REMARK Name = BDB041085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.768 1.678 0.310 0.00 0.00 -0.326 N ATOM 2 H LIG 1 -0.380 2.579 0.584 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.852 2.875 0.530 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -2.102 1.873 -0.099 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.650 1.017 -0.985 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.964 1.153 -1.241 0.00 0.00 +0.169 A ATOM 7 N LIG 1 -4.760 2.110 -0.724 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -4.177 2.947 0.156 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.579 0.159 -2.102 0.00 0.00 +0.102 A ATOM 10 C LIG 1 -4.399 0.141 -3.484 0.00 0.00 +0.062 A ATOM 11 N LIG 1 -4.989 -0.810 -4.261 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -5.749 -1.727 -3.649 0.00 0.00 +0.225 A ATOM 13 N LIG 1 -5.992 -1.795 -2.339 0.00 0.00 -0.201 NA ATOM 14 C LIG 1 -5.393 -0.845 -1.591 0.00 0.00 +0.229 A BRANCH 10 15 ATOM 15 C LIG 1 -3.573 1.201 -4.198 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -2.062 1.107 -4.205 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -2.827 0.863 -5.475 0.00 0.00 +0.010 C ENDBRANCH 10 15 BRANCH 14 18 ATOM 18 O LIG 1 -5.587 -0.873 -0.216 0.00 0.00 -0.479 OA ATOM 19 C LIG 1 -6.441 -1.926 0.229 0.00 0.00 +0.279 C ENDBRANCH 14 18 ENDBRANCH 6 9 BRANCH 3 21 ATOM 20 C LIG 1 -3.018 4.633 2.124 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -2.205 3.706 1.405 0.00 0.00 -0.490 OA ENDBRANCH 3 21 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 0.093 0.941 -0.610 0.00 0.00 +0.110 C BRANCH 22 23 ATOM 23 C LIG 1 1.321 0.347 0.122 0.00 0.00 -0.014 C ATOM 24 C LIG 1 0.905 -0.891 0.955 0.00 0.00 +0.009 C ATOM 25 C LIG 1 2.113 -1.507 1.672 0.00 0.00 +0.013 C ATOM 26 C LIG 1 3.426 -0.780 1.290 0.00 0.00 +0.013 C ATOM 27 C LIG 1 3.565 -0.797 -0.253 0.00 0.00 +0.013 C ATOM 28 C LIG 1 3.268 0.712 1.702 0.00 0.00 +0.013 C ATOM 29 C LIG 1 2.363 -0.117 -0.922 0.00 0.00 +0.009 C ATOM 30 C LIG 1 2.018 1.344 1.074 0.00 0.00 +0.009 C BRANCH 26 31 ATOM 31 C LIG 1 4.620 -1.443 1.980 0.00 0.00 +0.047 A ATOM 32 N LIG 1 5.261 -0.733 2.942 0.00 0.00 -0.259 NA ATOM 33 C LIG 1 6.290 -1.321 3.594 0.00 0.00 +0.123 A ATOM 34 C LIG 1 6.737 -2.612 3.342 0.00 0.00 +0.073 A ATOM 35 C LIG 1 6.079 -3.336 2.347 0.00 0.00 +0.015 A ATOM 36 C LIG 1 5.011 -2.751 1.664 0.00 0.00 +0.024 A BRANCH 34 37 ATOM 37 C LIG 1 7.883 -3.162 4.128 0.00 0.00 +0.419 C ATOM 38 F LIG 1 9.078 -2.621 3.757 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.761 -2.920 5.463 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.030 -4.509 4.008 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 26 31 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9