REMARK Name = BDB031461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.281 -0.123 0.863 0.00 0.00 +0.195 C ATOM 2 N LIG 1 -0.134 1.150 0.248 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.440 1.090 -0.219 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.135 1.995 -0.641 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.919 -0.276 -0.035 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -3.145 -0.821 -0.385 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -3.397 -2.169 -0.067 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -2.382 -2.898 0.599 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -1.161 -2.308 0.940 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.228 -3.034 1.567 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.932 -0.987 0.625 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 0.599 -0.033 2.362 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.268 0.643 3.248 0.00 0.00 +0.010 A ATOM 14 C LIG 1 0.011 0.717 4.616 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.154 0.106 5.123 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 1.497 0.196 6.806 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 2.016 -0.582 4.275 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.738 -0.655 2.907 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 7 19 ATOM 19 C LIG 1 -4.728 -2.821 -0.437 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -4.911 -2.861 -1.960 0.00 0.00 +0.046 C ATOM 21 C LIG 1 -5.904 -2.099 0.233 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 -4.746 -4.175 0.029 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -5.594 -4.570 -0.235 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 7 19 BRANCH 1 24 ATOM 24 O LIG 1 1.290 -0.795 0.103 0.00 0.00 -0.345 OA BRANCH 24 25 ATOM 25 C LIG 1 2.346 -0.010 -0.447 0.00 0.00 +0.194 C BRANCH 25 26 ATOM 26 C LIG 1 3.443 -0.980 -0.909 0.00 0.00 +0.140 C BRANCH 26 28 ATOM 27 C LIG 1 4.361 0.375 -2.885 0.00 0.00 +0.006 C ATOM 28 C LIG 1 4.649 -0.283 -1.542 0.00 0.00 +0.030 C ENDBRANCH 26 28 BRANCH 26 29 ATOM 29 O LIG 1 2.891 -1.921 -1.835 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 2.050 -2.216 -1.435 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 2 31 ATOM 31 C LIG 1 0.476 2.441 0.567 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 1.141 3.142 -0.602 0.00 0.00 +0.059 A ATOM 33 N LIG 1 2.501 3.198 -0.589 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 3.111 3.843 -1.615 0.00 0.00 +0.131 A ATOM 35 C LIG 1 2.434 4.433 -2.668 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 3.281 5.221 -3.933 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 1.048 4.369 -2.672 0.00 0.00 +0.023 A ATOM 38 C LIG 1 0.391 3.721 -1.626 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10