REMARK Name = BDB054061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.227 -0.352 0.046 0.00 0.00 -0.241 N ATOM 2 C LIG 1 1.307 -1.426 -0.022 0.00 0.00 +0.077 A ATOM 3 C LIG 1 0.062 -0.952 0.405 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -1.048 -1.773 0.495 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -0.917 -3.118 0.113 0.00 0.00 +0.057 A ATOM 6 C LIG 1 0.342 -3.599 -0.312 0.00 0.00 +0.014 A ATOM 7 N LIG 1 0.192 0.412 0.698 0.00 0.00 -0.287 N ATOM 8 C LIG 1 1.460 -2.757 -0.375 0.00 0.00 +0.029 A ATOM 9 C LIG 1 1.540 0.800 0.498 0.00 0.00 +0.336 A ATOM 10 O LIG 1 1.958 1.932 0.683 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 7.223 1.664 -0.069 0.00 0.00 +0.124 A ATOM 12 C LIG 1 7.023 0.474 -0.767 0.00 0.00 +0.095 A ATOM 13 C LIG 1 5.734 -0.063 -0.727 0.00 0.00 +0.173 A ATOM 14 C LIG 1 4.645 0.489 -0.071 0.00 0.00 +0.066 A ATOM 15 C LIG 1 3.566 -0.429 -0.339 0.00 0.00 +0.192 A ATOM 16 N LIG 1 4.037 -1.460 -1.066 0.00 0.00 -0.059 NA ATOM 17 C LIG 1 4.882 1.679 0.647 0.00 0.00 +0.019 A ATOM 18 O LIG 1 5.360 -1.219 -1.319 0.00 0.00 -0.352 OA ATOM 19 C LIG 1 6.166 2.251 0.631 0.00 0.00 +0.046 A BRANCH 11 21 ATOM 20 C LIG 1 9.512 1.814 -0.703 0.00 0.00 +0.277 C ATOM 21 O LIG 1 8.408 2.346 0.018 0.00 0.00 -0.495 OA ENDBRANCH 11 21 ENDBRANCH 1 15 BRANCH 5 22 ATOM 22 C LIG 1 -2.113 -4.039 0.185 0.00 0.00 +0.417 C ATOM 23 F LIG 1 -2.392 -4.426 1.458 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -1.952 -5.187 -0.530 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -3.248 -3.460 -0.296 0.00 0.00 -0.166 F ENDBRANCH 5 22 BRANCH 7 26 ATOM 26 C LIG 1 -0.839 1.313 1.155 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 C LIG 1 -2.039 1.429 0.238 0.00 0.00 -0.009 A ATOM 28 C LIG 1 -1.968 1.949 -1.060 0.00 0.00 +0.046 A ATOM 29 CL LIG 1 -0.501 2.559 -1.732 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 -3.110 2.003 -1.863 0.00 0.00 +0.021 A ATOM 31 C LIG 1 -4.337 1.536 -1.388 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -4.450 1.015 -0.092 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -3.296 0.999 0.714 0.00 0.00 +0.014 A BRANCH 32 34 ATOM 34 C LIG 1 -5.778 0.488 0.444 0.00 0.00 +0.214 C ATOM 35 C LIG 1 -5.690 -0.958 0.965 0.00 0.00 +0.290 C ATOM 36 O LIG 1 -4.986 -1.332 1.894 0.00 0.00 -0.269 OA ATOM 37 N LIG 1 -6.530 -1.766 0.245 0.00 0.00 -0.107 NA ATOM 38 C LIG 1 -7.059 -0.966 -0.596 0.00 0.00 +0.381 C ATOM 39 O LIG 1 -6.746 0.340 -0.609 0.00 0.00 -0.431 OA ATOM 40 C LIG 1 -6.371 1.405 1.511 0.00 0.00 +0.071 C BRANCH 38 41 ATOM 41 O LIG 1 -7.950 -1.326 -1.515 0.00 0.00 -0.467 OA ATOM 42 H LIG 1 -8.103 -2.282 -1.430 0.00 0.00 +0.297 HD ENDBRANCH 38 41 ENDBRANCH 32 34 ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 7