REMARK Name = BDB053489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.061 -0.696 -1.002 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.566 -0.924 -2.318 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -0.646 -1.897 -2.382 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -1.178 -1.057 -0.005 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -2.105 0.129 0.363 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -2.895 -0.235 1.627 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -3.280 0.863 2.369 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -3.082 1.788 2.007 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -3.188 -1.385 1.938 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.110 0.755 3.554 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 -5.604 1.095 3.303 0.00 0.00 -0.004 C ATOM 12 C LIG 1 -6.332 1.033 4.663 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -5.723 2.529 2.751 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 -6.224 0.062 2.326 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 N LIG 1 -7.633 0.298 2.052 0.00 0.00 -0.315 N ATOM 16 H LIG 1 -8.315 -0.017 2.728 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -8.065 0.939 0.910 0.00 0.00 +0.213 C ATOM 18 O LIG 1 -7.313 1.339 0.027 0.00 0.00 -0.276 OA BRANCH 17 19 ATOM 19 C LIG 1 -9.575 1.115 0.879 0.00 0.00 +0.098 C BRANCH 19 20 ATOM 20 C LIG 1 -10.091 1.772 -0.410 0.00 0.00 -0.008 C ATOM 21 C LIG 1 -11.506 2.314 -0.199 0.00 0.00 +0.008 C ATOM 22 C LIG 1 -10.084 0.783 -1.579 0.00 0.00 +0.008 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -3.106 0.647 -0.710 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -2.477 1.666 -1.663 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -3.816 -0.464 -1.484 0.00 0.00 +0.008 C ENDBRANCH 5 23 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 C LIG 1 1.226 -1.557 -0.796 0.00 0.00 +0.080 C BRANCH 26 27 ATOM 27 N LIG 1 1.126 -2.874 -1.446 0.00 0.00 -0.325 NA ATOM 28 H LIG 1 1.902 -3.455 -1.125 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 1.278 -2.764 -2.449 0.00 0.00 +0.119 HD ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 2.550 -0.812 -1.119 0.00 0.00 +0.025 C BRANCH 30 31 ATOM 31 C LIG 1 3.188 -0.868 -2.540 0.00 0.00 -0.003 C BRANCH 31 32 ATOM 32 C LIG 1 2.272 -0.347 -3.684 0.00 0.00 -0.014 C ATOM 33 C LIG 1 1.932 1.142 -3.585 0.00 0.00 +0.007 C ATOM 34 C LIG 1 2.849 -0.646 -5.076 0.00 0.00 +0.007 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 4.554 -0.118 -2.521 0.00 0.00 +0.039 C BRANCH 35 40 ATOM 36 C LIG 1 6.958 -0.781 0.372 0.00 0.00 +0.162 A ATOM 37 C LIG 1 7.555 -1.991 -0.024 0.00 0.00 +0.162 A ATOM 38 C LIG 1 7.194 -2.563 -1.247 0.00 0.00 +0.049 A ATOM 39 C LIG 1 6.233 -1.952 -2.058 0.00 0.00 +0.007 A ATOM 40 C LIG 1 5.613 -0.764 -1.656 0.00 0.00 -0.043 A ATOM 41 C LIG 1 5.982 -0.186 -0.433 0.00 0.00 +0.053 A BRANCH 37 42 ATOM 42 O LIG 1 8.490 -2.514 0.834 0.00 0.00 -0.491 OA ATOM 43 C LIG 1 8.938 -3.838 0.579 0.00 0.00 +0.277 C ENDBRANCH 37 42 BRANCH 36 44 ATOM 44 O LIG 1 7.318 -0.273 1.595 0.00 0.00 -0.488 OA BRANCH 44 45 ATOM 45 C LIG 1 7.550 1.139 1.660 0.00 0.00 +0.231 C BRANCH 45 46 ATOM 46 C LIG 1 8.839 1.555 0.948 0.00 0.00 +0.069 C BRANCH 46 47 ATOM 47 C LIG 1 10.078 0.922 1.571 0.00 0.00 +0.163 C BRANCH 47 49 ATOM 48 C LIG 1 11.377 0.862 3.534 0.00 0.00 +0.193 C ATOM 49 O LIG 1 10.267 1.464 2.879 0.00 0.00 -0.383 OA ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 35 40 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 24