REMARK Name = BDB056686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.092 -1.032 0.918 0.00 0.00 +0.136 C ATOM 2 N LIG 1 0.262 -0.770 1.088 0.00 0.00 -0.230 N ATOM 3 C LIG 1 0.857 0.476 1.119 0.00 0.00 +0.311 C ATOM 4 N LIG 1 2.121 0.597 0.552 0.00 0.00 -0.285 N ATOM 5 C LIG 1 2.872 1.809 0.873 0.00 0.00 +0.110 C ATOM 6 C LIG 1 4.303 1.730 0.357 0.00 0.00 +0.032 C ATOM 7 C LIG 1 4.330 1.588 -1.174 0.00 0.00 +0.080 C ATOM 8 C LIG 1 3.121 0.797 -1.705 0.00 0.00 +0.032 C ATOM 9 C LIG 1 2.523 -0.130 -0.652 0.00 0.00 +0.110 C ATOM 10 O LIG 1 0.339 1.412 1.732 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 0.927 -2.031 1.327 0.00 0.00 +0.143 C ATOM 12 C LIG 1 -0.242 -3.045 1.357 0.00 0.00 +0.162 C ATOM 13 N LIG 1 -1.476 -2.266 1.052 0.00 0.00 -0.258 NA ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 1.748 -2.074 2.609 0.00 0.00 -0.024 A ATOM 15 C LIG 1 3.000 -2.713 2.609 0.00 0.00 +0.007 A ATOM 16 C LIG 1 3.764 -2.780 3.777 0.00 0.00 +0.020 A ATOM 17 C LIG 1 3.283 -2.213 4.954 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 4.226 -2.298 6.390 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 2.042 -1.581 4.975 0.00 0.00 +0.020 A ATOM 20 C LIG 1 1.276 -1.514 3.808 0.00 0.00 +0.007 A ENDBRANCH 11 14 BRANCH 12 21 ATOM 21 C LIG 1 -0.013 -4.189 0.383 0.00 0.00 -0.021 A ATOM 22 C LIG 1 0.686 -5.331 0.804 0.00 0.00 +0.007 A ATOM 23 C LIG 1 0.945 -6.375 -0.087 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.509 -6.282 -1.407 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 0.834 -7.565 -2.506 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -0.184 -5.157 -1.843 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -0.442 -4.113 -0.952 0.00 0.00 +0.007 A ENDBRANCH 12 21 BRANCH 1 29 ATOM 28 C LIG 1 -1.943 0.765 -0.611 0.00 0.00 +0.131 A ATOM 29 C LIG 1 -2.043 0.041 0.584 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -3.095 0.268 1.471 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -4.032 1.263 1.195 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -3.948 2.042 0.025 0.00 0.00 -0.038 A ATOM 33 C LIG 1 -2.887 1.771 -0.865 0.00 0.00 +0.050 A BRANCH 32 34 ATOM 34 C LIG 1 -4.992 3.144 -0.238 0.00 0.00 -0.013 C ATOM 35 C LIG 1 -6.411 2.532 -0.252 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -4.805 3.879 -1.584 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -4.909 4.207 0.879 0.00 0.00 +0.015 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 38 O LIG 1 -0.921 0.416 -1.456 0.00 0.00 -0.492 OA BRANCH 38 40 ATOM 39 C LIG 1 -1.902 0.143 -3.670 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -0.919 0.907 -2.796 0.00 0.00 +0.226 C ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 7 41 ATOM 41 C LIG 1 4.384 2.952 -1.853 0.00 0.00 +0.239 C ATOM 42 N LIG 1 4.661 2.901 -3.201 0.00 0.00 -0.197 N ATOM 43 H LIG 1 4.515 2.073 -3.767 0.00 0.00 +0.182 HD ATOM 44 O LIG 1 4.199 4.021 -1.275 0.00 0.00 -0.273 OA BRANCH 42 45 ATOM 45 O LIG 1 4.580 4.141 -3.878 0.00 0.00 -0.295 OA ATOM 46 H LIG 1 4.381 4.769 -3.148 0.00 0.00 +0.241 HD ENDBRANCH 42 45 ENDBRANCH 7 41 TORSDOF 8