REMARK Name = BDB036045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.425 -0.808 0.074 0.00 0.00 +0.102 C ATOM 2 C LIG 1 -0.369 0.584 -0.627 0.00 0.00 +0.064 C ATOM 3 C LIG 1 -1.670 1.321 -0.191 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -1.437 2.409 0.863 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -2.268 3.501 0.581 0.00 0.00 +0.032 A ATOM 6 C LIG 1 -2.344 4.590 1.430 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -1.523 4.601 2.557 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -0.667 3.528 2.837 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -1.570 5.949 3.628 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.075 3.296 -0.565 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -3.189 4.159 -1.093 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -0.628 2.415 1.992 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.325 2.240 -1.263 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -2.579 0.234 0.447 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -1.670 -0.834 0.893 0.00 0.00 -0.299 NA ATOM 16 H LIG 1 -1.392 -0.647 1.867 0.00 0.00 +0.123 HD ATOM 17 C LIG 1 -0.468 -2.062 -0.812 0.00 0.00 +0.038 C ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.005 0.566 -2.109 0.00 0.00 -0.004 A ATOM 19 C LIG 1 1.267 1.012 -2.512 0.00 0.00 +0.145 A ATOM 20 F LIG 1 2.135 1.434 -1.578 0.00 0.00 -0.204 F ATOM 21 C LIG 1 1.653 1.016 -3.853 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 3.216 1.568 -4.316 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.770 0.567 -4.830 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.493 0.112 -4.457 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.876 0.110 -3.111 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.017 -1.053 0.417 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.045 -1.019 -0.598 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 0.797 -0.940 1.051 0.00 0.00 +0.238 C ATOM 29 O LIG 1 0.631 -0.894 2.271 0.00 0.00 -0.273 OA BRANCH 26 31 ATOM 30 C LIG 1 4.390 -1.217 0.090 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.302 -1.163 0.989 0.00 0.00 +0.076 A ATOM 32 C LIG 1 3.538 -1.223 2.363 0.00 0.00 +0.028 A ATOM 33 C LIG 1 4.846 -1.321 2.851 0.00 0.00 +0.015 A ATOM 34 C LIG 1 5.926 -1.354 1.963 0.00 0.00 +0.040 A ATOM 35 C LIG 1 5.694 -1.313 0.582 0.00 0.00 +0.060 A BRANCH 34 36 ATOM 36 C LIG 1 7.333 -1.458 2.434 0.00 0.00 +0.242 C ATOM 37 O LIG 1 8.228 -1.848 1.694 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 7.606 -1.063 3.714 0.00 0.00 -0.325 N ATOM 39 H LIG 1 8.586 -1.029 3.966 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 6.971 -0.491 4.252 0.00 0.00 +0.145 HD ENDBRANCH 34 36 BRANCH 30 42 ATOM 41 C LIG 1 5.120 -1.181 -2.183 0.00 0.00 +0.277 C ATOM 42 O LIG 1 4.050 -1.175 -1.244 0.00 0.00 -0.493 OA ENDBRANCH 30 42 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 14 43 ATOM 43 C LIG 1 -3.717 -0.324 -0.439 0.00 0.00 +0.025 C BRANCH 43 44 ATOM 44 C LIG 1 -4.713 -1.354 0.185 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -4.069 -2.729 0.427 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -5.311 -0.836 1.502 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -5.866 -1.553 -0.825 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 14 43 TORSDOF 7