REMARK Name = BDB019237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.315 1.232 0.350 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.427 0.421 -0.372 0.00 0.00 +0.044 A ATOM 3 C LIG 1 4.054 0.679 -0.278 0.00 0.00 +0.090 A ATOM 4 N LIG 1 3.005 0.037 -0.887 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.918 0.654 -0.474 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.509 0.321 -0.843 0.00 0.00 +0.082 C ATOM 7 C LIG 1 0.006 -0.981 -0.188 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.536 -0.810 -0.238 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.260 -1.529 0.882 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.143 -2.467 0.338 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -3.937 -3.284 1.115 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -3.827 -3.144 2.498 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -2.946 -2.210 3.069 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -4.793 -4.131 3.527 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -3.092 -2.436 -1.046 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -3.638 -3.007 -1.673 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.152 -1.392 2.258 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.776 0.648 -0.355 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -2.183 -1.487 -1.504 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -1.970 -1.235 -2.681 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.507 1.371 -0.342 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -0.123 1.955 1.029 0.00 0.00 +0.041 C ATOM 23 C LIG 1 1.269 2.578 0.971 0.00 0.00 +0.125 C ATOM 24 N LIG 1 2.239 1.682 0.379 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.601 1.724 0.524 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.463 2.550 1.251 0.00 0.00 +0.029 A ATOM 27 C LIG 1 5.834 2.281 1.149 0.00 0.00 +0.017 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 0.553 -2.301 -0.707 0.00 0.00 -0.004 A ATOM 29 C LIG 1 0.688 -3.381 0.180 0.00 0.00 +0.145 A ATOM 30 F LIG 1 0.341 -3.214 1.467 0.00 0.00 -0.204 F ATOM 31 C LIG 1 1.171 -4.619 -0.246 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 1.316 -5.931 0.860 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 1.535 -4.803 -1.577 0.00 0.00 +0.023 A ATOM 34 C LIG 1 1.411 -3.744 -2.474 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.924 -2.505 -2.044 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 37 ATOM 36 O LIG 1 8.266 0.058 -0.436 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.764 0.940 0.235 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.525 1.771 0.970 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.439 1.460 0.796 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 18 40 ATOM 40 C LIG 1 -2.977 1.235 0.205 0.00 0.00 +0.090 C BRANCH 40 41 ATOM 41 C LIG 1 -3.334 2.541 -0.499 0.00 0.00 +0.014 C ATOM 42 C LIG 1 -3.746 2.447 -1.991 0.00 0.00 +0.080 C ATOM 43 C LIG 1 -4.794 3.546 -1.704 0.00 0.00 +0.250 C ATOM 44 F LIG 1 -4.377 4.815 -1.919 0.00 0.00 -0.206 F ATOM 45 F LIG 1 -5.982 3.409 -2.330 0.00 0.00 -0.206 F ATOM 46 C LIG 1 -4.758 3.086 -0.227 0.00 0.00 +0.080 C ENDBRANCH 40 41 ENDBRANCH 18 40 TORSDOF 5