REMARK Name = BDB023532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.124 0.545 -0.777 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -1.577 0.234 0.590 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -0.588 -0.321 1.375 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.651 -0.658 2.541 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.596 -0.475 0.536 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.826 -1.020 0.875 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.814 -1.119 -0.121 0.00 0.00 -0.007 A ATOM 8 C LIG 1 2.502 -0.639 -1.418 0.00 0.00 +0.045 A ATOM 9 C LIG 1 1.248 -0.097 -1.716 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.002 0.320 -2.963 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.288 -0.003 -0.732 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -1.079 2.060 -1.081 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.087 3.023 -0.050 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.011 4.392 -0.333 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.905 4.824 -1.650 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.809 6.505 -1.996 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.863 3.898 -2.686 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.940 2.531 -2.402 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -3.016 0.181 -2.266 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -1.817 -0.307 -1.686 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 4.200 -1.690 0.203 0.00 0.00 +0.136 C ATOM 22 C LIG 1 4.105 -3.037 0.945 0.00 0.00 +0.054 C BRANCH 21 23 ATOM 23 C LIG 1 5.035 -0.694 1.007 0.00 0.00 +0.114 A ATOM 24 S LIG 1 5.707 0.715 0.258 0.00 0.00 -0.077 S ATOM 25 C LIG 1 6.371 1.194 1.760 0.00 0.00 +0.066 A ATOM 26 C LIG 1 6.037 0.277 2.730 0.00 0.00 +0.119 A ATOM 27 N LIG 1 5.272 -0.790 2.305 0.00 0.00 -0.249 NA ENDBRANCH 21 23 BRANCH 21 28 ATOM 28 O LIG 1 4.913 -1.966 -1.017 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 4.483 -2.733 -1.429 0.00 0.00 +0.211 HD ENDBRANCH 21 28 ENDBRANCH 7 21 BRANCH 2 30 ATOM 30 C LIG 1 -2.936 0.420 1.077 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 -3.860 -0.760 0.855 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -4.991 -0.531 0.135 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -5.835 -1.577 -0.053 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -5.612 -2.848 0.447 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -6.729 -4.119 0.162 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -4.462 -3.068 1.191 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -3.576 -2.012 1.403 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 7