REMARK Name = BDB007440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.605 -0.477 -0.981 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.195 -1.071 0.223 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -1.532 -0.253 0.251 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.792 -0.932 0.767 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -3.179 -0.346 1.973 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.290 -0.744 2.689 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -5.056 -1.778 2.151 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -4.699 -2.365 0.928 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -5.446 -3.349 0.403 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -6.456 -2.315 3.000 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -2.310 0.674 2.299 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -2.363 1.267 3.116 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -3.570 -1.942 0.222 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -1.315 0.832 1.342 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -0.409 1.642 1.444 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -1.653 0.229 -1.201 0.00 0.00 +0.075 C ATOM 17 N LIG 1 -0.290 0.527 -1.605 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.145 0.610 -2.607 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 19 ATOM 19 C LIG 1 -0.379 -2.587 0.178 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -0.336 -3.305 1.388 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -0.519 -4.688 1.404 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -0.464 -5.538 2.898 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -0.750 -5.381 0.221 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -0.801 -4.686 -0.986 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.620 -3.300 -1.008 0.00 0.00 +0.004 A ENDBRANCH 2 19 BRANCH 1 28 ATOM 26 C LIG 1 2.966 -2.028 0.051 0.00 0.00 +0.132 C ATOM 27 N LIG 1 2.917 -0.575 0.055 0.00 0.00 -0.303 N ATOM 28 C LIG 1 1.940 0.207 -0.561 0.00 0.00 +0.233 C ATOM 29 O LIG 1 2.158 1.403 -0.788 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.069 0.115 0.639 0.00 0.00 +0.110 C BRANCH 30 31 ATOM 31 C LIG 1 5.163 0.381 -0.399 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 6.285 1.280 0.112 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 6.848 0.722 1.304 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 7.452 1.416 1.638 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 5.840 2.719 0.396 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 6.988 3.463 0.818 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 6.682 4.376 0.969 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 28 BRANCH 16 38 ATOM 38 C LIG 1 -2.718 1.259 -1.638 0.00 0.00 +0.026 C BRANCH 38 39 ATOM 39 C LIG 1 -2.654 2.795 -1.373 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -1.259 3.402 -1.567 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.601 3.466 -2.403 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.192 3.174 0.017 0.00 0.00 +0.010 C ENDBRANCH 38 39 ENDBRANCH 16 38 TORSDOF 10