00 -0.274 OA BRANCH 56 58 ATOM 58 C LIG 1 -4.833 -2.493 2.840 0.00 0.00 +0.137 C ATOM 59 C LIG 1 -4.785 -4.012 2.965 0.00 0.00 +0.034 C BRANCH 58 60 ATOM 60 N LIG 1 -6.138 -1.893 3.227 0.00 0.00 -0.309 NA ATOM 61 H LIG 1 -6.315 -2.119 4.205 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 -7.258 -2.372 2.422 0.00 0.00 +0.101 C ENDBRANCH 58 60 ENDBRANCH 56 58 ENDBRANCH 53 54 BRANCH 53 63 ATOM 63 C LIG 1 -5.517 -0.281 -0.997 0.00 0.00 +0.031 C BRANCH 63 65 ATOM 64 C LIG 1 -6.298 -0.291 -3.390 0.00 0.00 +0.004 C ATOM 65 C LIG 1 -5.184 0.108 -2.437 0.00 0.00 -0.001 C ENDBRANCH 63 65 ENDBRANCH 53 63 ENDBRANCH 45 53 ENDBRANCH 44 47 ENDBRANCH 1 44 TORSDOF 16