REMARK Name = BDB039287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.732 -0.147 0.036 0.00 0.00 +0.113 A ATOM 2 S LIG 1 1.349 -1.022 -0.476 0.00 0.00 -0.052 S ATOM 3 C LIG 1 0.328 -0.052 0.515 0.00 0.00 +0.093 A ATOM 4 C LIG 1 1.112 0.912 1.142 0.00 0.00 +0.090 A ATOM 5 N LIG 1 2.473 0.855 0.851 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 6.715 -0.925 -1.412 0.00 0.00 +0.158 A ATOM 7 C LIG 1 6.302 0.355 -1.034 0.00 0.00 +0.166 A ATOM 8 F LIG 1 7.154 1.389 -1.116 0.00 0.00 -0.202 F ATOM 9 C LIG 1 5.012 0.596 -0.565 0.00 0.00 +0.055 A ATOM 10 C LIG 1 4.081 -0.449 -0.468 0.00 0.00 +0.045 A ATOM 11 C LIG 1 4.508 -1.731 -0.838 0.00 0.00 +0.137 A ATOM 12 F LIG 1 3.690 -2.789 -0.734 0.00 0.00 -0.205 F ATOM 13 C LIG 1 5.804 -1.973 -1.307 0.00 0.00 +0.087 A BRANCH 6 15 ATOM 14 C LIG 1 8.462 -2.323 -2.233 0.00 0.00 +0.277 C ATOM 15 O LIG 1 8.005 -1.030 -1.855 0.00 0.00 -0.492 OA ENDBRANCH 6 15 ENDBRANCH 1 10 BRANCH 3 16 ATOM 16 N LIG 1 -1.027 -0.221 0.625 0.00 0.00 -0.321 N ATOM 17 C LIG 1 -1.843 -0.491 -0.582 0.00 0.00 +0.130 C ATOM 18 C LIG 1 -2.640 -1.839 -0.493 0.00 0.00 +0.064 C ATOM 19 C LIG 1 -3.607 -1.722 0.711 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -3.055 -0.882 1.871 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -1.533 -0.790 1.886 0.00 0.00 +0.106 C BRANCH 18 22 ATOM 22 N LIG 1 -1.712 -2.966 -0.214 0.00 0.00 -0.321 NA ATOM 23 H LIG 1 -0.866 -2.877 -0.776 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -2.141 -3.865 -0.441 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 -3.399 -2.056 -1.848 0.00 0.00 +0.202 C BRANCH 25 26 ATOM 26 C LIG 1 -4.273 -3.320 -1.904 0.00 0.00 +0.371 C ATOM 27 F LIG 1 -3.506 -4.433 -1.773 0.00 0.00 -0.206 F ATOM 28 F LIG 1 -5.187 -3.349 -0.906 0.00 0.00 -0.206 F ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 O LIG 1 -4.164 -0.885 -2.186 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 -4.583 -1.021 -3.054 0.00 0.00 +0.210 HD ENDBRANCH 25 29 ENDBRANCH 18 25 ENDBRANCH 3 16 BRANCH 4 31 ATOM 31 C LIG 1 0.645 2.009 2.046 0.00 0.00 +0.182 C BRANCH 31 32 ATOM 32 N LIG 1 -0.313 2.876 1.388 0.00 0.00 -0.309 N ATOM 33 C LIG 1 -1.575 3.163 1.829 0.00 0.00 +0.166 A ATOM 34 C LIG 1 -2.086 4.042 0.886 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -3.399 4.495 1.095 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -4.078 4.041 2.173 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 -3.445 3.196 3.016 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -1.159 4.297 -0.106 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 -2.193 2.703 2.930 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -0.102 3.590 0.236 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 -4.046 5.375 0.234 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -5.052 5.297 0.302 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -3.634 5.397 -0.692 0.00 0.00 +0.144 HD ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 10