REMARK Name = BDB022325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.088 -4.481 0.758 0.00 0.00 +0.154 C ATOM 2 N LIG 1 -1.857 -3.325 0.331 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -1.221 -2.250 -0.333 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.991 -1.168 -0.750 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -1.412 -0.107 -1.468 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -0.037 -0.081 -1.734 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.728 -1.168 -1.306 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.442 -1.201 -0.424 0.00 0.00 +0.134 A ATOM 9 N LIG 1 -3.969 -2.230 0.156 0.00 0.00 -0.178 NA ATOM 10 C LIG 1 0.149 -2.239 -0.613 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -3.237 -3.323 0.537 0.00 0.00 +0.350 A ATOM 12 O LIG 1 -3.799 -4.282 1.064 0.00 0.00 -0.244 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 0.499 0.987 -2.479 0.00 0.00 -0.298 N ATOM 14 H LIG 1 -0.171 1.721 -2.684 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 1.820 1.505 -2.491 0.00 0.00 +0.147 A ATOM 16 C LIG 1 2.169 2.447 -3.447 0.00 0.00 +0.099 A ATOM 17 CL LIG 1 1.062 3.074 -4.604 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 3.469 2.884 -3.416 0.00 0.00 +0.137 A ATOM 19 N LIG 1 4.381 2.448 -2.525 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 3.985 1.532 -1.629 0.00 0.00 +0.220 A ATOM 21 N LIG 1 2.728 1.058 -1.597 0.00 0.00 -0.198 NA BRANCH 20 22 ATOM 22 N LIG 1 4.904 1.043 -0.703 0.00 0.00 -0.299 N ATOM 23 C LIG 1 4.309 0.425 0.484 0.00 0.00 +0.119 C ATOM 24 C LIG 1 5.331 0.158 1.589 0.00 0.00 +0.101 C ATOM 25 C LIG 1 6.651 -0.201 0.944 0.00 0.00 +0.257 C ATOM 26 F LIG 1 7.549 -0.571 1.896 0.00 0.00 -0.205 F ATOM 27 F LIG 1 6.471 -1.321 0.185 0.00 0.00 -0.205 F ATOM 28 C LIG 1 7.245 0.891 0.083 0.00 0.00 +0.095 C ATOM 29 C LIG 1 6.187 1.725 -0.631 0.00 0.00 +0.114 C BRANCH 24 30 ATOM 30 C LIG 1 5.404 1.335 2.566 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 O LIG 1 6.454 1.211 3.511 0.00 0.00 -0.394 OA ATOM 32 H LIG 1 6.529 0.281 3.789 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 20 22 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 8 33 ATOM 33 N LIG 1 -4.210 -0.089 -0.750 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -3.725 0.766 -0.483 0.00 0.00 +0.148 HD BRANCH 33 35 ATOM 35 C LIG 1 -5.633 0.074 -0.343 0.00 0.00 +0.087 C ATOM 36 C LIG 1 -6.505 -1.074 -0.880 0.00 0.00 +0.039 C ATOM 37 C LIG 1 -6.124 1.379 -1.009 0.00 0.00 +0.039 C BRANCH 35 38 ATOM 38 C LIG 1 -5.756 0.275 1.178 0.00 0.00 +0.152 A ATOM 39 N LIG 1 -4.739 0.926 1.800 0.00 0.00 -0.238 NA ATOM 40 C LIG 1 -4.871 1.116 3.126 0.00 0.00 +0.114 A ATOM 41 C LIG 1 -5.973 0.723 3.846 0.00 0.00 +0.039 A ATOM 42 C LIG 1 -6.968 0.114 3.120 0.00 0.00 +0.114 A ATOM 43 N LIG 1 -6.897 -0.103 1.795 0.00 0.00 -0.238 NA ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 8 33 TORSDOF 8