REMARK Name = BDB020297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.338 -0.481 -0.007 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -0.425 -1.517 0.538 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.906 -1.690 0.190 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.526 -2.704 0.533 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.999 -2.483 1.484 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -2.283 -1.994 2.162 0.00 0.00 +0.130 C ATOM 7 N LIG 1 -3.284 -1.594 1.177 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -4.620 -1.883 1.397 0.00 0.00 +0.408 C ATOM 9 O LIG 1 -5.044 -2.375 2.437 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -2.805 -0.966 -0.053 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 -0.502 0.929 1.799 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 -1.203 0.838 0.792 0.00 0.00 +0.235 C ATOM 13 N LIG 1 -1.881 1.920 0.268 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -2.527 1.798 -0.499 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.008 3.153 1.020 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -3.396 3.217 1.579 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -3.805 2.319 2.983 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -5.419 2.878 2.950 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -5.650 3.732 1.896 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -4.482 3.928 1.103 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 1.633 -0.594 -0.638 0.00 0.00 +0.144 C BRANCH 21 22 ATOM 22 C LIG 1 2.514 0.283 0.295 0.00 0.00 +0.017 C ATOM 23 C LIG 1 2.816 1.640 -0.373 0.00 0.00 +0.022 C ATOM 24 C LIG 1 4.002 2.327 0.290 0.00 0.00 +0.109 C ATOM 25 N LIG 1 5.227 1.529 0.078 0.00 0.00 -0.181 NA ATOM 26 C LIG 1 5.048 0.058 0.016 0.00 0.00 +0.109 C ATOM 27 C LIG 1 3.814 -0.383 0.798 0.00 0.00 +0.022 C BRANCH 25 28 ATOM 28 S LIG 1 6.654 2.121 0.772 0.00 0.00 +0.035 S ATOM 29 O LIG 1 7.758 1.322 0.282 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 6.653 3.562 0.628 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 C LIG 1 6.545 1.738 2.550 0.00 0.00 +0.148 C ATOM 32 C LIG 1 7.430 2.596 3.414 0.00 0.00 +0.029 C ATOM 33 C LIG 1 5.940 2.810 3.414 0.00 0.00 +0.029 C ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 21 22 BRANCH 21 34 ATOM 34 N LIG 1 2.440 -1.232 -1.706 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 2.926 -2.020 -1.263 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 1.640 -1.765 -2.822 0.00 0.00 +0.054 C ATOM 37 C LIG 1 2.487 -2.787 -3.605 0.00 0.00 +0.019 C ATOM 38 C LIG 1 3.656 -2.144 -4.352 0.00 0.00 +0.002 C ATOM 39 C LIG 1 3.183 -1.021 -5.271 0.00 0.00 +0.000 C ATOM 40 C LIG 1 2.335 0.007 -4.527 0.00 0.00 +0.002 C ATOM 41 C LIG 1 1.175 -0.654 -3.780 0.00 0.00 +0.019 C ENDBRANCH 34 36 ENDBRANCH 21 34 ENDBRANCH 3 21 BRANCH 8 42 ATOM 42 O LIG 1 -5.405 -1.582 0.286 0.00 0.00 -0.410 OA BRANCH 42 43 ATOM 43 C LIG 1 -6.767 -1.885 0.421 0.00 0.00 +0.151 A ATOM 44 C LIG 1 -7.703 -0.848 0.443 0.00 0.00 +0.083 A ATOM 45 CL LIG 1 -7.221 0.801 0.332 0.00 0.00 -0.080 Cl ATOM 46 C LIG 1 -9.062 -1.150 0.534 0.00 0.00 +0.024 A ATOM 47 C LIG 1 -9.479 -2.484 0.581 0.00 0.00 +0.002 A ATOM 48 C LIG 1 -8.538 -3.515 0.539 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -7.178 -3.219 0.452 0.00 0.00 +0.048 A ENDBRANCH 42 43 ENDBRANCH 8 42 TORSDOF 11