REMARK Name = BDB019257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.555 -1.935 2.562 0.00 0.00 +0.047 C ATOM 2 C LIG 1 4.683 -1.079 1.335 0.00 0.00 -0.009 A ATOM 3 C LIG 1 3.568 -0.768 0.531 0.00 0.00 +0.093 A ATOM 4 N LIG 1 2.265 -1.182 0.675 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.595 -0.632 -0.314 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.129 -0.768 -0.587 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.735 -0.118 0.512 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.070 0.181 -0.219 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.771 1.413 0.325 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.029 1.052 0.815 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.897 1.959 1.384 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.469 3.284 1.460 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.208 3.671 0.974 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -5.503 4.469 2.160 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.250 -0.303 0.632 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -5.088 -0.810 0.875 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.346 2.731 0.400 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.739 0.202 -1.655 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -3.169 -0.921 0.009 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -3.135 -2.100 -0.307 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.318 -0.030 -1.869 0.00 0.00 +0.071 C ATOM 22 C LIG 1 0.497 1.247 -2.136 0.00 0.00 +0.041 C ATOM 23 C LIG 1 1.982 0.908 -2.230 0.00 0.00 +0.125 C ATOM 24 N LIG 1 2.424 0.146 -1.082 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.697 0.065 -0.579 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.913 0.630 -0.971 0.00 0.00 +0.029 A ATOM 27 C LIG 1 6.029 0.310 -0.197 0.00 0.00 +0.017 A ATOM 28 C LIG 1 5.920 -0.537 0.916 0.00 0.00 +0.064 A ENDROOT BRANCH 7 29 ATOM 29 C LIG 1 -0.843 -0.797 1.870 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -0.780 -2.186 2.057 0.00 0.00 +0.145 A ATOM 31 F LIG 1 -0.642 -3.001 1.003 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -0.880 -2.748 3.333 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 -0.803 -4.457 3.548 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 -1.050 -1.933 4.449 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -1.121 -0.552 4.288 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -1.018 0.009 3.012 0.00 0.00 +0.007 A ENDBRANCH 7 29 BRANCH 28 37 ATOM 37 C LIG 1 7.174 -0.829 1.642 0.00 0.00 +0.337 C ATOM 38 O LIG 1 7.878 0.032 2.135 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 7.477 -2.143 1.620 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 6.852 -2.688 1.103 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 28 37 BRANCH 18 41 ATOM 41 C LIG 1 -2.536 0.974 -2.581 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.457 0.382 -3.959 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.087 -0.958 -4.251 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -3.689 0.293 -4.826 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 18 41 TORSDOF 5