REMARK Name = BDB030977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.976 -1.354 0.666 0.00 0.00 +0.080 A ATOM 2 C LIG 1 -4.200 -0.069 0.139 0.00 0.00 +0.166 A ATOM 3 C LIG 1 -3.105 0.803 0.017 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -1.823 0.476 0.454 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.984 1.604 0.194 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -1.766 2.563 -0.420 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -1.622 -0.788 1.038 0.00 0.00 +0.013 A ATOM 8 N LIG 1 -3.045 2.078 -0.501 0.00 0.00 -0.357 N ATOM 9 H LIG 1 -3.837 2.563 -0.907 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -2.699 -1.681 1.142 0.00 0.00 +0.028 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 0.439 1.757 0.444 0.00 0.00 +0.090 A ATOM 12 C LIG 1 0.964 2.759 1.227 0.00 0.00 +0.099 A ATOM 13 C LIG 1 2.335 2.739 1.330 0.00 0.00 +0.129 A ATOM 14 N LIG 1 3.123 1.819 0.741 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 2.519 0.868 0.022 0.00 0.00 +0.216 A ATOM 16 N LIG 1 1.198 0.808 -0.151 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 0.160 3.793 1.922 0.00 0.00 +0.421 C ATOM 18 F LIG 1 0.887 4.490 2.844 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -0.337 4.738 1.077 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -0.902 3.297 2.612 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 3.248 -0.130 -0.603 0.00 0.00 -0.309 N ATOM 22 H LIG 1 2.624 -0.514 -1.307 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 4.584 0.254 -1.076 0.00 0.00 +0.087 C ATOM 24 C LIG 1 4.952 -0.603 -2.318 0.00 0.00 +0.103 C ATOM 25 N LIG 1 5.362 -1.959 -1.926 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 4.613 -2.344 -1.345 0.00 0.00 +0.123 HD ATOM 27 C LIG 1 6.609 -1.913 -1.122 0.00 0.00 +0.019 C ATOM 28 C LIG 1 7.793 -2.686 -1.653 0.00 0.00 +0.024 C ATOM 29 C LIG 1 7.042 -3.204 -0.465 0.00 0.00 +0.024 C ATOM 30 C LIG 1 6.901 -0.605 -0.403 0.00 0.00 +0.024 C ATOM 31 C LIG 1 5.608 0.056 0.068 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 33 ATOM 32 C LIG 1 -6.095 -2.610 0.094 0.00 0.00 +0.404 C ATOM 33 N LIG 1 -4.957 -2.357 0.813 0.00 0.00 -0.248 N ATOM 34 H LIG 1 -4.756 -3.114 1.452 0.00 0.00 +0.158 HD ATOM 35 O LIG 1 -6.873 -3.487 0.458 0.00 0.00 -0.226 OA BRANCH 32 37 ATOM 36 C LIG 1 -7.394 -2.208 -1.812 0.00 0.00 +0.282 C ATOM 37 O LIG 1 -6.233 -1.893 -1.045 0.00 0.00 -0.453 OA ENDBRANCH 32 37 ENDBRANCH 1 33 BRANCH 2 38 ATOM 38 O LIG 1 -5.435 0.406 -0.207 0.00 0.00 -0.479 OA BRANCH 38 39 ATOM 39 C LIG 1 -6.159 0.845 0.956 0.00 0.00 +0.342 C BRANCH 39 40 ATOM 40 C LIG 1 -6.923 2.116 0.631 0.00 0.00 +0.424 C ATOM 41 F LIG 1 -6.088 3.088 0.188 0.00 0.00 -0.167 F ATOM 42 F LIG 1 -7.552 2.595 1.729 0.00 0.00 -0.167 F ATOM 43 F LIG 1 -7.861 1.913 -0.319 0.00 0.00 -0.167 F ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 9