REMARK Name = BDB023656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.347 -0.470 0.020 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -1.511 0.310 0.833 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.136 0.131 0.742 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.915 0.930 1.365 0.00 0.00 +0.250 C ATOM 5 N LIG 1 2.120 0.447 0.894 0.00 0.00 -0.254 N ATOM 6 C LIG 1 1.976 -0.759 0.059 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.714 1.873 2.105 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.470 -0.799 -0.093 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.337 -1.554 -0.911 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.184 -2.424 -1.785 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.728 -1.409 -0.848 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 2.500 -2.008 0.833 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.247 -3.322 0.384 0.00 0.00 +0.010 A ATOM 14 C LIG 1 2.712 -4.446 1.079 0.00 0.00 +0.020 A ATOM 15 C LIG 1 3.436 -4.285 2.253 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 4.008 -5.662 3.107 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 3.690 -3.009 2.739 0.00 0.00 +0.020 A ATOM 18 C LIG 1 3.224 -1.888 2.040 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 -4.399 -1.566 0.876 0.00 0.00 +0.050 C ATOM 20 C LIG 1 -3.885 -0.369 0.053 0.00 0.00 +0.122 C BRANCH 20 21 ATOM 21 C LIG 1 -4.496 0.980 0.599 0.00 0.00 +0.148 C ATOM 22 C LIG 1 -6.036 0.944 0.670 0.00 0.00 +0.072 C ATOM 23 C LIG 1 -6.583 2.360 0.748 0.00 0.00 +0.163 C ATOM 24 O LIG 1 -6.301 3.115 -0.429 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.118 2.732 -1.123 0.00 0.00 +0.163 C ATOM 26 C LIG 1 -4.032 2.224 -0.190 0.00 0.00 +0.072 C ATOM 27 F LIG 1 -4.070 1.145 1.896 0.00 0.00 -0.238 F ENDBRANCH 20 21 BRANCH 20 28 ATOM 28 O LIG 1 -4.372 -0.552 -1.292 0.00 0.00 -0.381 OA ATOM 29 H LIG 1 -3.759 -0.102 -1.898 0.00 0.00 +0.211 HD ENDBRANCH 20 28 ENDBRANCH 1 20 BRANCH 6 30 ATOM 30 O LIG 1 2.529 -0.436 -1.212 0.00 0.00 -0.345 OA BRANCH 30 31 ATOM 31 C LIG 1 3.371 -1.348 -1.894 0.00 0.00 +0.191 C BRANCH 31 32 ATOM 32 C LIG 1 4.820 -1.321 -1.411 0.00 0.00 +0.184 C BRANCH 32 33 ATOM 33 O LIG 1 5.567 -2.370 -2.015 0.00 0.00 -0.393 OA ATOM 34 H LIG 1 5.298 -3.203 -1.589 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 35 ATOM 35 C LIG 1 3.291 1.317 0.850 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 C LIG 1 3.382 2.207 -0.379 0.00 0.00 +0.146 A ATOM 37 N LIG 1 2.277 2.870 -0.787 0.00 0.00 -0.237 NA ATOM 38 C LIG 1 2.407 3.648 -1.884 0.00 0.00 +0.134 A ATOM 39 C LIG 1 3.583 3.792 -2.580 0.00 0.00 +0.077 A ATOM 40 CL LIG 1 3.708 4.782 -3.967 0.00 0.00 -0.080 Cl ATOM 41 C LIG 1 4.653 3.086 -2.083 0.00 0.00 +0.134 A ATOM 42 N LIG 1 4.586 2.293 -0.989 0.00 0.00 -0.237 NA ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10