REMARK Name = BDB025701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.265 -0.897 -0.013 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.676 0.389 -0.012 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.714 0.532 0.055 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.561 -0.592 0.116 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.950 -1.856 0.114 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.701 -2.968 0.157 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.434 -2.016 0.051 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.746 -3.643 1.766 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.093 -2.995 0.538 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.114 -2.699 -0.504 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.567 -3.915 -1.184 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.638 -1.694 -1.494 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.446 -0.406 -1.288 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.113 -1.412 -1.454 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.674 -0.994 -0.105 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.320 -1.728 1.010 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.022 -0.437 0.179 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.725 0.496 -0.556 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.067 0.662 -0.517 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.775 -0.135 0.299 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.189 -1.077 1.055 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.845 -1.205 0.979 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.164 -0.004 0.335 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.644 1.327 -0.067 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.181 1.351 -0.077 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.727 0.941 1.186 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.306 -0.400 1.486 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.776 -0.508 1.574 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.581 1.468 -0.064 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.550 1.151 -0.046 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.313 2.815 -0.113 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.204 3.333 -0.176 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.505 3.705 -0.177 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -3.666 3.536 0.594 0.00 0.00 +0.056 A ATOM 35 CL LIG 1 -3.847 2.292 1.779 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 -4.737 4.425 0.447 0.00 0.00 +0.059 A ATOM 37 C LIG 1 -4.641 5.479 -0.453 0.00 0.00 +0.125 A ATOM 38 F LIG 1 -5.670 6.326 -0.586 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -3.493 5.674 -1.210 0.00 0.00 +0.039 A ATOM 40 C LIG 1 -2.423 4.790 -1.069 0.00 0.00 +0.017 A ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5