REMARK Name = BDB054908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.243 0.253 2.305 0.00 0.00 +0.121 A ATOM 2 C LIG 1 2.456 0.774 2.760 0.00 0.00 +0.046 A ATOM 3 C LIG 1 3.597 0.743 1.952 0.00 0.00 +0.011 A ATOM 4 C LIG 1 3.540 0.197 0.665 0.00 0.00 -0.025 A ATOM 5 C LIG 1 2.326 -0.340 0.220 0.00 0.00 +0.011 A ATOM 6 C LIG 1 1.184 -0.308 1.031 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.764 0.154 -0.147 0.00 0.00 +0.012 C ATOM 8 C LIG 1 4.777 0.338 -1.476 0.00 0.00 +0.052 C BRANCH 8 9 ATOM 9 C LIG 1 5.989 0.263 -2.333 0.00 0.00 +0.190 C ATOM 10 O LIG 1 5.871 0.036 -3.536 0.00 0.00 -0.287 OA BRANCH 9 11 ATOM 11 C LIG 1 7.340 0.397 -1.753 0.00 0.00 +0.064 A ATOM 12 C LIG 1 7.734 1.518 -1.011 0.00 0.00 +0.128 A ATOM 13 C LIG 1 9.032 1.602 -0.506 0.00 0.00 +0.047 A ATOM 14 C LIG 1 9.941 0.569 -0.754 0.00 0.00 +0.023 A ATOM 15 C LIG 1 9.552 -0.536 -1.512 0.00 0.00 +0.042 A ATOM 16 CL LIG 1 10.679 -1.800 -1.815 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 8.259 -0.625 -2.022 0.00 0.00 +0.035 A BRANCH 12 18 ATOM 18 O LIG 1 6.856 2.541 -0.793 0.00 0.00 -0.506 OA ATOM 19 H LIG 1 7.322 3.290 -0.385 0.00 0.00 +0.292 HD ENDBRANCH 12 18 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 4 7 BRANCH 1 20 ATOM 20 O LIG 1 0.212 0.357 3.197 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 -1.078 -0.125 2.815 0.00 0.00 +0.233 C BRANCH 21 22 ATOM 22 C LIG 1 -1.851 0.946 2.043 0.00 0.00 +0.076 C BRANCH 22 26 ATOM 23 C LIG 1 -5.687 -0.499 0.659 0.00 0.00 +0.122 A ATOM 24 C LIG 1 -5.521 -0.067 1.977 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -4.286 0.407 2.429 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -3.189 0.448 1.565 0.00 0.00 -0.044 A ATOM 27 C LIG 1 -3.351 -0.005 0.250 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -4.591 -0.476 -0.200 0.00 0.00 +0.046 A BRANCH 23 29 ATOM 29 O LIG 1 -6.950 -0.926 0.369 0.00 0.00 -0.475 OA BRANCH 29 31 ATOM 30 C LIG 1 -8.941 -1.116 -0.879 0.00 0.00 +0.067 C ATOM 31 C LIG 1 -7.402 -1.102 -0.977 0.00 0.00 +0.200 C ATOM 32 C LIG 1 -6.974 -2.485 -1.498 0.00 0.00 +0.067 C BRANCH 31 33 ATOM 33 C LIG 1 -7.054 0.013 -1.985 0.00 0.00 +0.348 C ATOM 34 O LIG 1 -6.525 -0.132 -3.078 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 -7.388 1.252 -1.561 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 -7.072 1.850 -2.270 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 23 29 ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12