REMARK Name = BDB008821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.974 -1.497 0.703 0.00 0.00 +0.145 A ATOM 2 N LIG 1 0.921 -1.061 -0.086 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.231 -1.664 0.369 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.211 -2.500 1.383 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.583 -3.319 2.087 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.863 -3.248 1.702 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.383 -2.458 0.734 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.583 -1.623 0.044 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.556 -2.392 1.575 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.446 -2.254 -1.357 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.555 -1.452 -0.454 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.217 -1.823 -0.266 0.00 0.00 +0.016 A ATOM 13 C LIG 1 3.363 -1.067 0.555 0.00 0.00 +0.036 A ATOM 14 C LIG 1 3.874 0.064 1.208 0.00 0.00 +0.052 A ATOM 15 CL LIG 1 2.912 1.027 2.274 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 5.203 0.448 1.010 0.00 0.00 +0.021 A ATOM 17 C LIG 1 6.036 -0.299 0.176 0.00 0.00 +0.005 A ENDBRANCH 1 13 BRANCH 6 18 ATOM 18 C LIG 1 -2.855 -4.123 2.422 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -4.060 -4.168 2.234 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -2.293 -4.917 3.362 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -3.046 -5.415 3.739 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.117 -0.786 -0.924 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.596 0.061 -1.097 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.570 -0.600 -0.978 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -3.948 -0.460 -2.458 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -3.985 0.680 -0.230 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -3.823 0.721 1.319 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.286 0.259 1.429 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -5.511 0.856 0.027 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 1.057 -0.225 -1.271 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 1.091 1.256 -0.973 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.253 1.861 -0.024 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.302 3.240 0.199 0.00 0.00 +0.013 A ATOM 34 C LIG 1 1.179 4.052 -0.532 0.00 0.00 +0.055 A ATOM 35 C LIG 1 2.014 3.453 -1.485 0.00 0.00 +0.013 A ATOM 36 C LIG 1 1.964 2.074 -1.708 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 1.256 5.537 -0.273 0.00 0.00 +0.417 C ATOM 38 F LIG 1 2.236 5.860 0.614 0.00 0.00 -0.166 F ATOM 39 F LIG 1 1.518 6.257 -1.399 0.00 0.00 -0.166 F ATOM 40 F LIG 1 0.103 6.053 0.236 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9