REMARK Name = BDB055445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.061 0.707 -1.685 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.654 0.175 -0.484 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.224 0.570 0.785 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -1.781 -0.006 1.935 0.00 0.00 +0.057 A ATOM 5 C LIG 1 -2.766 -0.998 1.792 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -3.205 -1.419 0.525 0.00 0.00 -0.016 A ATOM 7 C LIG 1 -2.628 -0.820 -0.606 0.00 0.00 +0.033 A BRANCH 6 8 ATOM 8 C LIG 1 -4.235 -2.462 0.387 0.00 0.00 -0.018 A ATOM 9 C LIG 1 -5.384 -2.244 -0.394 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -6.365 -3.231 -0.525 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -6.208 -4.453 0.124 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -7.415 -5.668 -0.035 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -5.079 -4.694 0.901 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.100 -3.704 1.030 0.00 0.00 +0.010 A ENDBRANCH 6 8 BRANCH 4 15 ATOM 15 C LIG 1 -1.293 0.397 3.304 0.00 0.00 +0.417 C ATOM 16 F LIG 1 -2.249 0.286 4.266 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -0.248 -0.369 3.721 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -0.860 1.687 3.355 0.00 0.00 -0.166 F ENDBRANCH 4 15 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 S LIG 1 0.190 -0.254 -2.387 0.00 0.00 +0.075 S ATOM 20 O LIG 1 0.620 0.381 -3.615 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -0.252 -1.635 -2.418 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 1.526 -0.163 -1.177 0.00 0.00 +0.112 A ATOM 23 C LIG 1 2.579 0.783 -1.225 0.00 0.00 -0.017 A ATOM 24 C LIG 1 2.705 1.773 -2.356 0.00 0.00 +0.046 C ATOM 25 C LIG 1 3.567 0.748 -0.197 0.00 0.00 -0.004 A ATOM 26 C LIG 1 4.692 1.758 -0.167 0.00 0.00 +0.048 C ATOM 27 C LIG 1 3.509 -0.251 0.796 0.00 0.00 +0.125 A ATOM 28 C LIG 1 2.464 -1.169 0.826 0.00 0.00 +0.048 A ATOM 29 C LIG 1 1.492 -1.140 -0.166 0.00 0.00 +0.032 A BRANCH 27 30 ATOM 30 O LIG 1 4.455 -0.254 1.790 0.00 0.00 -0.478 OA BRANCH 30 31 ATOM 31 C LIG 1 5.213 -1.468 1.871 0.00 0.00 +0.278 C ATOM 32 C LIG 1 5.825 -1.503 3.268 0.00 0.00 +0.064 C BRANCH 31 33 ATOM 33 C LIG 1 6.338 -1.554 0.838 0.00 0.00 +0.346 C ATOM 34 O LIG 1 6.746 -0.675 0.096 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 6.904 -2.782 0.793 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 7.586 -2.697 0.094 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 1 37 ATOM 37 C LIG 1 -0.905 2.181 -1.799 0.00 0.00 +0.131 C BRANCH 37 38 ATOM 38 C LIG 1 -2.263 2.886 -1.699 0.00 0.00 +0.020 C BRANCH 38 40 ATOM 39 C LIG 1 -3.463 5.099 -1.825 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -2.121 4.392 -1.927 0.00 0.00 -0.002 C ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 12