REMARK Name = BDB009955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.847 0.368 0.924 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.754 1.207 1.129 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.656 1.947 2.293 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.469 2.712 2.309 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.089 2.478 1.167 0.00 0.00 +0.144 A ATOM 6 N LIG 1 1.561 1.930 3.284 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 2.593 1.112 3.000 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.363 1.573 0.406 0.00 0.00 -0.315 N ATOM 9 N LIG 1 2.775 0.354 1.899 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.327 3.153 0.769 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.391 4.551 0.843 0.00 0.00 +0.051 A ATOM 12 C LIG 1 -3.558 5.220 0.483 0.00 0.00 +0.142 A ATOM 13 F LIG 1 -3.579 6.559 0.552 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -4.679 4.513 0.057 0.00 0.00 +0.076 A ATOM 15 CL LIG 1 -6.122 5.335 -0.394 0.00 0.00 -0.081 Cl ATOM 16 C LIG 1 -4.636 3.121 -0.001 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -3.465 2.443 0.360 0.00 0.00 +0.013 A ENDBRANCH 5 10 BRANCH 1 18 ATOM 18 N LIG 1 1.994 -0.412 -0.220 0.00 0.00 -0.324 N ATOM 19 H LIG 1 1.119 -0.877 -0.441 0.00 0.00 +0.148 HD BRANCH 18 21 ATOM 20 C LIG 1 4.404 -0.661 -0.655 0.00 0.00 +0.028 C ATOM 21 C LIG 1 3.110 -1.363 -0.242 0.00 0.00 +0.072 C BRANCH 21 22 ATOM 22 C LIG 1 2.760 -2.425 -1.262 0.00 0.00 +0.009 C ATOM 23 C LIG 1 1.794 -3.532 -0.912 0.00 0.00 +0.005 C ATOM 24 C LIG 1 3.254 -3.841 -1.095 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 7 25 ATOM 25 C LIG 1 3.651 1.052 4.069 0.00 0.00 +0.375 C ATOM 26 O LIG 1 4.663 0.372 4.037 0.00 0.00 -0.242 OA BRANCH 25 27 ATOM 27 O LIG 1 3.337 1.869 5.114 0.00 0.00 -0.475 OA ATOM 28 H LIG 1 2.480 2.326 4.942 0.00 0.00 +0.296 HD ENDBRANCH 25 27 ENDBRANCH 7 25 BRANCH 8 29 ATOM 29 C LIG 1 -0.633 1.205 -0.979 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -1.177 -0.197 -1.163 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -1.124 -0.758 -2.450 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -1.601 -2.048 -2.693 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -2.145 -2.814 -1.655 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -2.220 -2.252 -0.373 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.744 -0.960 -0.130 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -2.672 -4.204 -1.923 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -1.934 -4.879 -2.848 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -3.947 -4.188 -2.397 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.691 -4.993 -0.814 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 9