REMARK Name = BDB031497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.029 0.601 0.170 0.00 0.00 -0.011 A ATOM 2 C LIG 1 1.956 1.293 0.764 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.694 0.722 0.720 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.568 1.243 1.238 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.552 0.309 0.957 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.028 -0.846 0.227 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.698 2.323 1.779 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.433 -0.495 0.110 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.473 -1.186 -0.473 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.264 -2.356 -1.084 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.763 -0.648 -0.444 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.699 -1.067 -1.132 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.629 -2.108 -1.314 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.268 -2.301 -2.542 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.996 -1.447 -3.606 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.803 -1.668 -5.108 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.087 -0.405 -3.456 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.448 -0.212 -2.228 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.445 1.173 0.182 0.00 0.00 +0.111 C ATOM 20 C LIG 1 5.411 0.241 0.929 0.00 0.00 +0.049 C BRANCH 19 21 ATOM 21 O LIG 1 4.456 2.421 0.898 0.00 0.00 -0.382 OA ATOM 22 H LIG 1 5.293 2.854 0.640 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 4.935 1.470 -1.258 0.00 0.00 +0.198 C BRANCH 23 25 ATOM 24 C LIG 1 6.657 2.522 -2.484 0.00 0.00 +0.194 C ATOM 25 O LIG 1 6.201 2.146 -1.192 0.00 0.00 -0.380 OA ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 26 ATOM 26 O LIG 1 -1.010 -2.063 0.977 0.00 0.00 -0.342 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.582 -2.170 2.260 0.00 0.00 +0.149 C ATOM 28 C LIG 1 -0.860 -1.457 3.395 0.00 0.00 +0.191 C ATOM 29 O LIG 1 -1.115 -2.218 4.590 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 -1.664 -3.487 4.211 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -1.459 -3.610 2.723 0.00 0.00 +0.062 C ENDBRANCH 26 27 ENDBRANCH 6 26 BRANCH 5 32 ATOM 32 C LIG 1 -2.969 0.634 1.111 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -3.617 1.307 -0.081 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -4.655 0.646 -0.661 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -5.211 1.200 -1.767 0.00 0.00 +0.131 A ATOM 36 C LIG 1 -4.801 2.405 -2.310 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -5.544 3.035 -3.724 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -3.773 3.096 -1.681 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -3.173 2.544 -0.549 0.00 0.00 +0.026 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9