REMARK Name = BDB017753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.413 1.773 1.056 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -1.945 3.099 1.182 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -2.414 3.478 -0.074 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -3.045 4.706 -0.308 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -3.188 5.566 0.779 0.00 0.00 +0.125 A ATOM 6 C LIG 1 -2.733 5.228 2.047 0.00 0.00 +0.039 A ATOM 7 F LIG 1 -3.800 6.742 0.599 0.00 0.00 -0.205 F ATOM 8 N LIG 1 -2.167 2.433 -0.934 0.00 0.00 -0.351 N ATOM 9 H LIG 1 -2.512 2.376 -1.885 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -2.110 3.993 2.264 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -1.475 1.442 -0.289 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -1.083 0.242 -0.946 0.00 0.00 +0.159 A ATOM 13 N LIG 1 0.067 0.051 -1.684 0.00 0.00 -0.321 N ATOM 14 C LIG 1 0.037 -1.245 -2.161 0.00 0.00 +0.069 A ATOM 15 C LIG 1 -1.119 -1.790 -1.602 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -1.450 -3.130 -1.840 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -0.608 -3.873 -2.662 0.00 0.00 +0.126 A ATOM 18 C LIG 1 0.537 -3.326 -3.227 0.00 0.00 +0.040 A ATOM 19 F LIG 1 -0.907 -5.156 -2.912 0.00 0.00 -0.205 F ATOM 20 C LIG 1 0.887 -1.991 -2.987 0.00 0.00 +0.031 A ATOM 21 N LIG 1 -1.792 -0.859 -0.860 0.00 0.00 -0.226 NA BRANCH 13 22 ATOM 22 C LIG 1 1.109 1.038 -1.936 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 1.960 1.388 -0.693 0.00 0.00 +0.099 C ATOM 24 N LIG 1 3.425 1.272 -0.866 0.00 0.00 -0.292 N ATOM 25 C LIG 1 4.034 0.079 -1.202 0.00 0.00 +0.236 C ATOM 26 O LIG 1 3.374 -0.933 -1.457 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 4.116 2.361 -0.171 0.00 0.00 +0.145 C ATOM 28 C LIG 1 3.023 3.122 0.560 0.00 0.00 +0.185 C ATOM 29 F LIG 1 3.299 4.440 0.624 0.00 0.00 -0.244 F ATOM 30 C LIG 1 1.806 2.869 -0.307 0.00 0.00 +0.063 C BRANCH 25 31 ATOM 31 C LIG 1 5.574 0.073 -1.375 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 6.024 -1.294 -1.129 0.00 0.00 -0.303 N ATOM 33 H LIG 1 5.587 -1.998 -1.715 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 6.296 -1.687 0.175 0.00 0.00 +0.230 C ATOM 35 O LIG 1 6.332 -0.876 1.096 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 6.478 -3.217 0.324 0.00 0.00 +0.137 C ATOM 37 C LIG 1 5.120 -3.896 0.486 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 7.479 -3.590 1.348 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 7.691 -4.581 1.247 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 7.065 -3.353 2.724 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 5.917 0.531 -2.798 0.00 0.00 +0.028 C ATOM 42 C LIG 1 7.420 0.666 -3.014 0.00 0.00 +0.006 C ENDBRANCH 31 41 ENDBRANCH 25 31 ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 11 12 BRANCH 1 43 ATOM 43 C LIG 1 -0.897 0.914 2.166 0.00 0.00 +0.060 C BRANCH 43 46 ATOM 44 C LIG 1 -3.605 -1.199 1.795 0.00 0.00 +0.236 C ATOM 45 N LIG 1 -2.577 -0.917 2.672 0.00 0.00 -0.294 N ATOM 46 C LIG 1 -2.014 0.374 3.098 0.00 0.00 +0.083 C ATOM 47 C LIG 1 -1.426 0.032 4.477 0.00 0.00 +0.061 C ATOM 48 C LIG 1 -0.881 -1.375 4.274 0.00 0.00 +0.185 C ATOM 49 F LIG 1 0.319 -1.294 3.640 0.00 0.00 -0.244 F ATOM 50 C LIG 1 -1.909 -2.022 3.357 0.00 0.00 +0.145 C ATOM 51 O LIG 1 -3.918 -2.375 1.552 0.00 0.00 -0.274 OA BRANCH 44 52 ATOM 52 C LIG 1 -4.464 -0.052 1.211 0.00 0.00 +0.159 C BRANCH 52 53 ATOM 53 N LIG 1 -5.179 -0.615 0.063 0.00 0.00 -0.303 N ATOM 54 H LIG 1 -5.281 -1.623 0.096 0.00 0.00 +0.149 HD ATOM 55 C LIG 1 -5.238 0.006 -1.172 0.00 0.00 +0.230 C ATOM 56 O LIG 1 -4.825 1.149 -1.363 0.00 0.00 -0.274 OA BRANCH 55 57 ATOM 57 C LIG 1 -5.915 -0.878 -2.257 0.00 0.00 +0.137 C ATOM 58 C LIG 1 -5.043 -2.075 -2.634 0.00 0.00 +0.034 C BRANCH 57 59 ATOM 59 N LIG 1 -6.393 -0.093 -3.419 0.00 0.00 -0.309 NA ATOM 60 H LIG 1 -7.060 -0.657 -3.944 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 -5.339 0.337 -4.330 0.00 0.00 +0.101 C ENDBRANCH 57 59 ENDBRANCH 55 57 ENDBRANCH 52 53 BRANCH 52 63 ATOM 62 C LIG 1 -6.225 1.688 1.799 0.00 0.00 +0.006 C ATOM 63 C LIG 1 -5.461 0.457 2.262 0.00 0.00 +0.028 C ENDBRANCH 52 63 ENDBRANCH 44 52 ENDBRANCH 43 46 ENDBRANCH 1 43 TORSDOF 15