REMARK Name = BDB039958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.359 -1.042 -1.375 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.153 -0.505 -0.188 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.367 0.184 0.670 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.557 -0.927 -0.098 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.483 -0.650 0.890 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.776 -1.177 0.750 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.091 -1.958 -0.387 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.136 -2.228 -1.388 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.862 -1.696 -1.215 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.656 -1.801 -2.092 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.992 -0.013 -1.626 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.667 -0.189 -1.159 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.684 -0.894 -1.871 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.054 -1.456 -3.099 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.352 -1.314 -3.591 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.303 -0.603 -2.863 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.090 0.801 -0.772 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.609 2.117 -0.096 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.813 2.806 -0.527 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.992 1.799 -1.563 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.784 -0.159 0.211 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.004 -0.250 1.331 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 6.866 1.283 2.802 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.639 0.778 1.700 0.00 0.00 -0.318 N ATOM 25 C LIG 1 7.200 0.141 0.569 0.00 0.00 +0.168 A ATOM 26 N LIG 1 8.253 -0.192 -0.156 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 9.380 0.253 0.488 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 8.996 0.835 1.599 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -3.472 -3.055 -2.599 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -3.283 -2.368 -3.760 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -4.758 -3.495 -2.626 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.690 -4.165 -2.696 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.829 -0.887 1.802 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.275 0.506 1.746 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -6.340 0.753 2.747 0.00 0.00 +0.092 C ATOM 36 C LIG 1 -7.112 1.552 1.659 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -8.608 1.266 1.606 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -6.824 3.054 1.646 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -6.260 0.721 0.658 0.00 0.00 +0.092 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7