REMARK Name = BDB041868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.349 0.234 -0.034 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -4.759 0.424 -0.627 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -5.818 0.090 0.462 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -6.721 0.887 0.737 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.704 -1.178 1.080 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.424 -1.763 1.044 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.992 -3.017 1.480 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.642 -3.008 1.675 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.221 -1.906 1.054 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.286 -1.107 0.612 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -0.036 1.185 -1.707 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -1.106 1.115 -0.802 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -2.217 0.285 -1.047 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -2.231 -0.482 -2.225 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.164 -0.430 -3.122 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.071 0.394 -2.862 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.156 2.064 -1.433 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.237 0.748 -1.372 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.181 1.336 -0.723 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.048 1.164 0.263 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.476 0.883 -2.566 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 3.598 -0.917 0.374 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.151 -0.037 -0.483 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 5.641 0.164 -0.751 0.00 0.00 +0.088 C ATOM 25 C LIG 1 6.032 1.653 -0.682 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 6.512 -0.702 0.081 0.00 0.00 -0.293 NA ATOM 27 C LIG 1 7.762 -1.069 -0.608 0.00 0.00 +0.100 C ATOM 28 C LIG 1 8.841 -1.601 0.360 0.00 0.00 +0.100 C ATOM 29 N LIG 1 9.268 -0.626 1.391 0.00 0.00 -0.293 NA ATOM 30 C LIG 1 8.161 0.301 1.731 0.00 0.00 +0.100 C ATOM 31 C LIG 1 6.747 -0.268 1.468 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 32 C LIG 1 10.424 0.156 0.901 0.00 0.00 +0.108 C ATOM 33 C LIG 1 11.722 -0.671 0.964 0.00 0.00 +0.181 C ATOM 34 O LIG 1 12.394 0.408 1.679 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 11.091 0.943 2.046 0.00 0.00 +0.181 C ENDBRANCH 29 32 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 36 ATOM 36 C LIG 1 -4.704 -4.240 1.609 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -5.885 -4.462 0.891 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -6.563 -5.676 1.017 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -6.056 -6.677 1.844 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.859 -6.478 2.528 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -4.176 -5.267 2.403 0.00 0.00 +0.028 A ENDBRANCH 7 36 BRANCH 2 42 ATOM 42 N LIG 1 -4.977 1.788 -1.112 0.00 0.00 -0.297 N ATOM 43 H LIG 1 -5.080 2.526 -0.419 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -5.656 2.018 -2.301 0.00 0.00 +0.282 C ATOM 45 O LIG 1 -5.868 1.136 -3.126 0.00 0.00 -0.267 OA BRANCH 44 46 ATOM 46 C LIG 1 -6.129 3.443 -2.490 0.00 0.00 +0.216 A ATOM 47 N LIG 1 -5.851 4.309 -1.487 0.00 0.00 -0.219 NA ATOM 48 C LIG 1 -6.296 5.584 -1.650 0.00 0.00 +0.147 A ATOM 49 C LIG 1 -6.980 5.977 -2.791 0.00 0.00 +0.052 A ATOM 50 C LIG 1 -7.203 5.011 -3.746 0.00 0.00 +0.115 A ATOM 51 N LIG 1 -6.792 3.741 -3.621 0.00 0.00 -0.232 NA BRANCH 48 52 ATOM 52 C LIG 1 -6.002 6.613 -0.569 0.00 0.00 +0.434 C ATOM 53 F LIG 1 -4.784 7.206 -0.732 0.00 0.00 -0.164 F ATOM 54 F LIG 1 -6.909 7.633 -0.547 0.00 0.00 -0.164 F ATOM 55 F LIG 1 -6.003 6.093 0.692 0.00 0.00 -0.164 F ENDBRANCH 48 52 ENDBRANCH 44 46 ENDBRANCH 2 42 BRANCH 5 56 ATOM 56 C LIG 1 -6.709 -1.512 2.098 0.00 0.00 +0.112 C ATOM 57 C LIG 1 -8.101 -1.759 1.526 0.00 0.00 +0.025 C ENDBRANCH 5 56 TORSDOF 12