REMARK Name = BDB051473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.836 0.972 -0.474 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.402 -0.023 0.617 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.415 -1.111 0.925 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.703 -1.108 2.291 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.590 -1.987 2.878 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.224 -2.900 2.038 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.975 -2.908 0.656 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.344 -4.026 2.702 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.014 -0.088 2.919 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -2.082 0.159 3.896 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.072 -2.001 0.089 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.264 0.649 2.016 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.598 1.629 2.304 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.027 -0.454 0.185 0.00 0.00 +0.066 C ATOM 15 C LIG 1 0.492 0.672 -0.773 0.00 0.00 +0.149 C ATOM 16 N LIG 1 -0.601 1.671 -0.864 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.386 2.410 -0.177 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.172 -1.848 -0.415 0.00 0.00 -0.040 A ATOM 19 C LIG 1 0.649 -2.890 0.401 0.00 0.00 +0.024 A ATOM 20 C LIG 1 0.787 -4.183 -0.106 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 1.375 -5.439 0.912 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 0.454 -4.463 -1.427 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -0.026 -3.444 -2.246 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -0.170 -2.147 -1.744 0.00 0.00 +0.004 A ENDBRANCH 14 18 BRANCH 15 25 ATOM 25 C LIG 1 1.793 1.337 -0.276 0.00 0.00 +0.231 C ATOM 26 N LIG 1 2.885 0.486 -0.265 0.00 0.00 -0.314 N ATOM 27 H LIG 1 2.830 -0.344 -0.844 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 1.857 2.513 0.075 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 4.202 0.997 0.058 0.00 0.00 +0.107 C BRANCH 29 30 ATOM 30 C LIG 1 5.160 -0.131 0.421 0.00 0.00 +0.052 C BRANCH 30 31 ATOM 31 C LIG 1 6.535 0.393 0.835 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 O LIG 1 7.167 1.058 -0.266 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 6.822 1.969 -0.297 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 7.454 -0.755 1.266 0.00 0.00 +0.187 C BRANCH 34 35 ATOM 35 O LIG 1 8.732 -0.226 1.618 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 8.981 0.349 0.867 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 15 25 BRANCH 1 37 ATOM 37 C LIG 1 -2.968 1.940 -0.063 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -4.770 3.613 -0.535 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.682 2.738 -1.194 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -4.369 1.789 -2.191 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.723 3.663 -1.958 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 10