REMARK Name = BDB061855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.360 -0.309 3.071 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.252 -0.846 2.154 0.00 0.00 +0.244 C ATOM 3 N LIG 1 0.010 -2.128 1.717 0.00 0.00 -0.307 N ATOM 4 H LIG 1 -0.369 -2.430 0.827 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.309 -0.100 1.416 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -1.224 1.301 1.389 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -2.199 2.044 0.694 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -2.389 3.434 0.468 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -3.523 3.582 -0.295 0.00 0.00 +0.087 A ATOM 10 N LIG 1 -4.039 2.333 -0.532 0.00 0.00 -0.346 N ATOM 11 C LIG 1 -3.243 1.369 0.053 0.00 0.00 +0.049 A ATOM 12 C LIG 1 -3.348 -0.031 0.087 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -2.369 -0.752 0.781 0.00 0.00 +0.015 A BRANCH 10 14 ATOM 14 C LIG 1 -5.253 2.097 -1.308 0.00 0.00 +0.129 C BRANCH 14 15 ATOM 15 C LIG 1 -6.512 2.402 -0.517 0.00 0.00 +0.060 C ATOM 16 C LIG 1 -7.805 1.978 -1.224 0.00 0.00 +0.167 C ATOM 17 O LIG 1 -7.927 0.815 -0.367 0.00 0.00 -0.379 OA ATOM 18 C LIG 1 -6.933 1.366 0.534 0.00 0.00 +0.167 C ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 2 5 BRANCH 3 19 ATOM 19 C LIG 1 1.109 -2.893 2.257 0.00 0.00 +0.140 C BRANCH 19 20 ATOM 20 C LIG 1 2.379 -2.635 1.474 0.00 0.00 -0.019 A ATOM 21 C LIG 1 2.631 -3.241 0.223 0.00 0.00 +0.060 A ATOM 22 C LIG 1 3.819 -2.923 -0.465 0.00 0.00 +0.018 A ATOM 23 C LIG 1 4.743 -2.005 0.056 0.00 0.00 -0.026 A ATOM 24 C LIG 1 4.479 -1.412 1.294 0.00 0.00 +0.005 A ATOM 25 C LIG 1 3.310 -1.718 1.989 0.00 0.00 +0.006 A BRANCH 21 26 ATOM 26 C LIG 1 1.651 -4.216 -0.393 0.00 0.00 +0.418 C ATOM 27 F LIG 1 2.000 -4.641 -1.638 0.00 0.00 -0.166 F ATOM 28 F LIG 1 1.501 -5.344 0.355 0.00 0.00 -0.166 F ATOM 29 F LIG 1 0.398 -3.688 -0.522 0.00 0.00 -0.166 F ENDBRANCH 21 26 BRANCH 23 30 ATOM 30 C LIG 1 5.993 -1.649 -0.706 0.00 0.00 +0.201 C BRANCH 30 31 ATOM 31 S LIG 1 5.627 -0.543 -2.058 0.00 0.00 -0.024 S ATOM 32 O LIG 1 6.882 0.043 -2.494 0.00 0.00 -0.174 OA ATOM 33 O LIG 1 4.767 -1.222 -3.009 0.00 0.00 -0.174 OA BRANCH 31 34 ATOM 34 C LIG 1 4.612 0.788 -1.339 0.00 0.00 +0.131 C ATOM 35 C LIG 1 5.387 1.872 -0.640 0.00 0.00 +0.028 C ATOM 36 C LIG 1 4.792 2.128 -2.000 0.00 0.00 +0.028 C ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 23 30 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 9