REMARK Name = BDB006661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.899 -1.069 -1.957 0.00 0.00 +0.069 A ATOM 2 C LIG 1 0.837 -0.551 -1.208 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -0.603 -0.224 -1.239 0.00 0.00 +0.146 C ATOM 4 N LIG 1 -0.797 0.369 0.131 0.00 0.00 -0.253 N ATOM 5 C LIG 1 0.423 0.361 0.875 0.00 0.00 +0.270 C ATOM 6 O LIG 1 0.652 0.764 2.003 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 1.375 -0.211 -0.005 0.00 0.00 +0.129 A ATOM 8 N LIG 1 2.680 -0.531 -0.030 0.00 0.00 -0.256 N ATOM 9 N LIG 1 3.041 -1.041 -1.238 0.00 0.00 -0.175 NA ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -2.008 0.904 0.575 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -2.188 1.400 1.818 0.00 0.00 +0.118 A ATOM 12 N LIG 1 -3.423 1.915 2.202 0.00 0.00 -0.282 N ATOM 13 C LIG 1 -4.530 1.960 1.375 0.00 0.00 +0.203 A ATOM 14 N LIG 1 -5.538 2.501 2.027 0.00 0.00 -0.126 NA ATOM 15 N LIG 1 -5.105 2.819 3.293 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 -4.379 1.444 0.057 0.00 0.00 +0.166 A ATOM 17 C LIG 1 -3.840 2.466 3.395 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -2.978 2.624 4.587 0.00 0.00 +0.088 C ATOM 19 C LIG 1 -3.176 0.950 -0.322 0.00 0.00 +0.074 A BRANCH 16 20 ATOM 20 O LIG 1 -5.525 1.517 -0.698 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -5.512 0.949 -1.999 0.00 0.00 +0.277 C ENDBRANCH 16 20 ENDBRANCH 4 10 BRANCH 3 22 ATOM 22 C LIG 1 -1.326 -1.534 -1.489 0.00 0.00 -0.022 A ATOM 23 C LIG 1 -1.502 -2.504 -0.485 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -2.174 -3.699 -0.755 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.676 -3.939 -2.031 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -3.502 -5.410 -2.364 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -2.511 -2.995 -3.041 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.839 -1.800 -2.772 0.00 0.00 +0.007 A ENDBRANCH 3 22 BRANCH 1 30 ATOM 29 C LIG 1 1.832 -3.115 -3.398 0.00 0.00 +0.010 C ATOM 30 C LIG 1 1.901 -1.596 -3.351 0.00 0.00 +0.054 C ENDBRANCH 1 30 BRANCH 8 31 ATOM 31 C LIG 1 3.662 -0.382 1.019 0.00 0.00 +0.172 C BRANCH 31 32 ATOM 32 C LIG 1 4.551 0.832 0.794 0.00 0.00 +0.183 C BRANCH 32 33 ATOM 33 O LIG 1 5.461 0.953 1.892 0.00 0.00 -0.369 OA BRANCH 33 34 ATOM 34 C LIG 1 6.348 2.072 1.728 0.00 0.00 +0.273 C BRANCH 34 35 ATOM 35 C LIG 1 7.321 2.217 2.894 0.00 0.00 +0.413 C ATOM 36 F LIG 1 8.134 3.282 2.693 0.00 0.00 -0.168 F ATOM 37 F LIG 1 6.676 2.418 4.064 0.00 0.00 -0.168 F ATOM 38 F LIG 1 8.110 1.129 3.029 0.00 0.00 -0.168 F ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 9