REMARK Name = BDB007350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.661 1.065 -0.902 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -1.040 -0.352 -0.438 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -2.529 -0.477 -0.803 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.868 -0.989 -2.201 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -3.627 -2.156 -2.094 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.088 -2.859 -3.189 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.775 -2.349 -4.450 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -3.031 -1.165 -4.577 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -2.740 -0.674 -5.791 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -4.320 -3.189 -5.853 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -3.831 -2.468 -0.764 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -4.317 -3.282 -0.414 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -2.578 -0.470 -3.454 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -3.199 -1.565 0.078 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -3.158 -1.672 1.293 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -3.052 0.970 -0.603 0.00 0.00 +0.075 C ATOM 17 N LIG 1 -1.940 1.798 -1.135 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -1.868 2.692 -0.638 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 19 ATOM 19 C LIG 1 -0.126 -1.487 -0.876 0.00 0.00 -0.040 A ATOM 20 C LIG 1 0.160 -2.515 0.041 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.013 -3.564 -0.305 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 1.363 -4.796 0.843 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 1.587 -3.616 -1.571 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.307 -2.612 -2.494 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.460 -1.555 -2.149 0.00 0.00 +0.004 A ENDBRANCH 2 19 BRANCH 1 28 ATOM 26 N LIG 1 1.340 1.146 0.511 0.00 0.00 -0.313 N ATOM 27 H LIG 1 1.659 0.332 -0.007 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 0.193 1.805 0.152 0.00 0.00 +0.231 C ATOM 29 O LIG 1 -0.131 2.897 0.613 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 2.312 1.684 1.443 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 3.222 0.558 1.969 0.00 0.00 +0.103 C BRANCH 31 36 ATOM 32 C LIG 1 7.788 -0.183 2.180 0.00 0.00 +0.105 C ATOM 33 N LIG 1 6.361 -0.182 1.880 0.00 0.00 -0.303 NA ATOM 34 C LIG 1 6.060 0.641 0.695 0.00 0.00 +0.099 C ATOM 35 C LIG 1 4.698 0.317 0.022 0.00 0.00 +0.100 C ATOM 36 N LIG 1 3.696 -0.341 0.886 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 4.302 -1.570 1.456 0.00 0.00 +0.100 C ATOM 38 C LIG 1 5.835 -1.542 1.709 0.00 0.00 +0.099 C ENDBRANCH 31 36 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 28 BRANCH 16 39 ATOM 39 C LIG 1 -3.432 1.376 0.845 0.00 0.00 +0.026 C BRANCH 39 40 ATOM 40 C LIG 1 -4.332 2.638 1.041 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -4.524 2.841 2.560 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -5.720 2.417 0.411 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -3.727 3.925 0.465 0.00 0.00 +0.010 C ENDBRANCH 39 40 ENDBRANCH 16 39 TORSDOF 7