REMARK Name = BDB017952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.136 -0.153 1.102 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -1.442 -0.928 0.158 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.144 -0.564 -0.176 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.734 -1.179 -1.167 0.00 0.00 +0.250 C ATOM 5 N LIG 1 1.894 -0.436 -1.198 0.00 0.00 -0.257 N ATOM 6 C LIG 1 1.899 0.670 -0.223 0.00 0.00 +0.194 C ATOM 7 O LIG 1 0.435 -2.161 -1.819 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.514 0.530 0.369 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.172 1.322 1.263 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.391 2.421 1.779 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.478 0.987 1.633 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 2.118 2.005 -0.961 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.302 2.750 -0.807 0.00 0.00 +0.010 A ATOM 14 C LIG 1 3.501 3.950 -1.499 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.520 4.420 -2.367 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 2.765 5.896 -3.218 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.347 3.697 -2.556 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.150 2.497 -1.865 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 2.950 0.342 0.690 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 2.922 0.935 1.976 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 -3.587 -0.455 1.512 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 -4.557 0.508 0.740 0.00 0.00 +0.030 C ATOM 23 C LIG 1 -6.026 0.449 1.224 0.00 0.00 +0.035 C ATOM 24 C LIG 1 -6.932 -0.239 0.211 0.00 0.00 +0.160 C ATOM 25 O LIG 1 -6.934 0.405 -1.062 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -5.706 1.025 -1.436 0.00 0.00 +0.160 C ATOM 27 C LIG 1 -4.491 0.369 -0.795 0.00 0.00 +0.035 C ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 -3.222 -2.917 2.272 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -4.006 -1.947 1.387 0.00 0.00 +0.036 C ENDBRANCH 21 29 BRANCH 21 30 ATOM 30 O LIG 1 -3.717 -0.120 2.907 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -2.956 -0.503 3.376 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 3.057 -0.817 -1.990 0.00 0.00 +0.147 C BRANCH 32 33 ATOM 33 C LIG 1 4.012 -1.734 -1.250 0.00 0.00 -0.016 A ATOM 34 C LIG 1 5.279 -1.334 -0.773 0.00 0.00 +0.065 A ATOM 35 C LIG 1 6.077 -2.231 -0.038 0.00 0.00 +0.035 A ATOM 36 C LIG 1 5.627 -3.523 0.215 0.00 0.00 +0.042 A ATOM 37 CL LIG 1 6.614 -4.614 1.108 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 4.391 -3.942 -0.261 0.00 0.00 +0.020 A ATOM 39 C LIG 1 3.592 -3.056 -0.987 0.00 0.00 +0.007 A BRANCH 34 40 ATOM 40 C LIG 1 5.845 0.008 -1.059 0.00 0.00 +0.337 C ATOM 41 O LIG 1 5.700 0.663 -2.074 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 6.595 0.467 -0.039 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 6.934 1.327 -0.367 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10