REMARK Name = BDB022824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.214 -0.816 -0.127 0.00 0.00 +0.142 C ATOM 2 C LIG 1 -1.175 -1.948 0.259 0.00 0.00 +0.182 C ATOM 3 C LIG 1 -1.997 -1.357 1.413 0.00 0.00 +0.169 C ATOM 4 C LIG 1 -1.997 0.168 1.151 0.00 0.00 +0.123 C ATOM 5 C LIG 1 -1.126 0.404 -0.098 0.00 0.00 +0.071 C ATOM 6 F LIG 1 0.711 -0.665 0.864 0.00 0.00 -0.239 F ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.327 0.742 1.031 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.300 0.338 0.149 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -5.422 1.129 0.354 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -6.535 0.864 -0.456 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -6.454 -0.121 -1.371 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -5.305 -0.818 -1.460 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -5.100 2.038 1.398 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -4.176 -0.655 -0.748 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -3.804 1.782 1.794 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -7.725 1.572 -0.383 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -8.286 1.419 -1.213 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -7.638 2.527 -0.067 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 4 7 BRANCH 2 19 ATOM 19 O LIG 1 -0.500 -3.140 0.641 0.00 0.00 -0.386 OA ATOM 20 H LIG 1 -0.174 -2.959 1.548 0.00 0.00 +0.210 HD ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 O LIG 1 -1.346 -1.651 2.661 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -1.965 -1.413 3.374 0.00 0.00 +0.210 HD ENDBRANCH 3 21 BRANCH 1 23 ATOM 23 C LIG 1 0.511 -1.075 -1.448 0.00 0.00 +0.048 C BRANCH 23 24 ATOM 24 C LIG 1 1.370 0.089 -1.958 0.00 0.00 +0.038 C BRANCH 24 32 ATOM 25 C LIG 1 6.838 -0.904 0.586 0.00 0.00 +0.135 A ATOM 26 C LIG 1 6.973 0.269 1.330 0.00 0.00 +0.081 A ATOM 27 CL LIG 1 8.368 0.589 2.292 0.00 0.00 -0.080 Cl ATOM 28 C LIG 1 5.956 1.214 1.276 0.00 0.00 +0.036 A ATOM 29 C LIG 1 4.825 0.964 0.488 0.00 0.00 +0.037 A ATOM 30 C LIG 1 4.764 -0.248 -0.224 0.00 0.00 +0.076 A ATOM 31 C LIG 1 3.640 -0.500 -1.004 0.00 0.00 +0.032 A ATOM 32 C LIG 1 2.572 0.408 -1.105 0.00 0.00 -0.043 A ATOM 33 C LIG 1 2.650 1.610 -0.401 0.00 0.00 +0.042 A ATOM 34 C LIG 1 3.764 1.875 0.386 0.00 0.00 +0.133 A ATOM 35 F LIG 1 3.812 3.038 1.056 0.00 0.00 -0.205 F ATOM 36 N LIG 1 5.753 -1.160 -0.176 0.00 0.00 -0.231 NA BRANCH 25 37 ATOM 37 N LIG 1 7.791 -1.922 0.617 0.00 0.00 -0.342 N ATOM 38 H LIG 1 7.516 -2.631 -0.056 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 8.730 -1.569 0.469 0.00 0.00 +0.144 HD ENDBRANCH 25 37 ENDBRANCH 24 32 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 8