REMARK Name = BDB051931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.428 2.746 -0.621 0.00 0.00 +0.036 C ATOM 2 C LIG 1 -2.345 3.800 -1.306 0.00 0.00 +0.103 C ATOM 3 N LIG 1 -2.478 4.856 -0.291 0.00 0.00 -0.304 NA ATOM 4 H LIG 1 -3.133 5.541 -0.683 0.00 0.00 +0.123 HD ATOM 5 C LIG 1 -3.204 4.073 0.756 0.00 0.00 +0.072 C ATOM 6 C LIG 1 -4.660 4.441 0.606 0.00 0.00 +0.100 C ATOM 7 N LIG 1 -4.941 4.296 -0.894 0.00 0.00 -0.313 NA ATOM 8 H LIG 1 -5.862 3.879 -1.027 0.00 0.00 +0.122 HD ATOM 9 C LIG 1 -2.110 3.628 1.695 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -3.889 3.456 -1.655 0.00 0.00 +0.104 C ATOM 11 C LIG 1 -1.203 2.738 0.741 0.00 0.00 -0.029 C ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -0.195 1.897 1.405 0.00 0.00 -0.021 A ATOM 13 C LIG 1 -0.557 0.963 2.380 0.00 0.00 +0.008 A ATOM 14 C LIG 1 0.416 0.182 3.010 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.770 0.333 2.685 0.00 0.00 -0.047 A ATOM 16 C LIG 1 2.133 1.276 1.718 0.00 0.00 +0.004 A ATOM 17 C LIG 1 1.159 2.048 1.083 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 C LIG 1 2.818 -0.527 3.346 0.00 0.00 +0.038 C BRANCH 18 19 ATOM 19 C LIG 1 2.926 -1.923 2.731 0.00 0.00 +0.046 C BRANCH 19 20 ATOM 20 C LIG 1 3.457 -1.907 1.299 0.00 0.00 +0.229 C BRANCH 20 21 ATOM 21 O LIG 1 3.536 -3.264 0.839 0.00 0.00 -0.488 OA BRANCH 21 22 ATOM 22 C LIG 1 4.431 -3.372 -0.197 0.00 0.00 +0.177 A ATOM 23 C LIG 1 3.999 -3.432 -1.525 0.00 0.00 +0.120 A ATOM 24 CL LIG 1 2.326 -3.314 -1.930 0.00 0.00 -0.077 Cl ATOM 25 C LIG 1 4.945 -3.587 -2.543 0.00 0.00 +0.145 A ATOM 26 F LIG 1 4.566 -3.633 -3.829 0.00 0.00 -0.204 F ATOM 27 C LIG 1 6.306 -3.694 -2.253 0.00 0.00 +0.043 A ATOM 28 C LIG 1 6.732 -3.651 -0.927 0.00 0.00 +0.045 A ATOM 29 C LIG 1 5.793 -3.495 0.090 0.00 0.00 +0.166 A ATOM 30 F LIG 1 6.220 -3.449 1.360 0.00 0.00 -0.202 F ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 12 BRANCH 1 32 ATOM 31 O LIG 1 0.214 2.353 -2.242 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 -0.711 1.873 -1.585 0.00 0.00 +0.245 C ATOM 33 N LIG 1 -1.165 0.563 -1.743 0.00 0.00 -0.290 N BRANCH 33 34 ATOM 34 C LIG 1 -0.562 -0.213 -2.817 0.00 0.00 +0.077 C ATOM 35 C LIG 1 -1.206 -1.374 -3.528 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -1.073 -0.057 -4.228 0.00 0.00 +0.024 C ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 C LIG 1 -2.287 -0.027 -0.999 0.00 0.00 +0.145 C BRANCH 37 38 ATOM 38 C LIG 1 -2.002 -1.292 -0.210 0.00 0.00 -0.010 A ATOM 39 C LIG 1 -3.067 -2.037 0.345 0.00 0.00 +0.064 A ATOM 40 CL LIG 1 -4.706 -1.488 0.136 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -2.808 -3.207 1.078 0.00 0.00 +0.060 A ATOM 42 CL LIG 1 -4.067 -4.161 1.788 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -1.496 -3.644 1.267 0.00 0.00 +0.021 A ATOM 44 C LIG 1 -0.440 -2.910 0.740 0.00 0.00 +0.002 A ATOM 45 C LIG 1 -0.689 -1.739 0.024 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 1 32 TORSDOF 10