REMARK Name = BDB019244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.685 0.829 -0.841 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 0.621 -0.614 -0.535 0.00 0.00 +0.134 C ATOM 3 C LIG 1 1.296 -1.501 -1.553 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.260 -2.286 -0.914 0.00 0.00 +0.040 A ATOM 5 C LIG 1 3.043 -3.197 -1.588 0.00 0.00 +0.043 A ATOM 6 C LIG 1 2.834 -3.318 -2.962 0.00 0.00 +0.043 A ATOM 7 C LIG 1 1.868 -2.539 -3.625 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 3.779 -4.439 -3.866 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 2.300 -1.994 0.441 0.00 0.00 -0.283 N ATOM 10 H LIG 1 2.933 -2.398 1.116 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 1.090 -1.618 -2.918 0.00 0.00 +0.009 A ATOM 12 C LIG 1 1.383 -1.002 0.780 0.00 0.00 +0.243 C ATOM 13 O LIG 1 1.215 -0.554 1.905 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.906 -0.832 -0.402 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -1.340 0.416 0.398 0.00 0.00 +0.082 C ATOM 16 C LIG 1 -2.780 0.773 0.215 0.00 0.00 +0.116 A ATOM 17 N LIG 1 -3.819 -0.028 0.328 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 -4.922 0.760 0.111 0.00 0.00 +0.090 A ATOM 19 C LIG 1 -4.553 2.081 -0.133 0.00 0.00 +0.069 A ATOM 20 C LIG 1 -5.483 3.096 -0.380 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -6.835 2.729 -0.376 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -7.233 1.405 -0.135 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -6.278 0.407 0.112 0.00 0.00 +0.044 A ATOM 24 N LIG 1 -3.186 2.054 -0.059 0.00 0.00 -0.327 N ATOM 25 C LIG 1 -2.261 3.150 -0.249 0.00 0.00 +0.125 C ATOM 26 C LIG 1 -0.975 2.644 -0.887 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -0.340 1.521 -0.051 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -1.344 -2.191 0.122 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.682 -3.199 -0.797 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.618 -2.933 -2.112 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -2.075 -4.469 -0.373 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -2.471 -5.693 -1.519 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -2.142 -4.760 0.987 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.814 -3.775 1.916 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.418 -2.503 1.489 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 -8.662 1.009 -0.127 0.00 0.00 +0.337 C ATOM 37 O LIG 1 -9.095 -0.109 0.084 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 -9.491 2.036 -0.387 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 -10.381 1.626 -0.350 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 1.956 1.492 -1.103 0.00 0.00 +0.121 C BRANCH 40 43 ATOM 41 C LIG 1 5.026 0.850 1.085 0.00 0.00 +0.121 A ATOM 42 C LIG 1 4.087 0.777 0.051 0.00 0.00 +0.050 A ATOM 43 C LIG 1 2.953 1.606 0.025 0.00 0.00 -0.030 A ATOM 44 C LIG 1 2.804 2.555 1.042 0.00 0.00 +0.005 A ATOM 45 C LIG 1 3.742 2.643 2.071 0.00 0.00 +0.004 A ATOM 46 C LIG 1 4.848 1.790 2.096 0.00 0.00 +0.045 A BRANCH 41 47 ATOM 47 O LIG 1 6.056 -0.041 0.973 0.00 0.00 -0.492 OA BRANCH 47 49 ATOM 48 C LIG 1 8.149 0.860 1.805 0.00 0.00 +0.048 C ATOM 49 C LIG 1 7.013 -0.123 2.028 0.00 0.00 +0.225 C ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 7