REMARK Name = BDB007459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.253 0.758 -1.073 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -1.831 -0.014 0.125 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -3.350 0.170 -0.027 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -4.086 -0.842 -0.904 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -5.066 -1.484 -0.146 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.901 -2.456 -0.659 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -5.743 -2.783 -2.007 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -4.776 -2.133 -2.791 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -4.636 -2.443 -4.088 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -6.758 -3.991 -2.700 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -5.056 -1.001 1.149 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -5.639 -1.326 1.906 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -3.944 -1.152 -2.249 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -4.058 -0.055 1.336 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -3.785 0.451 2.412 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -3.466 1.601 -0.614 0.00 0.00 +0.075 C ATOM 17 N LIG 1 -2.328 1.667 -1.565 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -1.928 2.610 -1.604 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 19 ATOM 19 C LIG 1 -1.337 -1.436 0.349 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -1.008 -2.314 -0.695 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -0.543 -3.602 -0.419 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -0.135 -4.654 -1.719 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -0.406 -4.044 0.893 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -0.737 -3.190 1.940 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.198 -1.899 1.670 0.00 0.00 +0.004 A ENDBRANCH 2 19 BRANCH 1 28 ATOM 26 N LIG 1 1.035 0.805 -0.214 0.00 0.00 -0.313 N ATOM 27 H LIG 1 1.026 -0.203 -0.347 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -0.003 1.571 -0.677 0.00 0.00 +0.231 C ATOM 29 O LIG 1 0.052 2.795 -0.782 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 2.350 1.345 0.075 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 3.212 0.282 0.783 0.00 0.00 +0.103 C BRANCH 31 35 ATOM 32 N LIG 1 5.880 -1.515 0.403 0.00 0.00 -0.300 NA ATOM 33 C LIG 1 5.324 -1.730 -0.940 0.00 0.00 +0.100 C ATOM 34 C LIG 1 3.891 -1.144 -1.095 0.00 0.00 +0.100 C ATOM 35 N LIG 1 3.073 -1.050 0.139 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 3.493 -2.120 1.064 0.00 0.00 +0.100 C ATOM 37 C LIG 1 5.004 -2.142 1.416 0.00 0.00 +0.100 C BRANCH 32 38 ATOM 38 C LIG 1 7.263 -1.983 0.549 0.00 0.00 +0.084 C BRANCH 38 40 ATOM 39 C LIG 1 8.285 0.313 0.102 0.00 0.00 +0.005 C ATOM 40 C LIG 1 8.293 -1.169 -0.247 0.00 0.00 +0.012 C ENDBRANCH 38 40 ENDBRANCH 32 38 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 28 BRANCH 16 41 ATOM 41 C LIG 1 -3.429 2.771 0.404 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -3.932 4.174 -0.067 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -3.774 5.148 1.121 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -3.144 4.747 -1.253 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -5.425 4.119 -0.443 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 16 41 TORSDOF 9