REMARK Name = BDB007438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.269 1.241 -1.422 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -1.038 0.131 -0.373 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -2.190 0.332 0.662 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.993 -0.885 1.095 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -2.762 -1.138 2.450 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.348 -2.187 3.132 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.215 -3.010 2.409 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -4.474 -2.757 1.050 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -5.317 -3.544 0.363 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -4.973 -4.337 3.209 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -1.906 -0.183 2.971 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -1.601 -0.117 3.932 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -3.872 -1.688 0.383 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -1.538 0.752 2.012 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -0.818 1.716 2.219 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -3.077 1.444 0.056 0.00 0.00 +0.075 C ATOM 17 N LIG 1 -2.175 2.232 -0.791 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -1.593 2.855 -0.213 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 19 ATOM 19 C LIG 1 -0.856 -1.287 -0.901 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -1.440 -1.763 -2.088 0.00 0.00 +0.027 A ATOM 21 C LIG 1 -1.232 -3.084 -2.505 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.964 -3.631 -3.966 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.449 -3.943 -1.740 0.00 0.00 +0.142 A ATOM 24 F LIG 1 -0.240 -5.211 -2.125 0.00 0.00 -0.204 F ATOM 25 C LIG 1 0.125 -3.499 -0.556 0.00 0.00 +0.040 A ATOM 26 C LIG 1 -0.080 -2.182 -0.138 0.00 0.00 +0.007 A ENDBRANCH 2 19 BRANCH 1 29 ATOM 27 N LIG 1 0.765 1.251 -2.798 0.00 0.00 -0.314 N ATOM 28 H LIG 1 0.587 0.260 -2.934 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 0.050 1.929 -1.833 0.00 0.00 +0.231 C ATOM 30 O LIG 1 0.424 2.993 -1.343 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 2.034 1.744 -3.293 0.00 0.00 +0.107 C BRANCH 31 32 ATOM 32 C LIG 1 3.228 1.149 -2.545 0.00 0.00 +0.052 C BRANCH 32 33 ATOM 33 C LIG 1 3.437 -0.336 -2.871 0.00 0.00 +0.142 C BRANCH 33 34 ATOM 34 O LIG 1 2.322 -1.103 -2.407 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 2.351 -1.126 -1.423 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 4.756 -0.906 -2.315 0.00 0.00 +0.203 C BRANCH 36 37 ATOM 37 O LIG 1 5.134 -0.341 -1.069 0.00 0.00 -0.284 OA BRANCH 37 38 ATOM 38 P LIG 1 4.461 -0.877 0.289 0.00 0.00 +0.478 P ATOM 39 O LIG 1 3.035 -1.311 0.135 0.00 0.00 -0.227 OA BRANCH 38 40 ATOM 40 O LIG 1 5.473 -2.006 0.827 0.00 0.00 -0.287 OA BRANCH 40 42 ATOM 41 C LIG 1 6.105 -4.276 1.172 0.00 0.00 +0.035 C ATOM 42 C LIG 1 5.434 -3.290 0.234 0.00 0.00 +0.169 C ENDBRANCH 40 42 ENDBRANCH 38 40 BRANCH 38 43 ATOM 43 O LIG 1 4.674 0.344 1.314 0.00 0.00 -0.287 OA BRANCH 43 44 ATOM 44 C LIG 1 5.990 0.805 1.568 0.00 0.00 +0.169 C ATOM 45 C LIG 1 5.904 2.098 2.354 0.00 0.00 +0.035 C ENDBRANCH 43 44 ENDBRANCH 38 43 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 1 29 BRANCH 16 46 ATOM 46 C LIG 1 -3.858 2.300 1.077 0.00 0.00 +0.026 C BRANCH 46 47 ATOM 47 C LIG 1 -4.989 3.226 0.536 0.00 0.00 -0.036 C ATOM 48 C LIG 1 -4.449 4.336 -0.379 0.00 0.00 +0.010 C ATOM 49 C LIG 1 -6.056 2.418 -0.223 0.00 0.00 +0.010 C ATOM 50 C LIG 1 -5.665 3.895 1.752 0.00 0.00 +0.010 C ENDBRANCH 46 47 ENDBRANCH 16 46 TORSDOF 15