REMARK Name = BDB037322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.437 -2.157 -0.815 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.318 -1.167 -0.340 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.921 0.076 0.115 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.105 0.842 0.205 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -3.167 0.123 -0.184 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.505 0.424 0.359 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.334 -0.875 0.453 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.711 -1.157 -0.281 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.939 -1.893 -0.646 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.819 -2.477 -1.288 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.930 1.393 -0.740 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.558 2.596 -0.361 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.994 3.513 -1.320 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.812 3.231 -2.666 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.229 4.109 -3.587 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.207 2.049 -3.071 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.771 1.130 -2.114 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.641 -2.226 -0.175 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.247 -3.477 0.311 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.181 -4.508 0.433 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.515 -4.289 0.092 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.921 -3.034 -0.357 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.992 -2.001 -0.481 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.782 -0.666 0.405 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.287 -1.250 -0.256 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.449 0.029 1.384 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.875 0.550 2.334 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.928 0.118 1.248 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.566 0.047 0.003 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.967 0.139 -0.089 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.715 0.318 1.085 0.00 0.00 +0.012 A ATOM 32 C LIG 1 7.081 0.405 2.324 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.692 0.308 2.406 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.637 0.064 -1.439 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.307 1.115 -2.238 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.285 -1.056 -2.128 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.997 0.052 -1.375 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.410 -4.560 -1.537 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.803 -3.123 -1.861 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.274 2.275 0.613 0.00 0.00 +0.165 C BRANCH 40 41 ATOM 41 N LIG 1 -2.806 2.355 1.977 0.00 0.00 -0.297 N ATOM 42 C LIG 1 -4.166 2.234 2.294 0.00 0.00 +0.233 C ATOM 43 O LIG 1 -4.518 2.052 3.464 0.00 0.00 -0.274 OA ATOM 44 C LIG 1 -1.849 2.158 3.057 0.00 0.00 +0.132 C BRANCH 42 45 ATOM 45 C LIG 1 -5.197 2.444 1.174 0.00 0.00 +0.163 C ATOM 46 CL LIG 1 -6.736 1.624 1.589 0.00 0.00 -0.112 Cl ATOM 47 C LIG 1 -5.451 3.929 0.966 0.00 0.00 +0.034 C ENDBRANCH 42 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 9