REMARK Name = BDB064613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.578 -0.513 1.758 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.746 -1.071 0.814 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.306 -1.125 1.059 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.260 -2.045 -0.030 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.935 -2.899 -0.438 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.120 -1.939 -0.298 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.127 -0.005 2.795 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.353 0.264 0.954 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.641 0.302 1.460 0.00 0.00 -0.302 N ATOM 10 H LIG 1 1.874 -0.386 2.169 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.181 1.243 0.431 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.343 1.584 1.567 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 1.813 2.214 2.862 0.00 0.00 +0.231 C ATOM 14 O LIG 1 2.196 1.893 3.984 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 0.734 3.037 2.698 0.00 0.00 -0.328 N ATOM 16 H LIG 1 0.159 2.919 1.863 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 0.232 3.260 3.553 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 3.866 1.401 1.646 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 4.451 0.808 0.380 0.00 0.00 -0.045 A ATOM 20 C LIG 1 5.080 -0.442 0.409 0.00 0.00 +0.004 A ATOM 21 C LIG 1 5.579 -1.015 -0.769 0.00 0.00 +0.009 A ATOM 22 C LIG 1 5.464 -0.359 -2.005 0.00 0.00 -0.018 A ATOM 23 C LIG 1 4.860 0.909 -2.017 0.00 0.00 +0.009 A ATOM 24 C LIG 1 4.367 1.489 -0.841 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 5.940 -0.993 -3.249 0.00 0.00 -0.018 A ATOM 26 C LIG 1 5.580 -2.317 -3.564 0.00 0.00 +0.008 A ATOM 27 C LIG 1 6.014 -2.924 -4.744 0.00 0.00 +0.001 A ATOM 28 C LIG 1 6.818 -2.216 -5.634 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.184 -0.903 -5.346 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.752 -0.298 -4.162 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 -1.084 -3.988 0.479 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -0.342 -4.607 0.335 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -4.088 -0.480 1.469 0.00 0.00 +0.165 C BRANCH 33 36 ATOM 34 C LIG 1 -6.428 -0.705 4.441 0.00 0.00 +0.109 C ATOM 35 C LIG 1 -5.982 -0.858 3.017 0.00 0.00 +0.211 C ATOM 36 N LIG 1 -4.776 -0.266 2.741 0.00 0.00 -0.304 N ATOM 37 H LIG 1 -4.202 0.098 3.498 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -6.631 -1.483 2.185 0.00 0.00 -0.276 OA ENDBRANCH 33 36 BRANCH 33 39 ATOM 39 C LIG 1 -4.485 0.656 0.593 0.00 0.00 -0.000 C ATOM 40 C LIG 1 -5.927 1.007 0.046 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -5.036 2.129 -0.608 0.00 0.00 +0.067 C ATOM 42 C LIG 1 -4.016 0.963 -0.887 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -4.338 2.219 0.805 0.00 0.00 +0.025 C BRANCH 41 44 ATOM 44 C LIG 1 -5.455 3.206 -1.521 0.00 0.00 +0.396 C ATOM 45 F LIG 1 -4.393 3.951 -1.902 0.00 0.00 -0.170 F ATOM 46 F LIG 1 -6.029 2.691 -2.633 0.00 0.00 -0.170 F ATOM 47 F LIG 1 -6.353 4.025 -0.925 0.00 0.00 -0.170 F ENDBRANCH 41 44 ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 11