REMARK Name = BDB026108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.237 -0.774 -0.051 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.369 0.613 -0.251 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.202 1.290 -0.410 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.075 0.752 -0.395 0.00 0.00 +0.038 A ATOM 5 C LIG 1 1.177 -0.607 -0.192 0.00 0.00 +0.134 A ATOM 6 F LIG 1 2.407 -1.200 -0.157 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.038 -1.353 -0.025 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.284 -3.064 0.898 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.797 -3.278 1.111 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -3.215 -4.195 0.249 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -2.982 -5.521 0.684 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.625 -3.721 -0.912 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.177 -4.489 -2.120 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.896 -2.240 -1.093 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.352 -1.593 0.098 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.083 -1.921 1.285 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.257 1.605 -0.672 0.00 0.00 +0.082 A ATOM 18 N LIG 1 3.470 1.237 -0.348 0.00 0.00 -0.234 NA ATOM 19 C LIG 1 4.483 2.012 -0.696 0.00 0.00 +0.163 A ATOM 20 S LIG 1 3.736 3.303 -1.508 0.00 0.00 -0.071 S ATOM 21 C LIG 1 2.119 2.786 -1.362 0.00 0.00 +0.075 A BRANCH 19 22 ATOM 22 C LIG 1 5.951 1.749 -0.444 0.00 0.00 +0.269 C ATOM 23 N LIG 1 6.350 0.694 0.332 0.00 0.00 -0.307 N ATOM 24 H LIG 1 7.650 0.953 0.046 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 6.666 2.583 -1.010 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 6.751 -0.365 1.111 0.00 0.00 +0.073 C ATOM 27 C LIG 1 7.627 0.048 2.306 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.034 0.361 1.922 0.00 0.00 +0.002 C ATOM 29 C LIG 1 9.704 -0.750 1.163 0.00 0.00 +0.000 C ATOM 30 C LIG 1 8.739 -1.916 1.111 0.00 0.00 +0.002 C ATOM 31 C LIG 1 7.427 -1.531 0.443 0.00 0.00 +0.022 C ENDBRANCH 23 26 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 32 ATOM 32 N LIG 1 -2.674 1.194 -0.194 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -3.354 0.579 0.278 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -3.013 2.455 -0.673 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -1.990 3.090 -1.224 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.193 3.240 -0.707 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -5.494 2.861 -0.780 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -6.545 3.794 -0.812 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -6.286 5.119 -0.770 0.00 0.00 +0.252 A ATOM 40 O LIG 1 -7.236 5.937 -0.797 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -5.004 5.522 -0.696 0.00 0.00 -0.318 N ATOM 42 C LIG 1 -4.797 6.957 -0.660 0.00 0.00 +0.152 C ATOM 43 C LIG 1 -4.003 4.648 -0.665 0.00 0.00 +0.102 A BRANCH 37 44 ATOM 44 C LIG 1 -5.934 1.460 -0.779 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -5.289 0.725 -1.794 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -7.276 1.342 -1.119 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -5.790 0.799 0.406 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 7