REMARK Name = BDB008079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.860 -0.512 -0.366 0.00 0.00 +0.174 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.436 -1.670 1.372 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -2.670 -0.592 0.918 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -2.765 0.439 1.923 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -3.649 -0.006 2.902 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -4.006 0.764 4.017 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.431 2.032 4.134 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.528 2.503 3.189 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -3.851 3.025 5.477 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -2.184 1.716 2.084 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -4.040 -1.268 2.545 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -4.663 -1.857 3.083 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -3.674 -3.009 0.874 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -4.473 -3.788 1.377 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.882 -3.280 -0.193 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -2.026 -5.534 -0.010 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -2.981 -4.605 -0.735 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -2.018 0.875 -1.071 0.00 0.00 +0.235 C ATOM 19 N LIG 1 -3.334 1.214 -1.357 0.00 0.00 -0.310 N ATOM 20 H LIG 1 -4.056 0.748 -0.823 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -1.073 1.589 -1.407 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.670 2.512 -1.895 0.00 0.00 +0.139 C BRANCH 22 23 ATOM 23 C LIG 1 -3.894 3.518 -0.796 0.00 0.00 -0.030 A ATOM 24 C LIG 1 -5.098 3.538 -0.077 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -5.289 4.454 0.959 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.280 5.358 1.286 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.078 5.344 0.583 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.883 4.426 -0.450 0.00 0.00 +0.005 A ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 29 ATOM 29 N LIG 1 -0.450 -0.774 -0.014 0.00 0.00 -0.291 NA ATOM 30 H LIG 1 -0.431 -1.235 0.899 0.00 0.00 +0.124 HD BRANCH 29 31 ATOM 31 C LIG 1 0.238 -1.690 -0.968 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 C LIG 1 1.620 -1.978 -0.341 0.00 0.00 +0.230 C ATOM 33 N LIG 1 2.343 -0.832 -0.069 0.00 0.00 -0.313 N ATOM 34 H LIG 1 1.759 -0.000 0.007 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 2.011 -3.115 -0.099 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 3.573 -0.884 0.696 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 C LIG 1 4.421 0.383 0.488 0.00 0.00 +0.103 C BRANCH 37 38 ATOM 38 N LIG 1 5.635 0.416 1.318 0.00 0.00 -0.297 NA ATOM 39 C LIG 1 6.172 1.793 1.397 0.00 0.00 +0.112 C ATOM 40 C LIG 1 7.650 1.803 1.812 0.00 0.00 +0.175 C ATOM 41 O LIG 1 8.499 1.169 0.846 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 7.828 0.155 0.087 0.00 0.00 +0.175 C ATOM 43 C LIG 1 6.683 -0.523 0.858 0.00 0.00 +0.112 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 44 ATOM 44 C LIG 1 0.369 -1.106 -2.391 0.00 0.00 +0.031 C BRANCH 44 45 ATOM 45 C LIG 1 0.917 -2.093 -3.450 0.00 0.00 -0.015 C ATOM 46 C LIG 1 2.443 -2.196 -3.445 0.00 0.00 +0.007 C ATOM 47 C LIG 1 0.462 -1.648 -4.847 0.00 0.00 +0.007 C ENDBRANCH 44 45 ENDBRANCH 31 44 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 15