REMARK Name = BDB012070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.396 0.768 0.975 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.001 0.103 -0.284 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.399 -0.369 0.179 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -3.549 0.574 -0.112 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.416 -0.037 -1.021 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.554 0.577 -1.499 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.826 1.859 -1.024 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.981 2.486 -0.091 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.231 2.687 -1.579 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.972 -1.316 -1.314 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.443 -1.985 -1.906 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.833 1.840 0.376 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.823 -1.633 -0.601 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.269 -2.719 -0.603 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.131 -0.711 1.657 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.292 0.419 2.120 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.679 0.095 2.881 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.927 0.905 -1.576 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.694 0.230 -2.786 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.541 -1.103 -2.768 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.605 0.914 -3.999 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -0.295 0.068 -5.465 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.759 2.297 -4.029 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.001 2.987 -2.842 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.084 2.298 -1.628 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 1.917 0.526 0.227 0.00 0.00 -0.281 N ATOM 27 H LIG 1 1.567 1.002 -0.601 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.040 0.262 1.259 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.312 -0.290 2.323 0.00 0.00 -0.274 OA BRANCH 26 33 ATOM 30 C LIG 1 5.985 -0.458 -0.280 0.00 0.00 +0.063 A ATOM 31 C LIG 1 5.262 0.185 -1.296 0.00 0.00 +0.062 A ATOM 32 C LIG 1 3.913 0.497 -1.104 0.00 0.00 +0.142 A ATOM 33 C LIG 1 3.278 0.175 0.116 0.00 0.00 +0.076 A ATOM 34 C LIG 1 3.999 -0.467 1.121 0.00 0.00 +0.028 A ATOM 35 C LIG 1 5.347 -0.781 0.924 0.00 0.00 +0.017 A BRANCH 30 36 ATOM 36 C LIG 1 7.423 -0.815 -0.427 0.00 0.00 +0.339 C ATOM 37 O LIG 1 8.079 -1.350 0.452 0.00 0.00 -0.245 OA BRANCH 36 39 ATOM 38 C LIG 1 9.257 -0.783 -1.872 0.00 0.00 +0.280 C ATOM 39 O LIG 1 7.881 -0.466 -1.656 0.00 0.00 -0.464 OA ENDBRANCH 36 39 ENDBRANCH 30 36 BRANCH 32 40 ATOM 40 O LIG 1 3.110 1.125 -2.032 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 3.627 1.248 -3.353 0.00 0.00 +0.277 C ENDBRANCH 32 40 ENDBRANCH 26 33 ENDBRANCH 1 28 BRANCH 15 42 ATOM 42 C LIG 1 -3.396 -0.901 2.518 0.00 0.00 +0.029 C BRANCH 42 43 ATOM 43 C LIG 1 -3.150 -1.665 3.812 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -4.226 -2.647 4.243 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -2.915 -3.161 3.724 0.00 0.00 +0.010 C BRANCH 43 46 ATOM 46 C LIG 1 -2.420 -0.890 4.886 0.00 0.00 +0.220 C ATOM 47 F LIG 1 -2.592 -1.495 6.096 0.00 0.00 -0.248 F ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 9