REMARK Name = BDB011061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.057 1.311 0.895 0.00 0.00 +0.154 A ATOM 2 N LIG 1 0.403 0.087 0.807 0.00 0.00 -0.321 N ATOM 3 C LIG 1 1.348 -0.870 0.472 0.00 0.00 +0.114 A ATOM 4 C LIG 1 2.508 -0.142 0.264 0.00 0.00 +0.183 A ATOM 5 N LIG 1 3.678 -0.663 -0.132 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 3.626 -1.984 -0.320 0.00 0.00 +0.220 A ATOM 7 N LIG 1 2.560 -2.790 -0.126 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 1.394 -2.251 0.297 0.00 0.00 +0.102 A ATOM 9 N LIG 1 2.326 1.173 0.544 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 4.865 -2.643 -0.780 0.00 0.00 +0.287 A ATOM 11 O LIG 1 5.938 -1.831 -0.964 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 6.921 -2.672 -1.379 0.00 0.00 +0.436 A ATOM 13 O LIG 1 8.063 -2.357 -1.660 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 6.368 -3.922 -1.413 0.00 0.00 -0.208 N ATOM 15 H LIG 1 6.849 -4.769 -1.684 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 5.064 -3.904 -1.033 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.318 -3.193 0.552 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.124 -3.483 1.850 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -1.157 -4.396 2.044 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -1.729 -4.739 3.624 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -1.716 -5.010 0.935 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -1.307 -4.777 -0.334 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.289 -3.895 -0.491 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 0.519 2.669 2.905 0.00 0.00 +0.061 C ATOM 25 C LIG 1 0.447 2.631 1.370 0.00 0.00 +0.196 C ATOM 26 F LIG 1 -0.900 2.651 1.099 0.00 0.00 -0.229 F BRANCH 25 27 ATOM 27 C LIG 1 1.112 3.807 0.675 0.00 0.00 +0.067 A ATOM 28 C LIG 1 2.144 4.567 1.230 0.00 0.00 +0.133 A ATOM 29 F LIG 1 2.603 4.311 2.462 0.00 0.00 -0.205 F ATOM 30 C LIG 1 2.738 5.622 0.532 0.00 0.00 +0.039 A ATOM 31 C LIG 1 2.311 5.938 -0.754 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.294 5.189 -1.336 0.00 0.00 +0.039 A ATOM 33 C LIG 1 0.713 4.138 -0.626 0.00 0.00 +0.133 A ATOM 34 F LIG 1 -0.253 3.431 -1.231 0.00 0.00 -0.205 F ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 -1.012 -0.167 1.040 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 -1.820 -0.478 -0.237 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -1.947 0.748 -1.159 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -3.102 0.579 -2.139 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -4.452 0.523 -1.403 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -5.480 -0.237 -2.242 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -4.328 -0.071 0.012 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.195 -1.087 0.114 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 6