REMARK Name = BDB008044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.140 0.369 -1.148 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.935 -0.791 0.292 0.00 0.00 +0.131 A ATOM 3 C LIG 1 0.662 -0.763 -0.288 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -0.018 -1.962 0.140 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.861 -2.670 0.960 0.00 0.00 +0.049 A ATOM 6 C LIG 1 0.531 -3.886 1.573 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.746 -4.398 1.342 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.657 -3.724 0.538 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -1.203 -5.888 2.076 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.305 -2.508 -0.064 0.00 0.00 +0.012 A ATOM 11 N LIG 1 2.022 -1.946 1.032 0.00 0.00 -0.349 N ATOM 12 H LIG 1 2.834 -2.201 1.579 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 2.999 0.185 0.212 0.00 0.00 +0.356 C ATOM 14 O LIG 1 3.007 1.175 -0.507 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 3.998 -0.171 1.069 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 6.175 0.325 0.142 0.00 0.00 +0.048 C ATOM 17 C LIG 1 5.110 0.733 1.144 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -0.992 -0.030 -2.141 0.00 0.00 +0.239 C ATOM 19 N LIG 1 -2.124 0.765 -2.090 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -2.024 1.633 -1.577 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -0.878 -0.976 -2.918 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.288 0.660 -2.983 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -2.903 1.059 -4.415 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -4.363 1.638 -2.468 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -3.890 -0.754 -2.967 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 -0.196 1.547 -0.317 0.00 0.00 -0.284 N ATOM 27 C LIG 1 0.198 2.801 -0.745 0.00 0.00 +0.329 C ATOM 28 O LIG 1 -0.163 3.859 -0.248 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 -1.045 1.420 0.872 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 -0.274 1.170 2.152 0.00 0.00 -0.030 A ATOM 31 C LIG 1 0.755 2.035 2.561 0.00 0.00 +0.008 A ATOM 32 C LIG 1 1.467 1.788 3.736 0.00 0.00 +0.038 A ATOM 33 C LIG 1 1.140 0.686 4.515 0.00 0.00 +0.123 A ATOM 34 F LIG 1 1.830 0.443 5.636 0.00 0.00 -0.205 F ATOM 35 C LIG 1 0.109 -0.169 4.148 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -0.601 0.076 2.970 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9