REMARK Name = BDB054598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.681 -0.446 1.649 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -0.119 0.006 0.602 0.00 0.00 +0.092 A ATOM 3 C LIG 1 0.032 1.313 0.118 0.00 0.00 +0.137 A ATOM 4 C LIG 1 1.009 2.171 0.644 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.805 1.705 1.700 0.00 0.00 +0.011 A ATOM 6 C LIG 1 1.643 0.407 2.192 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.639 -1.693 2.205 0.00 0.00 -0.490 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.519 -2.487 1.916 0.00 0.00 +0.257 C BRANCH 8 9 ATOM 9 C LIG 1 -0.472 -3.757 2.768 0.00 0.00 +0.200 C BRANCH 9 11 ATOM 10 C LIG 1 -0.735 -4.578 4.966 0.00 0.00 +0.194 C ATOM 11 O LIG 1 -0.820 -3.438 4.120 0.00 0.00 -0.380 OA ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 O LIG 1 -0.703 1.728 -0.969 0.00 0.00 -0.436 OA BRANCH 12 13 ATOM 13 C LIG 1 -2.074 1.892 -0.784 0.00 0.00 +0.239 A ATOM 14 C LIG 1 -2.852 2.138 -1.912 0.00 0.00 +0.103 A ATOM 15 CL LIG 1 -2.193 2.221 -3.498 0.00 0.00 -0.078 Cl ATOM 16 C LIG 1 -4.226 2.307 -1.743 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -4.789 2.219 -0.463 0.00 0.00 +0.074 A ATOM 18 C LIG 1 -3.930 1.985 0.602 0.00 0.00 +0.127 A ATOM 19 N LIG 1 -2.593 1.822 0.471 0.00 0.00 -0.219 NA BRANCH 17 20 ATOM 20 C LIG 1 -6.260 2.384 -0.223 0.00 0.00 +0.419 C ATOM 21 F LIG 1 -6.716 1.637 0.825 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -7.013 2.016 -1.296 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -6.604 3.672 0.057 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 12 13 ENDBRANCH 3 12 BRANCH 4 24 ATOM 24 C LIG 1 1.252 3.554 0.081 0.00 0.00 +0.048 C BRANCH 24 25 ATOM 25 C LIG 1 2.536 3.639 -0.742 0.00 0.00 +0.102 C BRANCH 25 26 ATOM 26 C LIG 1 2.396 2.950 -2.080 0.00 0.00 +0.232 C ATOM 27 N LIG 1 2.593 1.560 -2.044 0.00 0.00 -0.185 N ATOM 28 H LIG 1 2.719 1.086 -1.155 0.00 0.00 +0.177 HD ATOM 29 O LIG 1 2.142 3.572 -3.102 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 S LIG 1 2.431 0.584 -3.382 0.00 0.00 +0.074 S ATOM 31 O LIG 1 3.627 0.696 -4.189 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 1.101 0.726 -3.931 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 2.491 -1.024 -2.604 0.00 0.00 +0.109 A ATOM 34 C LIG 1 1.301 -1.703 -2.320 0.00 0.00 +0.030 A ATOM 35 C LIG 1 1.356 -2.959 -1.707 0.00 0.00 +0.022 A ATOM 36 C LIG 1 2.593 -3.522 -1.388 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 2.655 -5.057 -0.615 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 3.780 -2.853 -1.692 0.00 0.00 +0.022 A ATOM 39 C LIG 1 3.735 -1.599 -2.310 0.00 0.00 +0.030 A ENDBRANCH 30 33 ENDBRANCH 27 30 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 12