REMARK Name = BDB041678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.300 0.151 0.276 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.566 -0.105 1.117 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.705 0.956 1.048 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.781 0.678 1.605 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.551 2.156 0.341 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.409 2.294 -0.454 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.011 3.341 -1.287 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.158 2.873 -2.246 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.712 1.723 -1.739 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.427 1.342 -0.590 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.181 -0.200 1.850 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.039 -0.415 1.063 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.073 0.441 1.142 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.019 1.522 2.041 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.118 1.752 2.815 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.215 0.899 2.716 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.377 -1.105 1.728 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.559 -1.134 0.613 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.325 -0.568 0.783 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.062 0.246 0.243 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.978 -2.084 1.263 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.894 -0.112 -1.593 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.419 -0.453 -0.402 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.851 -0.266 0.046 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.757 0.285 -0.981 0.00 0.00 -0.292 NA ATOM 26 C LIG 1 8.265 -0.797 -1.869 0.00 0.00 +0.121 C ATOM 27 C LIG 1 9.596 -0.772 -1.136 0.00 0.00 +0.097 C ATOM 28 O LIG 1 10.850 -0.816 -1.833 0.00 0.00 -0.371 OA ATOM 29 C LIG 1 11.244 -1.976 -1.054 0.00 0.00 +0.163 C ATOM 30 C LIG 1 9.922 -1.972 -0.276 0.00 0.00 +0.065 C ATOM 31 C LIG 1 9.118 0.476 -0.415 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -3.204 4.745 -1.165 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -3.464 5.330 0.083 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -3.612 6.714 0.188 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -3.487 7.519 -0.946 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.194 6.945 -2.181 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -3.036 5.562 -2.291 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -4.249 -1.375 0.774 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -5.257 -1.354 0.909 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.628 -2.596 0.920 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -2.438 -2.721 1.186 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.491 -3.801 0.759 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -4.089 -4.996 1.374 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -4.860 -6.164 1.246 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -6.039 -6.117 0.486 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -6.435 -4.933 -0.140 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -5.663 -3.778 -0.009 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -4.416 -7.437 1.928 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -4.429 -7.330 3.285 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -5.198 -8.512 1.631 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -3.147 -7.797 1.591 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.774 2.953 0.157 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.656 2.406 -0.962 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11