REMARK Name = BDB064316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.046 -1.365 0.084 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.468 0.021 0.649 0.00 0.00 +0.058 C ATOM 3 C LIG 1 -2.005 0.146 0.307 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -2.003 -0.657 -1.052 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -1.145 -1.826 -0.800 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -1.666 -2.578 -0.355 0.00 0.00 +0.123 HD ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.481 1.597 0.020 0.00 0.00 -0.001 A ATOM 8 C LIG 1 -1.764 2.465 -0.828 0.00 0.00 +0.127 A ATOM 9 F LIG 1 -0.636 2.062 -1.427 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -2.190 3.764 -1.114 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -3.373 4.244 -0.568 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -4.123 3.410 0.251 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -5.606 3.982 0.914 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.692 2.108 0.533 0.00 0.00 +0.027 A ENDBRANCH 3 7 BRANCH 2 15 ATOM 15 C LIG 1 -0.011 0.346 2.066 0.00 0.00 -0.041 A ATOM 16 C LIG 1 0.174 -0.624 3.064 0.00 0.00 +0.005 A ATOM 17 C LIG 1 0.629 -0.264 4.337 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.901 1.069 4.628 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.474 1.504 6.190 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.713 2.049 3.660 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.259 1.689 2.389 0.00 0.00 +0.005 A ENDBRANCH 2 15 BRANCH 1 24 ATOM 22 N LIG 1 2.357 -0.951 0.135 0.00 0.00 -0.281 N ATOM 23 H LIG 1 2.171 -0.801 1.122 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 1.295 -1.268 -0.699 0.00 0.00 +0.235 C ATOM 25 O LIG 1 1.382 -1.466 -1.907 0.00 0.00 -0.274 OA BRANCH 22 27 ATOM 26 C LIG 1 4.577 -0.389 0.857 0.00 0.00 +0.142 A ATOM 27 C LIG 1 3.714 -0.753 -0.201 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.223 -0.891 -1.492 0.00 0.00 +0.028 A ATOM 29 C LIG 1 5.581 -0.672 -1.737 0.00 0.00 +0.017 A ATOM 30 C LIG 1 6.439 -0.314 -0.693 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.936 -0.173 0.608 0.00 0.00 +0.062 A BRANCH 26 33 ATOM 32 C LIG 1 4.777 0.201 3.164 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.976 -0.281 2.092 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 30 34 ATOM 34 C LIG 1 7.872 -0.095 -1.007 0.00 0.00 +0.337 C ATOM 35 O LIG 1 8.388 -0.199 -2.104 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 8.597 0.248 0.073 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 9.504 0.358 -0.285 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 22 27 ENDBRANCH 1 24 BRANCH 3 38 ATOM 38 C LIG 1 -2.885 -0.630 1.373 0.00 0.00 +0.091 C BRANCH 38 39 ATOM 39 N LIG 1 -3.098 0.002 2.678 0.00 0.00 -0.329 NA ATOM 40 H LIG 1 -3.538 -0.657 3.319 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 -2.223 0.289 3.110 0.00 0.00 +0.118 HD ENDBRANCH 38 39 ENDBRANCH 3 38 BRANCH 4 42 ATOM 42 C LIG 1 -3.392 -1.064 -1.594 0.00 0.00 +0.025 C BRANCH 42 43 ATOM 43 C LIG 1 -3.484 -1.451 -3.100 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -3.152 -0.246 -3.998 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.939 -1.877 -3.388 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -2.560 -2.622 -3.466 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 4 42 TORSDOF 11