REMARK Name = BDB041658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.457 -0.264 1.777 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.078 -0.577 0.396 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.297 0.361 0.168 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.387 -0.088 -0.201 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.069 1.744 0.353 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.916 2.095 1.071 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.319 3.341 1.257 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.495 3.307 2.344 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.334 2.007 2.603 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.173 1.200 1.817 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.008 -1.937 1.520 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.177 -1.273 1.165 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.160 -0.974 2.123 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.916 -1.340 3.459 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.273 -1.971 3.826 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.233 -2.264 2.861 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.038 -2.270 0.472 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.107 -0.972 0.793 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.884 -1.133 0.198 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.523 -0.413 -0.410 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.634 -1.786 1.540 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.169 1.454 0.381 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.821 0.277 0.398 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.289 0.078 0.101 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.872 1.036 -0.862 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 8.351 0.952 -0.873 0.00 0.00 +0.113 C ATOM 27 C LIG 1 8.906 0.062 -1.998 0.00 0.00 +0.175 C ATOM 28 O LIG 1 8.537 0.515 -3.308 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 7.315 1.267 -3.318 0.00 0.00 +0.175 C ATOM 30 C LIG 1 6.336 0.808 -2.228 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -2.329 4.499 0.430 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -2.658 4.415 -0.930 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -2.630 5.562 -1.728 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.257 6.788 -1.181 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -1.898 6.871 0.164 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -1.922 5.729 0.967 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.509 -1.968 0.269 0.00 0.00 -0.297 N ATOM 38 H LIG 1 -4.441 -2.216 0.598 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.965 -2.817 -0.682 0.00 0.00 +0.282 C ATOM 40 O LIG 1 -1.970 -2.527 -1.341 0.00 0.00 -0.267 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.705 -4.123 -0.860 0.00 0.00 +0.216 A ATOM 42 N LIG 1 -3.207 -5.013 -1.739 0.00 0.00 -0.219 NA ATOM 43 C LIG 1 -3.900 -6.170 -1.892 0.00 0.00 +0.147 A ATOM 44 C LIG 1 -5.059 -6.424 -1.175 0.00 0.00 +0.052 A ATOM 45 C LIG 1 -5.477 -5.446 -0.300 0.00 0.00 +0.115 A ATOM 46 N LIG 1 -4.825 -4.287 -0.119 0.00 0.00 -0.232 NA BRANCH 43 47 ATOM 47 C LIG 1 -3.392 -7.227 -2.862 0.00 0.00 +0.434 C ATOM 48 F LIG 1 -4.355 -7.619 -3.747 0.00 0.00 -0.164 F ATOM 49 F LIG 1 -2.329 -6.839 -3.619 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -3.002 -8.368 -2.221 0.00 0.00 -0.164 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -5.224 2.636 0.193 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.127 2.627 1.421 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11