REMARK Name = BDB041583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.943 -0.571 -0.733 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.076 -1.362 -0.206 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.055 -2.409 0.414 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.339 -0.689 -0.539 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.629 -1.081 -0.231 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.682 -0.258 -0.649 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.396 0.925 -1.373 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.076 1.309 -1.684 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.052 0.475 -1.246 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.429 0.611 -1.404 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.652 -0.244 -1.026 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -3.270 -0.017 -1.192 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -2.319 -0.851 -0.609 0.00 0.00 +0.130 A ATOM 14 N LIG 1 -2.697 -1.926 0.104 0.00 0.00 -0.217 NA ATOM 15 C LIG 1 -4.001 -2.193 0.250 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -4.992 -1.381 -0.281 0.00 0.00 +0.048 A BRANCH 11 17 ATOM 17 C LIG 1 -5.748 0.782 -1.595 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -7.053 0.177 -2.177 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -6.971 1.025 -3.345 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.581 1.312 -3.046 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -6.049 1.895 -0.567 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 -4.813 2.068 2.297 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -4.286 2.671 1.102 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -4.814 2.632 -0.163 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -4.003 3.285 -0.972 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 -2.931 3.733 -0.240 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -3.121 3.366 1.006 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 BRANCH 15 28 ATOM 28 N LIG 1 -4.290 -3.326 1.016 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -3.347 -3.634 1.281 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.973 -4.374 0.248 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -5.128 -5.627 1.107 0.00 0.00 +0.137 C BRANCH 31 32 ATOM 32 C LIG 1 -5.852 -6.665 0.367 0.00 0.00 +0.064 C ATOM 33 N LIG 1 -6.431 -7.476 -0.227 0.00 0.00 -0.197 NA ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 15 28 ENDBRANCH 1 13 BRANCH 8 34 ATOM 34 C LIG 1 1.788 2.587 -2.426 0.00 0.00 +0.418 C ATOM 35 F LIG 1 0.832 2.426 -3.383 0.00 0.00 -0.166 F ATOM 36 F LIG 1 2.873 3.102 -3.067 0.00 0.00 -0.166 F ATOM 37 F LIG 1 1.333 3.567 -1.602 0.00 0.00 -0.166 F ENDBRANCH 8 34 BRANCH 6 38 ATOM 38 C LIG 1 5.119 -0.640 -0.345 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 N LIG 1 5.854 0.426 0.342 0.00 0.00 -0.293 NA ATOM 40 C LIG 1 7.322 0.344 0.167 0.00 0.00 +0.088 C ATOM 41 C LIG 1 8.118 1.193 1.176 0.00 0.00 +0.135 C ATOM 42 O LIG 1 8.523 0.325 2.253 0.00 0.00 -0.375 OA ATOM 43 C LIG 1 8.381 -1.033 1.823 0.00 0.00 +0.162 C ATOM 44 C LIG 1 7.321 2.363 1.725 0.00 0.00 +0.034 C ATOM 45 C LIG 1 5.983 1.918 2.317 0.00 0.00 +0.018 C ATOM 46 C LIG 1 7.996 -1.009 0.361 0.00 0.00 +0.049 C ATOM 47 C LIG 1 5.441 0.608 1.734 0.00 0.00 +0.085 C ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 11