REMARK Name = BDB037309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.837 -1.648 -1.211 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.378 -1.328 -0.547 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.605 -0.562 -0.914 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -2.476 -0.320 0.342 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -2.663 -1.648 1.110 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -1.501 -2.405 1.369 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -3.774 -1.956 1.552 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.370 -2.121 0.587 0.00 0.00 +0.135 A ATOM 9 N LIG 1 0.930 -2.593 0.710 0.00 0.00 -0.218 N ATOM 10 N LIG 1 1.558 -2.530 -0.493 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.254 0.722 -1.640 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.983 1.064 -2.796 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.734 2.259 -3.474 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.756 3.124 -3.004 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.518 4.269 -3.656 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.027 2.818 -1.864 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.281 1.627 -1.178 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 1.669 -2.958 1.869 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.272 -2.531 3.143 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.037 -2.866 4.263 0.00 0.00 +0.002 A ATOM 21 C LIG 1 3.205 -3.613 4.116 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.620 -4.017 2.848 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.861 -3.684 1.724 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -1.918 0.642 1.314 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -1.076 0.341 1.791 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.658 1.464 2.128 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.248 1.758 3.245 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.940 2.012 1.636 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -4.016 2.627 0.380 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -5.237 3.144 -0.081 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.367 3.053 0.747 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.280 2.464 2.012 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.064 1.948 2.460 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -5.314 3.780 -1.447 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -6.551 4.254 -1.760 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -4.991 2.903 -2.440 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -4.463 4.832 -1.585 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -1.684 -3.664 2.101 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -2.181 -4.784 1.194 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.339 -1.225 -2.566 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 3.453 -0.063 -2.144 0.00 0.00 +0.240 C ATOM 42 N LIG 1 2.788 -1.194 -2.542 0.00 0.00 -0.306 N ATOM 43 H LIG 1 3.215 -2.078 -2.297 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 2.916 1.024 -1.966 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 5.654 -1.179 -2.444 0.00 0.00 +0.018 C ATOM 46 C LIG 1 4.897 -0.266 -1.810 0.00 0.00 +0.018 C BRANCH 46 47 ATOM 47 C LIG 1 5.426 0.647 -0.738 0.00 0.00 +0.160 C BRANCH 47 48 ATOM 48 C LIG 1 5.621 2.057 -1.267 0.00 0.00 +0.311 C ATOM 49 O LIG 1 6.002 2.344 -2.394 0.00 0.00 -0.250 OA BRANCH 48 50 ATOM 50 O LIG 1 5.389 2.959 -0.268 0.00 0.00 -0.468 OA ATOM 51 C LIG 1 5.527 4.320 -0.676 0.00 0.00 +0.280 C ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 12