REMARK Name = BDB005478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.619 -0.053 0.164 0.00 0.00 -0.320 N ATOM 2 C LIG 1 -0.524 -0.790 0.208 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -1.986 -0.626 0.369 0.00 0.00 +0.161 C ATOM 4 N LIG 1 -2.398 -2.071 0.410 0.00 0.00 -0.253 N ATOM 5 C LIG 1 -1.303 -2.956 0.190 0.00 0.00 +0.272 C ATOM 6 O LIG 1 -1.278 -4.174 0.127 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 -0.154 -2.091 0.085 0.00 0.00 +0.150 A ATOM 8 N LIG 1 1.180 -2.221 -0.089 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 1.658 -0.984 0.000 0.00 0.00 +0.149 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -3.740 -2.484 0.680 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.703 -1.569 1.138 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.020 -1.968 1.396 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -7.157 -0.802 1.958 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.397 -3.290 1.206 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.652 -3.692 1.449 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.468 -4.218 0.761 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.151 -3.816 0.502 0.00 0.00 +0.026 A ENDBRANCH 4 10 BRANCH 3 18 ATOM 18 C LIG 1 -2.630 0.126 -0.787 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.562 -0.354 -2.109 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.159 0.350 -3.158 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.833 1.540 -2.898 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.567 2.407 -4.189 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.917 2.031 -1.599 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.320 1.328 -0.548 0.00 0.00 +0.007 A ENDBRANCH 3 18 BRANCH 9 25 ATOM 25 C LIG 1 3.075 -0.667 -0.115 0.00 0.00 +0.097 A ATOM 26 C LIG 1 3.844 -0.102 0.889 0.00 0.00 +0.231 A ATOM 27 N LIG 1 5.151 0.203 0.757 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 5.711 -0.112 -0.420 0.00 0.00 +0.321 A ATOM 29 N LIG 1 5.077 -0.680 -1.454 0.00 0.00 -0.202 NA ATOM 30 C LIG 1 3.772 -0.965 -1.266 0.00 0.00 +0.133 A BRANCH 26 31 ATOM 31 O LIG 1 3.212 0.198 2.085 0.00 0.00 -0.479 OA ATOM 32 C LIG 1 4.107 0.601 3.116 0.00 0.00 +0.279 C ENDBRANCH 26 31 BRANCH 28 33 ATOM 33 O LIG 1 7.037 0.179 -0.651 0.00 0.00 -0.466 OA ATOM 34 C LIG 1 7.715 0.649 0.505 0.00 0.00 +0.280 C ENDBRANCH 28 33 ENDBRANCH 9 25 BRANCH 1 35 ATOM 35 C LIG 1 0.771 1.397 0.217 0.00 0.00 +0.112 C ATOM 36 C LIG 1 0.006 2.043 1.375 0.00 0.00 +0.033 C BRANCH 35 37 ATOM 37 C LIG 1 0.463 2.054 -1.138 0.00 0.00 +0.184 C BRANCH 37 39 ATOM 38 C LIG 1 2.228 3.587 -1.581 0.00 0.00 +0.194 C ATOM 39 O LIG 1 0.878 3.422 -1.162 0.00 0.00 -0.381 OA ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 8