REMARK Name = BDB031971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.661 -0.292 -1.944 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.816 0.254 -3.159 0.00 0.00 +0.057 A ATOM 3 C LIG 1 0.205 0.238 -4.255 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -2.099 0.938 -3.469 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -2.260 1.433 -4.583 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -3.052 0.980 -2.456 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -4.347 1.551 -2.821 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.858 0.449 -1.166 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.722 -0.270 -0.941 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.572 -0.980 0.384 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -0.885 -2.174 0.347 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -0.482 -2.488 -0.527 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.095 -0.548 1.409 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -0.627 -2.941 1.523 0.00 0.00 +0.073 C ATOM 15 C LIG 1 0.551 -3.874 1.585 0.00 0.00 +0.024 C ATOM 16 C LIG 1 0.546 -2.620 2.407 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.851 0.614 -0.189 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.714 -0.027 0.608 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.182 1.868 0.415 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.202 1.895 1.384 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.817 0.752 1.728 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -5.598 3.075 2.007 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -4.968 4.266 1.661 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -5.540 6.041 2.576 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -3.954 4.274 0.704 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -3.564 3.080 0.084 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.517 -0.946 -1.611 0.00 0.00 -0.455 OA BRANCH 27 30 ATOM 28 C LIG 1 3.745 -0.416 -0.022 0.00 0.00 +0.055 A ATOM 29 C LIG 1 2.678 -0.996 -0.711 0.00 0.00 +0.071 A ATOM 30 C LIG 1 1.513 -0.258 -0.948 0.00 0.00 +0.133 A ATOM 31 C LIG 1 1.424 1.060 -0.498 0.00 0.00 +0.084 A ATOM 32 C LIG 1 2.492 1.614 0.202 0.00 0.00 +0.129 A ATOM 33 F LIG 1 2.401 2.876 0.642 0.00 0.00 -0.205 F ATOM 34 C LIG 1 3.648 0.886 0.456 0.00 0.00 +0.063 A BRANCH 28 35 ATOM 35 N LIG 1 4.918 -1.180 0.278 0.00 0.00 -0.206 N ATOM 36 H LIG 1 5.184 -1.797 -0.491 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 4.767 -2.170 1.635 0.00 0.00 +0.109 S ATOM 38 O LIG 1 4.101 -3.379 1.218 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 4.343 -1.400 2.777 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 7.258 -1.469 2.305 0.00 0.00 +0.129 C ATOM 41 N LIG 1 6.386 -2.560 1.842 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 6.441 -3.377 2.453 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9