REMARK Name = BDB004708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.220 3.336 0.860 0.00 0.00 +0.064 A ATOM 2 C LIG 1 0.846 3.400 0.557 0.00 0.00 +0.088 A ATOM 3 C LIG 1 0.192 2.190 0.265 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -1.183 2.273 -0.041 0.00 0.00 +0.130 A ATOM 5 N LIG 1 -1.850 3.437 -0.025 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -1.144 4.527 0.269 0.00 0.00 +0.223 A ATOM 7 C LIG 1 0.910 0.964 0.293 0.00 0.00 +0.036 A ATOM 8 C LIG 1 2.268 0.916 0.578 0.00 0.00 +0.035 A ATOM 9 N LIG 1 0.163 4.567 0.550 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 2.916 2.109 0.869 0.00 0.00 +0.038 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 2.451 5.764 1.170 0.00 0.00 -0.325 N ATOM 12 H LIG 1 2.994 6.579 1.420 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 1.460 5.861 0.967 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 3.045 4.539 1.193 0.00 0.00 +0.244 C ATOM 15 O LIG 1 4.233 4.437 1.481 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 8 16 ATOM 16 N LIG 1 3.032 -0.269 0.609 0.00 0.00 -0.281 N ATOM 17 H LIG 1 4.005 -0.158 0.868 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 2.629 -1.528 0.201 0.00 0.00 +0.248 C ATOM 19 O LIG 1 1.571 -1.810 -0.348 0.00 0.00 -0.270 OA BRANCH 18 20 ATOM 20 C LIG 1 3.625 -2.614 0.417 0.00 0.00 +0.040 A ATOM 21 C LIG 1 4.484 -2.619 1.517 0.00 0.00 +0.033 A ATOM 22 C LIG 1 5.372 -3.673 1.636 0.00 0.00 +0.111 A ATOM 23 N LIG 1 5.450 -4.691 0.753 0.00 0.00 -0.263 NA ATOM 24 C LIG 1 4.590 -4.672 -0.288 0.00 0.00 +0.111 A ATOM 25 C LIG 1 3.665 -3.667 -0.497 0.00 0.00 +0.033 A ENDBRANCH 18 20 ENDBRANCH 8 16 BRANCH 4 26 ATOM 26 N LIG 1 -1.903 1.097 -0.329 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -1.421 0.568 -1.053 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.308 1.288 -0.662 0.00 0.00 +0.138 C BRANCH 28 29 ATOM 29 C LIG 1 -3.928 -0.064 -0.943 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -4.030 -1.023 0.080 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -4.595 -2.292 -0.154 0.00 0.00 +0.073 A ATOM 32 C LIG 1 -5.060 -2.587 -1.440 0.00 0.00 +0.053 A ATOM 33 CL LIG 1 -5.771 -4.111 -1.831 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 -4.962 -1.641 -2.465 0.00 0.00 +0.021 A ATOM 35 C LIG 1 -4.398 -0.387 -2.220 0.00 0.00 +0.006 A BRANCH 31 36 ATOM 36 C LIG 1 -4.686 -3.294 0.966 0.00 0.00 +0.419 C ATOM 37 F LIG 1 -5.967 -3.662 1.247 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -4.183 -2.826 2.146 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -4.001 -4.443 0.715 0.00 0.00 -0.166 F ENDBRANCH 31 36 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 4 26 TORSDOF 7