REMARK Name = BDB030952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.483 0.104 -0.423 0.00 0.00 +0.081 A ATOM 2 C LIG 1 4.048 -1.180 -0.033 0.00 0.00 +0.175 A ATOM 3 C LIG 1 2.724 -1.342 0.410 0.00 0.00 +0.092 A ATOM 4 C LIG 1 1.848 -0.261 0.542 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.607 -0.776 1.030 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.746 -2.146 1.137 0.00 0.00 +0.093 A ATOM 7 C LIG 1 2.312 1.022 0.187 0.00 0.00 +0.013 A ATOM 8 N LIG 1 2.022 -2.473 0.768 0.00 0.00 -0.357 N ATOM 9 H LIG 1 2.404 -3.410 0.766 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 3.619 1.190 -0.295 0.00 0.00 +0.028 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.641 -0.093 1.336 0.00 0.00 +0.096 A ATOM 12 C LIG 1 -0.741 0.884 2.306 0.00 0.00 +0.085 A ATOM 13 CL LIG 1 0.536 1.409 3.326 0.00 0.00 -0.080 Cl ATOM 14 C LIG 1 -1.996 1.425 2.444 0.00 0.00 +0.136 A ATOM 15 N LIG 1 -3.065 1.051 1.708 0.00 0.00 -0.221 NA ATOM 16 C LIG 1 -2.875 0.080 0.807 0.00 0.00 +0.216 A ATOM 17 N LIG 1 -1.695 -0.507 0.588 0.00 0.00 -0.213 NA BRANCH 16 18 ATOM 18 N LIG 1 -3.921 -0.382 0.025 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -3.478 -0.869 -0.747 0.00 0.00 +0.149 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.946 0.599 -0.335 0.00 0.00 +0.087 C ATOM 21 C LIG 1 -5.996 0.734 0.806 0.00 0.00 +0.103 C ATOM 22 N LIG 1 -7.321 1.166 0.335 0.00 0.00 -0.314 NA ATOM 23 H LIG 1 -7.216 2.054 -0.155 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -7.909 0.178 -0.575 0.00 0.00 +0.081 C ATOM 25 C LIG 1 -6.891 -0.653 -1.364 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -5.625 0.148 -1.648 0.00 0.00 +0.025 C ENDBRANCH 18 20 ENDBRANCH 16 18 ENDBRANCH 5 11 BRANCH 1 28 ATOM 27 C LIG 1 6.452 1.327 -1.364 0.00 0.00 +0.404 C ATOM 28 N LIG 1 5.791 0.214 -0.934 0.00 0.00 -0.248 N ATOM 29 H LIG 1 6.323 -0.640 -1.030 0.00 0.00 +0.158 HD ATOM 30 O LIG 1 6.054 2.481 -1.383 0.00 0.00 -0.226 OA BRANCH 27 32 ATOM 31 C LIG 1 8.498 2.013 -2.272 0.00 0.00 +0.282 C ATOM 32 O LIG 1 7.686 0.941 -1.791 0.00 0.00 -0.453 OA ENDBRANCH 27 32 ENDBRANCH 1 28 BRANCH 2 33 ATOM 33 O LIG 1 4.915 -2.242 -0.196 0.00 0.00 -0.402 OA BRANCH 33 34 ATOM 34 C LIG 1 5.340 -2.759 1.060 0.00 0.00 +0.575 C ATOM 35 F LIG 1 6.455 -3.495 0.858 0.00 0.00 -0.133 F ATOM 36 F LIG 1 4.393 -3.572 1.577 0.00 0.00 -0.133 F ATOM 37 F LIG 1 5.635 -1.782 1.941 0.00 0.00 -0.133 F ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7