REMARK Name = BDB046309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.605 -0.784 0.679 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 2.712 -0.062 0.111 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 2.357 0.755 -0.284 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 1.191 -0.055 1.969 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 1.922 -0.475 3.267 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 3.451 -0.560 3.133 0.00 0.00 +0.216 C ATOM 7 N LIG 1 4.061 0.660 2.921 0.00 0.00 -0.315 N ATOM 8 H LIG 1 3.486 1.476 2.763 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 4.083 -1.602 3.265 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 5.501 0.836 2.998 0.00 0.00 +0.110 C BRANCH 10 11 ATOM 11 C LIG 1 6.254 0.815 1.638 0.00 0.00 -0.015 C ATOM 12 C LIG 1 7.734 1.143 1.936 0.00 0.00 +0.013 C ATOM 13 C LIG 1 6.195 -0.598 1.029 0.00 0.00 +0.013 C BRANCH 11 14 ATOM 14 C LIG 1 5.638 1.888 0.693 0.00 0.00 +0.043 C BRANCH 14 15 ATOM 15 C LIG 1 6.311 2.092 -0.646 0.00 0.00 -0.047 A ATOM 16 C LIG 1 7.230 3.133 -0.831 0.00 0.00 +0.007 A ATOM 17 C LIG 1 7.856 3.313 -2.067 0.00 0.00 +0.046 A ATOM 18 C LIG 1 7.593 2.446 -3.128 0.00 0.00 +0.130 A ATOM 19 C LIG 1 6.657 1.425 -2.963 0.00 0.00 +0.046 A ATOM 20 C LIG 1 6.020 1.253 -1.729 0.00 0.00 +0.007 A BRANCH 18 21 ATOM 21 O LIG 1 8.262 2.716 -4.288 0.00 0.00 -0.406 OA BRANCH 21 22 ATOM 22 C LIG 1 8.663 1.577 -5.039 0.00 0.00 +0.575 C ATOM 23 F LIG 1 7.612 1.027 -5.691 0.00 0.00 -0.133 F ATOM 24 F LIG 1 9.248 0.641 -4.256 0.00 0.00 -0.133 F ATOM 25 F LIG 1 9.570 1.971 -5.961 0.00 0.00 -0.133 F ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 1.264 -1.698 3.977 0.00 0.00 -0.005 C ATOM 27 C LIG 1 1.326 -3.029 3.226 0.00 0.00 +0.008 C ATOM 28 C LIG 1 1.804 -1.878 5.403 0.00 0.00 +0.008 C ENDBRANCH 5 26 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 C LIG 1 0.467 -0.830 -0.394 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 N LIG 1 1.054 -1.231 -1.687 0.00 0.00 -0.325 NA ATOM 31 H LIG 1 1.259 -2.231 -1.667 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 1.982 -0.801 -1.760 0.00 0.00 +0.119 HD ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 -0.693 -1.776 -0.008 0.00 0.00 +0.025 C BRANCH 33 34 ATOM 34 C LIG 1 -2.085 -1.455 -0.635 0.00 0.00 -0.003 C BRANCH 34 35 ATOM 35 C LIG 1 -2.092 -1.453 -2.194 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -1.833 -2.826 -2.822 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -3.367 -0.849 -2.795 0.00 0.00 +0.007 C ENDBRANCH 34 35 BRANCH 34 38 ATOM 38 C LIG 1 -3.120 -2.419 0.018 0.00 0.00 +0.039 C BRANCH 38 43 ATOM 39 C LIG 1 -6.315 -0.384 0.520 0.00 0.00 +0.162 A ATOM 40 C LIG 1 -7.288 -1.222 -0.045 0.00 0.00 +0.162 A ATOM 41 C LIG 1 -6.888 -2.436 -0.608 0.00 0.00 +0.049 A ATOM 42 C LIG 1 -5.540 -2.814 -0.595 0.00 0.00 +0.007 A ATOM 43 C LIG 1 -4.567 -1.984 -0.024 0.00 0.00 -0.043 A ATOM 44 C LIG 1 -4.971 -0.774 0.554 0.00 0.00 +0.053 A BRANCH 40 45 ATOM 45 O LIG 1 -8.578 -0.758 -0.015 0.00 0.00 -0.491 OA ATOM 46 C LIG 1 -9.602 -1.653 -0.427 0.00 0.00 +0.277 C ENDBRANCH 40 45 BRANCH 39 47 ATOM 47 O LIG 1 -6.738 0.792 1.091 0.00 0.00 -0.488 OA BRANCH 47 48 ATOM 48 C LIG 1 -5.959 1.928 0.708 0.00 0.00 +0.231 C BRANCH 48 49 ATOM 49 C LIG 1 -6.837 3.172 0.770 0.00 0.00 +0.069 C BRANCH 49 50 ATOM 50 C LIG 1 -8.033 3.072 -0.171 0.00 0.00 +0.163 C BRANCH 50 52 ATOM 51 C LIG 1 -9.866 4.302 -0.994 0.00 0.00 +0.193 C ATOM 52 O LIG 1 -8.719 4.326 -0.154 0.00 0.00 -0.383 OA ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 39 47 ENDBRANCH 38 43 ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 1 29 TORSDOF 24