REMARK Name = BDB048703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.278 1.718 -1.465 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.907 2.898 -1.693 0.00 0.00 +0.291 A ATOM 3 O LIG 1 -2.226 2.853 -2.071 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 -2.582 4.159 -2.216 0.00 0.00 +0.157 A ATOM 5 C LIG 1 -1.473 4.931 -1.922 0.00 0.00 +0.111 A ATOM 6 C LIG 1 -1.578 6.326 -1.998 0.00 0.00 +0.031 A ATOM 7 C LIG 1 -2.814 6.875 -2.371 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.914 6.056 -2.660 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -3.823 4.661 -2.588 0.00 0.00 +0.048 A ATOM 10 N LIG 1 -0.419 4.120 -1.593 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.181 1.744 -1.378 0.00 0.00 +0.144 C BRANCH 11 14 ATOM 12 C LIG 1 2.754 0.146 1.722 0.00 0.00 +0.122 A ATOM 13 C LIG 1 2.324 0.343 0.408 0.00 0.00 +0.050 A ATOM 14 C LIG 1 1.645 1.521 0.046 0.00 0.00 -0.027 A ATOM 15 C LIG 1 1.404 2.497 1.024 0.00 0.00 +0.005 A ATOM 16 C LIG 1 1.823 2.300 2.337 0.00 0.00 +0.004 A ATOM 17 C LIG 1 2.494 1.129 2.682 0.00 0.00 +0.046 A BRANCH 12 18 ATOM 18 O LIG 1 3.423 -0.943 2.206 0.00 0.00 -0.478 OA BRANCH 18 19 ATOM 19 C LIG 1 3.829 -1.976 1.297 0.00 0.00 +0.281 C BRANCH 19 21 ATOM 20 C LIG 1 2.101 -3.538 2.366 0.00 0.00 +0.008 C ATOM 21 C LIG 1 2.712 -3.002 1.076 0.00 0.00 +0.053 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 C LIG 1 5.056 -2.664 1.903 0.00 0.00 +0.346 C ATOM 23 O LIG 1 5.629 -3.621 1.402 0.00 0.00 -0.247 OA BRANCH 22 24 ATOM 24 O LIG 1 5.466 -2.101 3.068 0.00 0.00 -0.478 OA ATOM 25 H LIG 1 4.865 -1.356 3.295 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 1 26 ATOM 26 C LIG 1 -0.926 0.461 -1.840 0.00 0.00 +0.113 C BRANCH 26 27 ATOM 27 C LIG 1 -1.987 0.030 -0.818 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -1.392 -0.694 0.388 0.00 0.00 +0.230 C BRANCH 28 29 ATOM 29 O LIG 1 -0.746 -1.909 -0.003 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.491 -3.050 -0.121 0.00 0.00 +0.123 A ATOM 31 C LIG 1 -2.862 -3.170 0.108 0.00 0.00 +0.087 A ATOM 32 C LIG 1 -3.482 -4.409 -0.055 0.00 0.00 +0.162 A ATOM 33 F LIG 1 -4.799 -4.512 0.168 0.00 0.00 -0.202 F ATOM 34 C LIG 1 -2.752 -5.524 -0.443 0.00 0.00 +0.159 A ATOM 35 F LIG 1 -3.357 -6.710 -0.597 0.00 0.00 -0.202 F ATOM 36 C LIG 1 -1.388 -5.418 -0.678 0.00 0.00 +0.045 A ATOM 37 C LIG 1 -0.762 -4.179 -0.518 0.00 0.00 +0.048 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13