REMARK Name = BDB014314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.274 -1.517 0.917 0.00 0.00 +0.053 A ATOM 2 N LIG 1 1.194 -1.110 0.141 0.00 0.00 -0.331 N ATOM 3 C LIG 1 0.027 -1.714 0.595 0.00 0.00 +0.109 A ATOM 4 C LIG 1 0.396 -2.523 1.664 0.00 0.00 +0.095 A ATOM 5 N LIG 1 -0.463 -3.301 2.347 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -1.719 -3.238 1.878 0.00 0.00 +0.241 A ATOM 7 N LIG 1 -2.167 -2.482 0.855 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.315 -1.674 0.194 0.00 0.00 +0.147 A ATOM 9 C LIG 1 1.781 -2.382 1.875 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.535 -2.217 -1.566 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.748 -1.459 -0.537 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.412 -1.796 -0.278 0.00 0.00 +0.014 A ATOM 13 C LIG 1 3.668 -1.117 0.702 0.00 0.00 +0.017 A ATOM 14 C LIG 1 4.296 -0.110 1.452 0.00 0.00 +0.050 A ATOM 15 CL LIG 1 3.477 0.754 2.705 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 5.632 0.221 1.206 0.00 0.00 +0.021 A ATOM 17 C LIG 1 6.354 -0.451 0.218 0.00 0.00 +0.005 A ENDBRANCH 1 13 BRANCH 6 18 ATOM 18 C LIG 1 -2.759 -4.085 2.564 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -3.950 -4.142 2.298 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -2.263 -4.839 3.573 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -3.044 -5.321 3.912 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -1.783 -0.863 -0.834 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.328 0.042 -0.832 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.237 -0.749 -1.015 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -3.475 -0.308 -2.461 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -3.846 0.219 0.017 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -3.541 1.739 -0.065 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -4.950 1.960 -0.640 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -5.351 0.580 -0.094 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 1.298 -0.254 -1.044 0.00 0.00 +0.157 C BRANCH 30 31 ATOM 31 C LIG 1 0.832 1.174 -0.847 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.572 1.947 -1.991 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.140 3.271 -1.882 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -0.031 3.863 -0.624 0.00 0.00 +0.055 A ATOM 35 C LIG 1 0.231 3.097 0.520 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.663 1.772 0.409 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -0.528 5.282 -0.502 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -0.145 6.072 -1.544 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -0.089 5.912 0.623 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.888 5.349 -0.463 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9