REMARK Name = BDB037785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.603 -2.171 0.990 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.472 -1.335 0.926 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.183 -0.436 -0.088 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.010 0.223 0.327 0.00 0.00 +0.083 A ATOM 5 N LIG 1 0.302 -0.101 1.594 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -2.001 -0.380 -1.329 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -3.387 -1.038 -1.163 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.408 -1.233 1.825 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.524 -2.121 -0.068 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.515 -2.866 -0.109 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.050 1.035 -1.895 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.910 1.212 -3.285 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.989 2.484 -3.856 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.216 3.588 -3.045 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.293 4.806 -3.596 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.366 3.446 -1.673 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.287 2.175 -1.101 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.154 -2.182 2.721 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.064 -3.553 2.462 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.666 -4.469 3.326 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.379 -4.019 4.437 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.505 -2.651 4.679 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.905 -1.732 3.817 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -4.562 -0.150 -1.080 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -5.009 0.096 -1.952 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.851 0.602 0.036 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -4.201 0.565 1.073 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -6.000 1.538 -0.087 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.954 2.745 0.621 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.005 3.671 0.525 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -8.116 3.353 -0.271 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -8.173 2.141 -0.962 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -7.118 1.232 -0.870 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -6.942 4.969 1.293 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -7.273 4.814 2.604 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -5.700 5.527 1.281 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.782 5.924 0.805 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -3.267 -4.317 2.145 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -3.088 -2.804 2.225 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 0.910 1.188 -0.408 0.00 0.00 +0.142 C BRANCH 40 41 ATOM 41 N LIG 1 2.206 0.605 -0.834 0.00 0.00 -0.296 NA ATOM 42 C LIG 1 2.035 -0.502 -1.772 0.00 0.00 +0.105 C BRANCH 41 43 ATOM 43 C LIG 1 3.054 0.246 0.308 0.00 0.00 +0.112 C BRANCH 43 44 ATOM 44 C LIG 1 4.498 0.152 -0.094 0.00 0.00 -0.005 C ATOM 45 C LIG 1 5.286 -0.894 0.211 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 6.716 -1.015 -0.143 0.00 0.00 +0.332 C ATOM 47 O LIG 1 7.385 -1.972 0.219 0.00 0.00 -0.246 OA BRANCH 46 48 ATOM 48 O LIG 1 7.132 0.036 -0.883 0.00 0.00 -0.456 OA BRANCH 48 49 ATOM 49 C LIG 1 8.510 0.130 -1.327 0.00 0.00 +0.106 C ATOM 50 C LIG 1 9.470 0.232 -0.137 0.00 0.00 +0.055 C ATOM 51 C LIG 1 8.875 -1.029 -2.261 0.00 0.00 +0.055 C ATOM 52 C LIG 1 8.574 1.441 -2.124 0.00 0.00 +0.055 C ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 13