REMARK Name = BDB030424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.353 -1.717 -1.180 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.713 -2.571 -1.466 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.615 -3.422 -2.500 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.875 -2.574 -0.693 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.816 -3.485 -1.009 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.035 -1.722 0.411 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -0.951 -0.860 0.717 0.00 0.00 +0.063 A ATOM 8 C LIG 1 0.226 -0.872 -0.063 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.016 0.031 1.925 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -0.267 1.196 1.883 0.00 0.00 -0.191 N ATOM 11 H LIG 1 0.086 1.594 1.013 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -1.735 -0.298 2.868 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -0.642 2.159 2.850 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 0.393 2.245 3.822 0.00 0.00 +0.226 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 N LIG 1 -3.220 -1.668 1.183 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -3.044 -1.349 2.148 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.543 -2.102 0.993 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -5.315 -2.440 2.119 0.00 0.00 +0.146 A ATOM 19 F LIG 1 -4.790 -2.284 3.348 0.00 0.00 -0.203 F ATOM 20 C LIG 1 -6.619 -2.912 2.013 0.00 0.00 +0.060 A ATOM 21 C LIG 1 -7.183 -3.050 0.747 0.00 0.00 +0.044 A ATOM 22 CL LIG 1 -8.801 -3.623 0.581 0.00 0.00 -0.083 Cl ATOM 23 C LIG 1 -6.455 -2.704 -0.388 0.00 0.00 +0.022 A ATOM 24 C LIG 1 -5.143 -2.231 -0.264 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 1 25 ATOM 25 C LIG 1 1.633 -1.838 -1.981 0.00 0.00 +0.076 C BRANCH 25 29 ATOM 26 C LIG 1 3.983 1.085 -1.432 0.00 0.00 +0.175 A ATOM 27 C LIG 1 3.369 -0.157 -1.277 0.00 0.00 +0.168 A ATOM 28 F LIG 1 3.669 -0.934 -0.222 0.00 0.00 -0.202 F ATOM 29 C LIG 1 2.385 -0.548 -2.183 0.00 0.00 -0.003 A ATOM 30 C LIG 1 2.081 0.326 -3.234 0.00 0.00 +0.026 A ATOM 31 C LIG 1 2.762 1.540 -3.315 0.00 0.00 +0.113 A ATOM 32 N LIG 1 3.689 1.956 -2.421 0.00 0.00 -0.236 NA BRANCH 26 33 ATOM 33 N LIG 1 4.826 1.601 -0.409 0.00 0.00 -0.187 N ATOM 34 H LIG 1 5.234 0.842 0.153 0.00 0.00 +0.176 HD BRANCH 33 35 ATOM 35 S LIG 1 4.011 2.609 0.659 0.00 0.00 +0.110 S ATOM 36 O LIG 1 2.648 2.146 0.785 0.00 0.00 -0.138 OA ATOM 37 O LIG 1 4.870 2.764 1.806 0.00 0.00 -0.138 OA BRANCH 35 39 ATOM 38 C LIG 1 5.297 4.663 -0.473 0.00 0.00 +0.129 C ATOM 39 N LIG 1 3.990 4.028 -0.230 0.00 0.00 -0.180 NA ATOM 40 H LIG 1 3.474 3.854 -1.091 0.00 0.00 +0.149 HD ENDBRANCH 35 39 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 9