REMARK Name = BDB005501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.636 0.937 -0.582 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.657 0.469 0.312 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.526 0.600 -0.347 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.978 0.381 -0.141 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.509 1.010 -1.403 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.464 1.471 -2.255 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.542 2.018 -3.343 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.249 1.198 -1.533 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.074 1.422 -1.687 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.874 1.131 -1.689 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.911 1.065 -0.566 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.568 1.055 0.616 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.256 1.052 -0.946 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -7.282 0.979 0.084 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.654 1.244 -2.255 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.756 1.392 -3.233 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.253 1.637 -4.862 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.349 1.317 -2.938 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.344 -1.094 -0.046 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -1.983 -2.014 -1.047 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -2.338 -3.358 -0.936 0.00 0.00 +0.141 A ATOM 22 F LIG 1 -1.971 -4.201 -1.911 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.059 -3.819 0.160 0.00 0.00 +0.087 A ATOM 24 C LIG 1 -3.430 -2.918 1.161 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -3.075 -1.569 1.058 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 C LIG 1 -3.418 -5.200 0.261 0.00 0.00 +0.102 C ATOM 27 N LIG 1 -3.725 -6.313 0.379 0.00 0.00 -0.191 NA ENDBRANCH 23 26 ENDBRANCH 4 19 BRANCH 1 29 ATOM 28 C LIG 1 3.879 -0.077 -0.014 0.00 0.00 +0.230 A ATOM 29 C LIG 1 3.074 0.993 -0.339 0.00 0.00 +0.097 A ATOM 30 C LIG 1 3.761 2.175 -0.482 0.00 0.00 +0.131 A ATOM 31 N LIG 1 5.087 2.314 -0.263 0.00 0.00 -0.222 NA ATOM 32 C LIG 1 5.785 1.221 0.087 0.00 0.00 +0.220 A ATOM 33 N LIG 1 5.205 0.018 0.222 0.00 0.00 -0.179 NA BRANCH 32 34 ATOM 34 N LIG 1 7.159 1.334 0.294 0.00 0.00 -0.306 N ATOM 35 C LIG 1 7.631 2.689 0.528 0.00 0.00 +0.132 C ATOM 36 C LIG 1 7.744 0.281 1.106 0.00 0.00 +0.132 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 37 C LIG 1 4.219 -2.390 0.197 0.00 0.00 +0.279 C ATOM 38 O LIG 1 3.283 -1.321 0.097 0.00 0.00 -0.479 OA ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 2 39 ATOM 39 C LIG 1 0.875 0.076 1.702 0.00 0.00 +0.083 C ATOM 40 C LIG 1 0.097 0.954 2.685 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.604 -1.407 1.951 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7