REMARK Name = BDB037709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.172 2.719 -0.751 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.851 1.766 -0.606 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.929 0.578 -1.316 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.929 -0.193 -0.660 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.360 0.463 0.434 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.001 0.329 -2.465 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.380 0.916 -2.081 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.958 1.747 0.237 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.265 2.383 -1.590 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.197 3.169 -1.783 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.479 -1.514 -1.018 0.00 0.00 +0.269 C ATOM 12 N LIG 1 -2.724 -2.425 -0.004 0.00 0.00 -0.259 N ATOM 13 C LIG 1 -3.395 -3.695 -0.295 0.00 0.00 +0.202 C ATOM 14 C LIG 1 -2.972 -4.708 0.764 0.00 0.00 +0.205 C ATOM 15 S LIG 1 -2.792 -3.769 2.260 0.00 0.00 -0.012 S ATOM 16 O LIG 1 -4.058 -3.778 2.960 0.00 0.00 -0.173 OA ATOM 17 O LIG 1 -1.552 -4.161 2.898 0.00 0.00 -0.173 OA ATOM 18 C LIG 1 -2.568 -2.193 1.430 0.00 0.00 +0.276 C ATOM 19 O LIG 1 -2.717 -1.815 -2.186 0.00 0.00 -0.268 OA BRANCH 13 20 ATOM 20 C LIG 1 -4.867 -3.538 -0.322 0.00 0.00 +0.087 C ATOM 21 N LIG 1 -6.022 -3.422 -0.327 0.00 0.00 -0.195 NA ENDBRANCH 13 20 ENDBRANCH 4 11 BRANCH 8 22 ATOM 22 C LIG 1 -2.747 2.794 0.779 0.00 0.00 +0.067 A ATOM 23 C LIG 1 -3.469 2.575 1.960 0.00 0.00 +0.028 A ATOM 24 C LIG 1 -4.271 3.590 2.486 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -4.376 4.812 1.822 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.694 5.016 0.623 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -2.889 4.005 0.095 0.00 0.00 +0.028 A ENDBRANCH 8 22 BRANCH 7 28 ATOM 28 N LIG 1 2.057 0.204 -0.984 0.00 0.00 -0.299 N ATOM 29 H LIG 1 1.565 0.135 -0.105 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.394 -0.120 -1.046 0.00 0.00 +0.245 C ATOM 31 O LIG 1 4.066 -0.043 -2.067 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 4.002 -0.646 0.205 0.00 0.00 +0.037 A ATOM 33 C LIG 1 5.023 -1.600 0.094 0.00 0.00 +0.025 A ATOM 34 C LIG 1 5.632 -2.134 1.242 0.00 0.00 +0.056 A ATOM 35 C LIG 1 5.197 -1.698 2.503 0.00 0.00 +0.012 A ATOM 36 C LIG 1 4.194 -0.733 2.616 0.00 0.00 +0.001 A ATOM 37 C LIG 1 3.600 -0.202 1.470 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 6.708 -3.184 1.112 0.00 0.00 +0.417 C ATOM 39 F LIG 1 6.190 -4.426 0.904 0.00 0.00 -0.166 F ATOM 40 F LIG 1 7.557 -2.952 0.074 0.00 0.00 -0.166 F ATOM 41 F LIG 1 7.494 -3.288 2.220 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 6 42 ATOM 42 C LIG 1 0.004 -1.060 -3.065 0.00 0.00 -0.001 C ATOM 43 C LIG 1 0.538 -2.282 -2.354 0.00 0.00 +0.004 C ATOM 44 C LIG 1 1.235 -1.766 -3.583 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 0.271 5.226 -0.688 0.00 0.00 +0.025 C ATOM 46 C LIG 1 0.358 3.912 0.082 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8