REMARK Name = BDB062928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.391 -1.016 -1.442 0.00 0.00 +0.162 C ATOM 2 N LIG 1 -0.965 -0.752 -0.936 0.00 0.00 -0.289 N ATOM 3 C LIG 1 -1.127 -0.736 0.456 0.00 0.00 +0.227 C ATOM 4 O LIG 1 -0.179 -1.050 1.185 0.00 0.00 -0.275 OA ATOM 5 C LIG 1 -2.011 -1.204 -1.848 0.00 0.00 +0.108 C ATOM 6 C LIG 1 -1.649 -2.565 -2.472 0.00 0.00 +0.019 C ATOM 7 C LIG 1 -0.625 -3.343 -1.637 0.00 0.00 +0.004 C ATOM 8 C LIG 1 0.656 -2.527 -1.368 0.00 0.00 +0.032 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -2.505 -0.343 1.072 0.00 0.00 +0.072 C ATOM 10 C LIG 1 -2.322 0.030 2.572 0.00 0.00 +0.021 C ATOM 11 C LIG 1 -3.671 -0.257 3.213 0.00 0.00 +0.001 C ATOM 12 C LIG 1 -4.156 -1.519 2.520 0.00 0.00 +0.001 C ATOM 13 C LIG 1 -3.372 -1.625 1.207 0.00 0.00 +0.021 C BRANCH 9 14 ATOM 14 C LIG 1 -3.151 0.863 0.359 0.00 0.00 -0.032 A ATOM 15 C LIG 1 -4.511 0.908 0.009 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -5.053 2.027 -0.633 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -4.245 3.120 -0.929 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -4.917 4.491 -1.723 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -2.900 3.109 -0.583 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -2.360 1.992 0.060 0.00 0.00 +0.006 A ENDBRANCH 9 14 ENDBRANCH 3 9 BRANCH 1 23 ATOM 21 N LIG 1 2.747 -0.548 -0.819 0.00 0.00 -0.284 N ATOM 22 H LIG 1 2.858 -1.533 -1.011 0.00 0.00 +0.155 HD ATOM 23 C LIG 1 1.462 -0.029 -0.879 0.00 0.00 +0.238 C ATOM 24 O LIG 1 1.159 1.140 -0.633 0.00 0.00 -0.273 OA BRANCH 21 28 ATOM 25 C LIG 1 6.381 1.298 0.318 0.00 0.00 +0.120 A ATOM 26 C LIG 1 5.211 2.053 0.296 0.00 0.00 +0.047 A ATOM 27 C LIG 1 3.993 1.466 -0.076 0.00 0.00 +0.027 A ATOM 28 C LIG 1 3.928 0.118 -0.429 0.00 0.00 +0.034 A ATOM 29 C LIG 1 5.107 -0.636 -0.406 0.00 0.00 +0.027 A ATOM 30 C LIG 1 6.321 -0.050 -0.036 0.00 0.00 +0.047 A BRANCH 25 32 ATOM 31 C LIG 1 7.730 3.111 1.049 0.00 0.00 +0.277 C ATOM 32 O LIG 1 7.626 1.747 0.658 0.00 0.00 -0.495 OA ENDBRANCH 25 32 ENDBRANCH 21 28 ENDBRANCH 1 23 TORSDOF 5