REMARK Name = BDB038647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.277 0.778 1.861 0.00 0.00 +0.217 A ATOM 2 N LIG 1 -1.960 0.920 1.617 0.00 0.00 -0.198 NA ATOM 3 C LIG 1 -1.326 -0.067 0.942 0.00 0.00 +0.132 A ATOM 4 C LIG 1 -2.012 -1.182 0.472 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.389 -1.307 0.706 0.00 0.00 -0.009 A ATOM 6 C LIG 1 -4.024 -0.303 1.436 0.00 0.00 +0.075 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.054 0.108 0.735 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.950 -0.793 0.179 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.795 -1.930 -0.223 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.259 -0.127 0.168 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.466 -0.605 -0.308 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.589 0.229 -0.211 0.00 0.00 -0.021 A ATOM 13 C LIG 1 4.455 1.505 0.390 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.217 1.978 0.871 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.121 1.133 0.743 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.697 1.343 1.150 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.077 3.341 1.494 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.584 3.275 2.763 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.215 4.137 0.805 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.244 4.033 1.581 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.932 -0.272 -0.694 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 6.721 0.821 -1.161 0.00 0.00 -0.373 OA BRANCH 22 23 ATOM 23 C LIG 1 7.945 0.416 -1.770 0.00 0.00 +0.188 C BRANCH 23 24 ATOM 24 C LIG 1 9.007 0.012 -0.749 0.00 0.00 +0.184 C BRANCH 24 25 ATOM 25 O LIG 1 10.235 -0.312 -1.390 0.00 0.00 -0.393 OA ATOM 26 H LIG 1 10.085 -1.097 -1.945 0.00 0.00 +0.209 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 27 ATOM 27 C LIG 1 -4.147 -2.466 0.202 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -4.319 -2.735 -1.180 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -5.008 -3.890 -1.585 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -5.547 -4.751 -0.638 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -6.213 -5.841 -1.040 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -5.410 -4.495 0.717 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -4.711 -3.362 1.135 0.00 0.00 +0.012 A BRANCH 28 34 ATOM 34 C LIG 1 -3.792 -1.866 -2.231 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -4.197 -0.585 -2.516 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -5.245 0.185 -1.903 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -3.443 -0.168 -3.571 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -2.641 -1.134 -3.945 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -2.871 -2.206 -3.115 0.00 0.00 -0.129 NA ENDBRANCH 28 34 ENDBRANCH 5 27 BRANCH 1 40 ATOM 40 O LIG 1 -3.966 1.762 2.540 0.00 0.00 -0.477 OA BRANCH 40 42 ATOM 41 C LIG 1 -2.988 3.920 2.001 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -3.159 2.828 3.044 0.00 0.00 +0.227 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11