REMARK Name = BDB026059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.757 -0.570 -0.081 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.223 0.667 -0.510 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.061 0.735 -1.056 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.847 -0.425 -1.201 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.294 -1.643 -0.778 0.00 0.00 +0.134 A ATOM 6 F LIG 1 1.976 -2.791 -0.918 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.014 -1.723 -0.227 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.415 -2.191 -0.262 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.477 -1.070 0.208 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.575 -0.719 1.643 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.897 -0.797 2.238 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.476 -1.222 2.485 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.545 -2.732 2.758 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.064 -0.823 1.937 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.057 -0.575 0.474 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.027 -1.392 -0.273 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.201 -0.354 -1.771 0.00 0.00 +0.076 A ATOM 18 N LIG 1 4.163 -1.022 -1.088 0.00 0.00 -0.232 NA ATOM 19 C LIG 1 5.441 -0.995 -1.526 0.00 0.00 +0.122 A ATOM 20 C LIG 1 5.774 -0.299 -2.687 0.00 0.00 +0.044 A ATOM 21 C LIG 1 4.792 0.393 -3.390 0.00 0.00 +0.005 A ATOM 22 C LIG 1 3.486 0.370 -2.924 0.00 0.00 +0.028 A BRANCH 19 23 ATOM 23 N LIG 1 6.408 -1.714 -0.826 0.00 0.00 -0.311 N ATOM 24 C LIG 1 5.899 -2.553 0.272 0.00 0.00 +0.134 C ATOM 25 C LIG 1 7.077 -3.284 0.936 0.00 0.00 +0.178 C ATOM 26 O LIG 1 8.065 -2.405 1.502 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.039 -1.087 0.936 0.00 0.00 +0.178 C ATOM 28 C LIG 1 7.706 -1.067 -0.566 0.00 0.00 +0.134 C ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.083 1.773 -0.353 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -1.975 1.494 0.059 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.863 3.081 -0.694 0.00 0.00 +0.250 C ATOM 32 O LIG 1 0.152 3.571 -1.171 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.032 3.949 -0.377 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.310 3.879 -1.077 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.306 4.710 -0.709 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -4.111 5.687 0.391 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -5.013 6.436 0.740 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -2.867 5.691 0.971 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -2.727 6.369 1.712 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -1.846 4.851 0.601 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.464 2.915 -2.212 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.490 1.629 -1.779 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.465 3.015 -3.122 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.625 3.106 -2.894 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6