REMARK Name = BDB054593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.822 -0.804 -1.774 0.00 0.00 -0.004 A ATOM 2 C LIG 1 1.323 -0.877 -0.468 0.00 0.00 +0.137 A ATOM 3 C LIG 1 1.996 0.207 0.104 0.00 0.00 +0.092 A ATOM 4 C LIG 1 2.229 1.365 -0.639 0.00 0.00 +0.124 A ATOM 5 C LIG 1 1.760 1.438 -1.951 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.058 0.365 -2.512 0.00 0.00 +0.011 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.013 -1.925 -2.381 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 -1.484 -1.632 -2.380 0.00 0.00 +0.102 C BRANCH 8 11 ATOM 9 N LIG 1 -2.109 -0.521 -0.280 0.00 0.00 -0.190 N ATOM 10 H LIG 1 -1.696 0.326 -0.661 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 -2.075 -1.727 -0.993 0.00 0.00 +0.232 C ATOM 12 O LIG 1 -2.535 -2.771 -0.552 0.00 0.00 -0.274 OA BRANCH 9 13 ATOM 13 S LIG 1 -2.482 -0.380 1.326 0.00 0.00 +0.045 S ATOM 14 O LIG 1 -1.652 -1.292 2.078 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 -2.429 1.041 1.601 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.189 -0.910 1.443 0.00 0.00 +0.188 C BRANCH 16 17 ATOM 17 C LIG 1 -5.131 -0.367 0.373 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 -5.387 1.138 0.473 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 -6.734 3.076 -0.414 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -6.483 1.578 -0.499 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 21 ATOM 21 O LIG 1 1.069 -1.992 0.296 0.00 0.00 -0.436 OA BRANCH 21 22 ATOM 22 C LIG 1 2.145 -2.843 0.534 0.00 0.00 +0.239 A ATOM 23 C LIG 1 1.970 -3.868 1.460 0.00 0.00 +0.103 A ATOM 24 CL LIG 1 0.498 -4.113 2.316 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 3.035 -4.738 1.693 0.00 0.00 +0.039 A ATOM 26 C LIG 1 4.236 -4.573 0.992 0.00 0.00 +0.074 A ATOM 27 C LIG 1 4.313 -3.526 0.085 0.00 0.00 +0.127 A ATOM 28 N LIG 1 3.298 -2.669 -0.166 0.00 0.00 -0.219 NA BRANCH 26 29 ATOM 29 C LIG 1 5.423 -5.457 1.218 0.00 0.00 +0.419 C ATOM 30 F LIG 1 6.311 -4.917 2.095 0.00 0.00 -0.166 F ATOM 31 F LIG 1 6.124 -5.703 0.077 0.00 0.00 -0.166 F ATOM 32 F LIG 1 5.093 -6.678 1.721 0.00 0.00 -0.166 F ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 33 ATOM 33 O LIG 1 2.912 2.344 0.026 0.00 0.00 -0.490 OA BRANCH 33 34 ATOM 34 C LIG 1 3.290 3.504 -0.722 0.00 0.00 +0.257 C BRANCH 34 35 ATOM 35 C LIG 1 4.096 4.432 0.187 0.00 0.00 +0.200 C BRANCH 35 36 ATOM 36 O LIG 1 3.206 5.129 1.065 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 3.914 5.924 2.007 0.00 0.00 +0.194 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 15