REMARK Name = BDB029211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.835 0.302 1.695 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.336 1.309 0.917 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.276 0.768 0.067 0.00 0.00 +0.091 A ATOM 4 C LIG 1 3.941 1.655 -0.866 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.512 2.984 -0.759 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.546 3.376 0.156 0.00 0.00 +0.204 A ATOM 7 C LIG 1 4.109 3.954 -1.652 0.00 0.00 +0.153 C ATOM 8 O LIG 1 4.797 1.278 -1.661 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.344 -0.629 0.327 0.00 0.00 +0.014 A ATOM 10 N LIG 1 1.929 2.599 0.998 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.438 -0.882 1.347 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.153 -1.673 -0.277 0.00 0.00 -0.012 A ATOM 13 C LIG 1 5.538 -1.507 -0.421 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.325 -2.521 -0.996 0.00 0.00 +0.081 A ATOM 15 C LIG 1 5.723 -3.701 -1.430 0.00 0.00 +0.164 A ATOM 16 C LIG 1 4.346 -3.854 -1.290 0.00 0.00 +0.166 A ATOM 17 F LIG 1 3.770 -4.993 -1.705 0.00 0.00 -0.202 F ATOM 18 C LIG 1 3.559 -2.860 -0.718 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 7.782 -2.300 -1.149 0.00 0.00 +0.245 C ATOM 20 O LIG 1 8.387 -2.537 -2.185 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 8.429 -1.801 -0.049 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.008 -1.810 0.870 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 9.438 -1.765 -0.109 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 6.456 -4.730 -1.952 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 5.833 -5.406 -2.278 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.840 0.470 2.738 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.920 1.573 1.473 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.155 2.206 1.224 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.570 0.437 2.184 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -1.296 -0.535 2.385 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -4.553 1.481 0.582 0.00 0.00 +0.124 A ATOM 32 N LIG 1 -4.650 2.523 -0.273 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -3.529 3.231 -0.536 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -2.290 2.955 0.016 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.947 3.948 -0.404 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -2.181 1.871 0.894 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -3.338 1.141 1.181 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 C LIG 1 -5.721 -1.892 -2.342 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -6.314 -1.359 -1.123 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 -5.431 -1.545 0.049 0.00 0.00 +0.106 C ATOM 41 C LIG 1 -5.875 -0.636 1.222 0.00 0.00 +0.091 C ATOM 42 N LIG 1 -5.719 0.768 0.898 0.00 0.00 -0.306 N ATOM 43 C LIG 1 -6.937 0.715 0.112 0.00 0.00 +0.091 C ATOM 44 C LIG 1 -7.395 -0.289 1.213 0.00 0.00 +0.047 C ATOM 45 C LIG 1 -6.693 0.065 -1.271 0.00 0.00 +0.106 C ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7