REMARK Name = BDB023525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.908 0.427 0.448 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -2.056 -0.964 0.907 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -0.943 -1.739 0.654 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.758 -2.907 0.936 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.013 -0.902 -0.064 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.260 -1.249 -0.562 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.996 -0.284 -1.278 0.00 0.00 -0.013 A ATOM 8 C LIG 1 1.422 0.998 -1.442 0.00 0.00 +0.045 A ATOM 9 C LIG 1 0.158 1.306 -0.923 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.341 2.530 -1.127 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.549 0.356 -0.219 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -1.860 1.456 1.600 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.584 1.069 2.928 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.508 2.011 3.960 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.686 3.361 3.681 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.589 4.519 4.948 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.930 3.778 2.377 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.006 2.835 1.348 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -4.104 1.174 -0.295 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -2.826 0.650 -0.620 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 3.388 -0.632 -1.814 0.00 0.00 +0.093 C ATOM 22 C LIG 1 3.814 0.206 -3.026 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 4.381 -0.556 -0.651 0.00 0.00 +0.053 C ATOM 24 C LIG 1 4.742 0.816 -0.018 0.00 0.00 +0.092 C ATOM 25 N LIG 1 6.100 0.274 0.232 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 7.120 1.266 -0.086 0.00 0.00 +0.104 C ATOM 27 C LIG 1 5.909 -0.667 -0.904 0.00 0.00 +0.092 C ENDBRANCH 21 23 BRANCH 21 28 ATOM 28 O LIG 1 3.375 -1.989 -2.280 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 2.573 -2.107 -2.819 0.00 0.00 +0.211 HD ENDBRANCH 21 28 ENDBRANCH 7 21 BRANCH 2 30 ATOM 30 C LIG 1 -3.257 -1.516 1.517 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 -4.262 -2.089 0.537 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -5.512 -1.552 0.551 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -6.425 -2.071 -0.309 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -6.157 -3.109 -1.186 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -7.367 -3.707 -2.244 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -4.882 -3.657 -1.183 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -3.923 -3.146 -0.309 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 7