REMARK Name = BDB057280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.006 0.772 1.070 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.347 0.471 1.751 0.00 0.00 +0.238 C ATOM 3 N LIG 1 0.682 -0.837 2.031 0.00 0.00 -0.288 N ATOM 4 C LIG 1 1.942 -1.151 2.733 0.00 0.00 +0.162 C ATOM 5 C LIG 1 1.812 -2.634 3.091 0.00 0.00 +0.033 C ATOM 6 C LIG 1 0.309 -2.854 3.174 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.228 -1.975 2.056 0.00 0.00 +0.109 C ATOM 8 O LIG 1 1.127 1.396 2.011 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 3.197 -0.939 1.867 0.00 0.00 +0.234 C ATOM 10 N LIG 1 2.976 -1.010 0.512 0.00 0.00 -0.302 N ATOM 11 H LIG 1 2.014 -0.952 0.190 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 4.325 -0.855 2.348 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 4.013 -0.682 -0.463 0.00 0.00 +0.163 C BRANCH 13 14 ATOM 14 C LIG 1 3.283 -0.037 -1.657 0.00 0.00 +0.231 C ATOM 15 O LIG 1 2.059 -0.068 -1.787 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 4.057 0.596 -2.583 0.00 0.00 -0.328 N ATOM 17 H LIG 1 3.603 0.999 -3.391 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 5.070 0.579 -2.559 0.00 0.00 +0.145 HD ENDBRANCH 13 14 BRANCH 13 19 ATOM 19 C LIG 1 4.789 -1.943 -0.867 0.00 0.00 +0.067 C BRANCH 19 20 ATOM 20 C LIG 1 6.093 -1.660 -1.574 0.00 0.00 -0.045 A ATOM 21 C LIG 1 6.256 -1.981 -2.928 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.456 -1.696 -3.582 0.00 0.00 +0.000 A ATOM 23 C LIG 1 8.504 -1.094 -2.888 0.00 0.00 +0.000 A ATOM 24 C LIG 1 8.356 -0.782 -1.538 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.158 -1.065 -0.882 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 27 ATOM 26 C LIG 1 -2.326 2.904 0.772 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -1.192 2.232 1.152 0.00 0.00 -0.301 N ATOM 28 H LIG 1 -0.398 2.744 1.532 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -3.267 2.344 0.206 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -2.293 4.438 1.014 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -1.994 4.770 2.473 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -3.500 6.337 0.082 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -3.612 5.004 0.654 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -4.051 4.377 -0.026 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 1 27 BRANCH 1 35 ATOM 35 C LIG 1 -1.011 0.260 -0.382 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 N LIG 1 -2.367 0.066 -0.881 0.00 0.00 -0.309 N ATOM 37 H LIG 1 -2.923 0.922 -0.912 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -3.054 -1.101 -0.625 0.00 0.00 +0.244 C ATOM 39 O LIG 1 -2.536 -2.081 -0.099 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -4.504 -1.121 -0.973 0.00 0.00 +0.039 A ATOM 41 C LIG 1 -5.306 -2.114 -0.395 0.00 0.00 +0.042 A ATOM 42 C LIG 1 -6.667 -2.161 -0.702 0.00 0.00 +0.122 A ATOM 43 C LIG 1 -7.241 -1.250 -1.591 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -6.440 -0.271 -2.175 0.00 0.00 +0.003 A ATOM 45 C LIG 1 -5.076 -0.207 -1.871 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 S LIG 1 -7.668 -3.433 0.006 0.00 0.00 +0.147 S ATOM 47 F LIG 1 -6.687 -4.620 0.408 0.00 0.00 -0.056 F ATOM 48 O LIG 1 -8.511 -3.970 -1.042 0.00 0.00 -0.138 OA ATOM 49 O LIG 1 -8.204 -2.922 1.251 0.00 0.00 -0.138 OA ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 13