REMARK Name = BDB036732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.220 -0.379 0.086 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -1.449 -0.974 -0.627 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -1.570 -2.386 -0.410 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 -0.422 -3.143 -0.831 0.00 0.00 +0.175 C ATOM 5 C LIG 1 0.835 -2.689 -0.073 0.00 0.00 +0.172 C ATOM 6 C LIG 1 1.026 -1.183 -0.325 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 2.240 -0.674 0.295 0.00 0.00 -0.243 N ATOM 8 N LIG 1 2.513 -0.924 1.588 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 3.678 -0.359 1.865 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 4.143 0.257 0.731 0.00 0.00 +0.113 A ATOM 11 C LIG 1 3.236 0.058 -0.287 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 5.396 0.987 0.670 0.00 0.00 +0.009 A ATOM 13 C LIG 1 6.209 1.060 1.813 0.00 0.00 +0.051 A ATOM 14 C LIG 1 7.416 1.757 1.777 0.00 0.00 +0.162 A ATOM 15 F LIG 1 8.173 1.812 2.882 0.00 0.00 -0.202 F ATOM 16 C LIG 1 7.834 2.388 0.616 0.00 0.00 +0.193 A ATOM 17 F LIG 1 8.995 3.057 0.588 0.00 0.00 -0.199 F ATOM 18 C LIG 1 7.037 2.321 -0.517 0.00 0.00 +0.162 A ATOM 19 F LIG 1 7.425 2.926 -1.649 0.00 0.00 -0.202 F ATOM 20 C LIG 1 5.826 1.629 -0.501 0.00 0.00 +0.051 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 -2.721 -0.315 -0.056 0.00 0.00 +0.251 C ATOM 22 N LIG 1 -3.452 0.545 -0.897 0.00 0.00 -0.271 N ATOM 23 C LIG 1 -2.788 1.430 -1.851 0.00 0.00 +0.138 C ATOM 24 O LIG 1 -3.071 -0.553 1.105 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.784 0.903 -0.482 0.00 0.00 +0.056 A ATOM 26 C LIG 1 -5.762 -0.078 -0.202 0.00 0.00 +0.062 A ATOM 27 CL LIG 1 -5.511 -1.764 -0.520 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 -7.041 0.294 0.231 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -7.371 1.641 0.374 0.00 0.00 +0.021 A ATOM 30 C LIG 1 -6.424 2.614 0.069 0.00 0.00 +0.043 A ATOM 31 CL LIG 1 -6.832 4.279 0.229 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 -5.145 2.256 -0.363 0.00 0.00 +0.045 A ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 34 ATOM 33 C LIG 1 -0.033 1.906 0.727 0.00 0.00 +0.194 C ATOM 34 O LIG 1 -0.050 0.983 -0.362 0.00 0.00 -0.374 OA ENDBRANCH 1 34 BRANCH 5 35 ATOM 35 O LIG 1 0.667 -2.987 1.318 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 1.406 -2.577 1.816 0.00 0.00 +0.210 HD ENDBRANCH 5 35 BRANCH 4 37 ATOM 37 C LIG 1 -0.744 -4.620 -0.584 0.00 0.00 +0.190 C BRANCH 37 38 ATOM 38 O LIG 1 -1.851 -4.998 -1.406 0.00 0.00 -0.392 OA ATOM 39 H LIG 1 -2.584 -4.414 -1.126 0.00 0.00 +0.210 HD ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 8