REMARK Name = BDB033927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.177 -0.966 2.065 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.540 -0.437 3.470 0.00 0.00 +0.023 C ATOM 3 C LIG 1 0.234 -1.170 4.588 0.00 0.00 +0.034 C ATOM 4 C LIG 1 -0.593 -2.304 5.178 0.00 0.00 +0.160 C ATOM 5 O LIG 1 -1.813 -1.854 5.766 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -2.351 -0.653 5.216 0.00 0.00 +0.160 C ATOM 7 C LIG 1 -2.057 -0.521 3.730 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 9 ATOM 8 C LIG 1 1.896 -1.654 0.921 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.252 -0.798 1.792 0.00 0.00 -0.302 N ATOM 10 H LIG 1 1.585 0.160 1.834 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.385 -2.696 0.512 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.280 -1.175 0.456 0.00 0.00 +0.165 C BRANCH 12 14 ATOM 13 C LIG 1 5.352 -2.536 0.273 0.00 0.00 +0.213 C ATOM 14 N LIG 1 4.018 -2.351 0.000 0.00 0.00 -0.304 N ATOM 15 H LIG 1 3.491 -3.071 -0.485 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 6.014 -1.756 0.947 0.00 0.00 -0.276 OA BRANCH 13 18 ATOM 17 C LIG 1 7.388 -3.982 -0.064 0.00 0.00 +0.013 C ATOM 18 C LIG 1 5.906 -3.806 -0.342 0.00 0.00 +0.092 C ENDBRANCH 13 18 ENDBRANCH 12 14 BRANCH 12 19 ATOM 19 C LIG 1 3.082 -0.137 -0.657 0.00 0.00 +0.094 C BRANCH 19 20 ATOM 20 C LIG 1 4.370 0.441 -1.150 0.00 0.00 +0.081 A ATOM 21 S LIG 1 5.199 1.633 -0.234 0.00 0.00 -0.072 S ATOM 22 C LIG 1 6.447 1.658 -1.411 0.00 0.00 +0.042 A ATOM 23 C LIG 1 6.133 0.789 -2.445 0.00 0.00 +0.053 A ATOM 24 C LIG 1 6.947 0.516 -3.659 0.00 0.00 +0.067 C ATOM 25 N LIG 1 4.934 0.110 -2.292 0.00 0.00 -0.249 NA BRANCH 22 26 ATOM 26 C LIG 1 7.606 2.526 -1.227 0.00 0.00 -0.008 A ATOM 27 C LIG 1 7.826 3.601 -2.097 0.00 0.00 +0.029 A ATOM 28 C LIG 1 8.942 4.420 -1.925 0.00 0.00 +0.042 A ATOM 29 CL LIG 1 9.203 5.741 -2.995 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 9.848 4.177 -0.893 0.00 0.00 +0.020 A ATOM 31 C LIG 1 9.637 3.106 -0.026 0.00 0.00 +0.002 A ATOM 32 C LIG 1 8.522 2.283 -0.193 0.00 0.00 +0.009 A ENDBRANCH 22 26 ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 8 12 ENDBRANCH 1 9 BRANCH 1 33 ATOM 33 C LIG 1 -0.875 -0.140 0.959 0.00 0.00 +0.234 C ATOM 34 N LIG 1 -1.966 -0.748 0.379 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -2.417 -1.484 0.910 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -0.457 0.966 0.617 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 -2.826 -0.025 -0.552 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 C LIG 1 -4.059 0.502 0.211 0.00 0.00 +0.234 C ATOM 39 N LIG 1 -4.795 1.440 -0.475 0.00 0.00 -0.307 N ATOM 40 H LIG 1 -4.440 1.816 -1.346 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 -4.379 0.076 1.319 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 -5.996 2.045 0.085 0.00 0.00 +0.110 C ATOM 43 C LIG 1 -6.306 3.320 -0.655 0.00 0.00 +0.014 A ATOM 44 C LIG 1 -7.361 3.378 -1.573 0.00 0.00 +0.125 A ATOM 45 C LIG 1 -7.645 4.567 -2.246 0.00 0.00 +0.046 A ATOM 46 C LIG 1 -6.864 5.701 -2.027 0.00 0.00 +0.004 A ATOM 47 C LIG 1 -5.802 5.651 -1.127 0.00 0.00 +0.001 A ATOM 48 O LIG 1 -8.189 2.323 -1.848 0.00 0.00 -0.492 OA ATOM 49 C LIG 1 -7.717 1.049 -1.404 0.00 0.00 +0.231 C ATOM 50 C LIG 1 -5.524 4.467 -0.443 0.00 0.00 +0.009 A ATOM 51 C LIG 1 -7.192 1.095 0.020 0.00 0.00 +0.068 C ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 52 ATOM 52 C LIG 1 -3.229 -0.901 -1.747 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C LIG 1 -4.060 -2.138 -1.375 0.00 0.00 +0.003 C BRANCH 53 54 ATOM 54 C LIG 1 -4.418 -2.953 -2.623 0.00 0.00 +0.015 C BRANCH 54 55 ATOM 55 C LIG 1 -5.347 -4.135 -2.333 0.00 0.00 +0.077 C BRANCH 55 56 ATOM 56 N LIG 1 -4.737 -5.147 -1.481 0.00 0.00 -0.330 NA ATOM 57 H LIG 1 -4.541 -4.763 -0.558 0.00 0.00 +0.118 HD ATOM 58 H LIG 1 -3.839 -5.434 -1.869 0.00 0.00 +0.118 HD ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 37 52 ENDBRANCH 34 37 ENDBRANCH 1 33 TORSDOF 17