REMARK Name = BDB024417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.531 1.316 0.181 0.00 0.00 +0.171 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.220 2.715 -0.335 0.00 0.00 -0.019 A ATOM 3 C LIG 1 1.350 2.876 -1.425 0.00 0.00 +0.044 A ATOM 4 C LIG 1 1.071 4.144 -1.918 0.00 0.00 +0.124 A ATOM 5 F LIG 1 0.232 4.278 -2.954 0.00 0.00 -0.205 F ATOM 6 C LIG 1 1.645 5.275 -1.353 0.00 0.00 +0.038 A ATOM 7 C LIG 1 2.515 5.135 -0.275 0.00 0.00 +0.003 A ATOM 8 C LIG 1 2.804 3.863 0.229 0.00 0.00 +0.006 A ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 2.334 1.215 1.723 0.00 0.00 +0.240 C ATOM 10 N LIG 1 1.194 0.719 2.281 0.00 0.00 -0.269 N ATOM 11 H LIG 1 1.275 0.622 3.283 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 3.230 1.558 2.512 0.00 0.00 -0.273 OA BRANCH 10 13 ATOM 13 C LIG 1 -0.040 0.425 1.704 0.00 0.00 +0.125 A ATOM 14 N LIG 1 -0.296 0.736 0.423 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -1.538 0.467 -0.056 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -2.557 -0.117 0.686 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -2.268 -0.436 2.010 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -1.001 -0.156 2.527 0.00 0.00 +0.044 A BRANCH 16 19 ATOM 19 C LIG 1 -3.863 -0.352 0.112 0.00 0.00 +0.021 A ATOM 20 C LIG 1 -4.625 -1.483 0.318 0.00 0.00 +0.117 A ATOM 21 N LIG 1 -5.776 -1.308 -0.400 0.00 0.00 -0.262 N ATOM 22 N LIG 1 -5.812 -0.135 -1.064 0.00 0.00 -0.179 NA ATOM 23 C LIG 1 -4.645 0.439 -0.758 0.00 0.00 +0.143 A BRANCH 21 24 ATOM 24 C LIG 1 -6.880 -2.239 -0.516 0.00 0.00 +0.239 C BRANCH 24 25 ATOM 25 C LIG 1 -7.531 -2.499 0.824 0.00 0.00 +0.237 C ATOM 26 N LIG 1 -8.506 -1.614 1.288 0.00 0.00 -0.306 N ATOM 27 C LIG 1 -8.703 -0.278 0.742 0.00 0.00 +0.131 C ATOM 28 C LIG 1 -9.026 -1.828 2.630 0.00 0.00 +0.131 C ATOM 29 O LIG 1 -7.194 -3.496 1.471 0.00 0.00 -0.274 OA ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 16 19 ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 1 30 ATOM 30 N LIG 1 3.936 0.917 -0.103 0.00 0.00 -0.301 NA ATOM 31 H LIG 1 4.557 1.599 0.332 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 4.229 0.746 -1.526 0.00 0.00 +0.089 C BRANCH 32 34 ATOM 33 C LIG 1 6.772 0.979 -1.253 0.00 0.00 +0.014 C ATOM 34 C LIG 1 5.623 0.126 -1.808 0.00 0.00 +0.030 C BRANCH 34 35 ATOM 35 C LIG 1 5.716 -1.331 -1.371 0.00 0.00 -0.043 A ATOM 36 C LIG 1 5.834 -1.694 -0.021 0.00 0.00 +0.005 A ATOM 37 C LIG 1 5.899 -3.037 0.358 0.00 0.00 +0.019 A ATOM 38 C LIG 1 5.846 -4.042 -0.608 0.00 0.00 +0.052 A ATOM 39 C LIG 1 5.728 -3.696 -1.957 0.00 0.00 +0.019 A ATOM 40 C LIG 1 5.661 -2.351 -2.334 0.00 0.00 +0.005 A BRANCH 38 41 ATOM 41 C LIG 1 5.904 -5.419 -0.215 0.00 0.00 +0.099 C ATOM 42 N LIG 1 5.948 -6.532 0.118 0.00 0.00 -0.191 NA ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 11