REMARK Name = BDB047401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.622 0.002 0.781 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.592 1.122 -0.046 0.00 0.00 +0.047 A ATOM 3 C LIG 1 -0.419 1.261 -1.006 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.420 0.293 -1.147 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.370 -0.838 -0.326 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.362 -0.976 0.633 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.443 0.462 -2.129 0.00 0.00 -0.264 N ATOM 8 C LIG 1 -3.829 -0.000 -1.881 0.00 0.00 +0.121 C ATOM 9 C LIG 1 -4.831 0.727 -2.837 0.00 0.00 +0.106 C ATOM 10 N LIG 1 -4.378 1.004 -4.208 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 -4.221 2.008 -4.308 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 -3.117 0.318 -4.503 0.00 0.00 +0.178 C ATOM 13 C LIG 1 -2.039 0.651 -3.469 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -0.911 0.984 -3.833 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 -4.349 0.227 -0.436 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 -5.706 -0.217 -0.331 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.238 0.010 0.974 0.00 0.00 +0.195 C BRANCH 17 18 ATOM 18 C LIG 1 -7.669 -0.457 1.010 0.00 0.00 -0.017 A ATOM 19 C LIG 1 -8.145 -1.222 2.084 0.00 0.00 +0.044 A ATOM 20 C LIG 1 -9.478 -1.627 2.120 0.00 0.00 +0.126 A ATOM 21 F LIG 1 -9.912 -2.360 3.153 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -10.363 -1.281 1.110 0.00 0.00 +0.076 A ATOM 23 C LIG 1 -9.897 -0.516 0.051 0.00 0.00 +0.126 A ATOM 24 F LIG 1 -10.738 -0.168 -0.931 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -8.568 -0.100 -0.007 0.00 0.00 +0.044 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 O LIG 1 1.543 -0.257 1.757 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 2.628 0.665 1.886 0.00 0.00 +0.231 C BRANCH 27 28 ATOM 28 C LIG 1 3.568 0.161 2.981 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 C LIG 1 4.274 -1.136 2.589 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 O LIG 1 5.078 -0.960 1.425 0.00 0.00 -0.375 OA BRANCH 30 31 ATOM 31 C LIG 1 6.395 -0.483 1.719 0.00 0.00 +0.198 C BRANCH 31 33 ATOM 32 C LIG 1 8.492 0.317 0.560 0.00 0.00 +0.125 A ATOM 33 C LIG 1 7.168 -0.155 0.459 0.00 0.00 +0.020 A ATOM 34 C LIG 1 6.593 -0.307 -0.815 0.00 0.00 +0.009 A ATOM 35 C LIG 1 7.316 0.004 -1.966 0.00 0.00 +0.001 A ATOM 36 C LIG 1 8.622 0.469 -1.859 0.00 0.00 +0.004 A ATOM 37 C LIG 1 9.209 0.626 -0.602 0.00 0.00 +0.046 A BRANCH 32 39 ATOM 38 C LIG 1 10.327 0.881 1.978 0.00 0.00 +0.277 C ATOM 39 O LIG 1 8.982 0.442 1.836 0.00 0.00 -0.495 OA ENDBRANCH 32 39 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13