REMARK Name = BDB020744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.743 -1.479 -0.030 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.076 -0.174 -0.112 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.698 0.843 -1.038 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.068 0.026 0.610 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.624 -1.096 1.296 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -1.081 -2.392 1.230 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.940 -3.269 1.866 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -2.942 -2.488 2.482 0.00 0.00 +0.031 A ATOM 9 C LIG 1 -2.747 -1.184 2.095 0.00 0.00 +0.092 A ATOM 10 C LIG 1 0.187 -2.524 0.606 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -1.899 -4.830 1.993 0.00 0.00 +0.160 A ATOM 12 N LIG 1 -1.214 -5.771 1.266 0.00 0.00 -0.248 N ATOM 13 C LIG 1 -0.564 -5.656 -0.013 0.00 0.00 +0.174 C ATOM 14 N LIG 1 -1.405 -7.010 1.772 0.00 0.00 -0.158 NA ATOM 15 C LIG 1 -2.285 -6.767 2.742 0.00 0.00 +0.245 A ATOM 16 N LIG 1 -2.639 -5.462 2.888 0.00 0.00 -0.215 NA ENDBRANCH 7 11 BRANCH 1 19 ATOM 17 N LIG 1 3.068 -0.889 -0.153 0.00 0.00 -0.307 N ATOM 18 H LIG 1 2.848 -0.303 0.647 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 2.102 -1.761 -0.588 0.00 0.00 +0.245 C ATOM 20 O LIG 1 2.314 -2.733 -1.304 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 4.471 -1.135 -0.402 0.00 0.00 +0.149 C BRANCH 21 23 ATOM 22 C LIG 1 5.993 0.613 -1.396 0.00 0.00 +0.132 A ATOM 23 C LIG 1 5.233 0.152 -0.385 0.00 0.00 +0.075 A ATOM 24 C LIG 1 5.184 0.964 0.867 0.00 0.00 +0.257 A ATOM 25 O LIG 1 4.508 0.621 1.834 0.00 0.00 -0.267 OA ATOM 26 N LIG 1 5.913 2.128 0.880 0.00 0.00 -0.326 N ATOM 27 H LIG 1 5.859 2.665 1.737 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 6.639 2.604 -0.186 0.00 0.00 +0.019 A ATOM 29 C LIG 1 7.330 3.921 -0.011 0.00 0.00 +0.063 C ATOM 30 C LIG 1 6.681 1.883 -1.316 0.00 0.00 +0.067 A BRANCH 22 32 ATOM 31 C LIG 1 7.306 -0.785 -2.701 0.00 0.00 +0.277 C ATOM 32 O LIG 1 6.093 -0.037 -2.608 0.00 0.00 -0.495 OA ENDBRANCH 22 32 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 4 33 ATOM 33 C LIG 1 -1.721 1.421 0.681 0.00 0.00 +0.101 C ATOM 34 C LIG 1 -2.124 1.921 2.083 0.00 0.00 +0.031 C BRANCH 33 35 ATOM 35 N LIG 1 -2.695 1.669 -0.402 0.00 0.00 -0.292 NA ATOM 36 C LIG 1 -3.005 3.100 -0.579 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -3.969 3.365 -1.762 0.00 0.00 +0.100 C ATOM 38 N LIG 1 -5.217 2.574 -1.734 0.00 0.00 -0.292 NA ATOM 39 C LIG 1 -4.861 1.153 -1.554 0.00 0.00 +0.100 C ATOM 40 C LIG 1 -3.924 0.864 -0.355 0.00 0.00 +0.100 C BRANCH 38 41 ATOM 41 C LIG 1 -6.158 3.081 -0.699 0.00 0.00 +0.198 C BRANCH 41 42 ATOM 42 C LIG 1 -7.530 2.391 -0.540 0.00 0.00 +0.402 C ATOM 43 F LIG 1 -8.323 3.121 0.282 0.00 0.00 -0.169 F ATOM 44 F LIG 1 -7.408 1.165 0.016 0.00 0.00 -0.169 F ATOM 45 F LIG 1 -8.179 2.259 -1.716 0.00 0.00 -0.169 F ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 4 33 TORSDOF 9