REMARK Name = BDB054917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.093 1.053 0.427 0.00 0.00 +0.094 A ATOM 2 S LIG 1 0.186 0.112 1.067 0.00 0.00 -0.063 S ATOM 3 C LIG 1 1.281 0.807 -0.069 0.00 0.00 +0.109 A ATOM 4 N LIG 1 0.736 1.702 -0.873 0.00 0.00 -0.247 NA ATOM 5 C LIG 1 -0.604 1.860 -0.576 0.00 0.00 +0.132 A ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 2.705 0.418 -0.134 0.00 0.00 +0.009 A ATOM 7 C LIG 1 3.475 0.862 -1.223 0.00 0.00 +0.045 A ATOM 8 C LIG 1 4.835 0.524 -1.327 0.00 0.00 +0.151 A ATOM 9 C LIG 1 5.459 -0.250 -0.352 0.00 0.00 +0.118 A ATOM 10 C LIG 1 4.699 -0.706 0.732 0.00 0.00 +0.030 A ATOM 11 C LIG 1 3.342 -0.367 0.842 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 S LIG 1 7.136 -0.816 -0.499 0.00 0.00 -0.004 S ATOM 13 O LIG 1 7.249 -1.991 0.346 0.00 0.00 -0.170 OA ATOM 14 O LIG 1 7.439 -0.916 -1.911 0.00 0.00 -0.170 OA ATOM 15 C LIG 1 8.123 0.459 0.238 0.00 0.00 +0.200 C ENDBRANCH 9 12 BRANCH 8 16 ATOM 16 N LIG 1 5.559 1.083 -2.451 0.00 0.00 +0.058 N ATOM 17 O LIG 1 6.478 1.865 -2.177 0.00 0.00 -0.126 OA ATOM 18 O LIG 1 5.152 0.801 -3.584 0.00 0.00 -0.126 OA ENDBRANCH 8 16 ENDBRANCH 3 6 BRANCH 1 21 ATOM 19 C LIG 1 -3.419 0.605 -1.304 0.00 0.00 +0.132 C ATOM 20 N LIG 1 -3.513 0.884 0.124 0.00 0.00 -0.296 N ATOM 21 C LIG 1 -2.420 0.963 0.997 0.00 0.00 +0.255 C ATOM 22 O LIG 1 -2.591 0.978 2.217 0.00 0.00 -0.269 OA BRANCH 20 23 ATOM 23 C LIG 1 -4.857 1.016 0.683 0.00 0.00 +0.143 C BRANCH 23 24 ATOM 24 C LIG 1 -5.569 -0.310 0.824 0.00 0.00 -0.027 A ATOM 25 C LIG 1 -5.141 -1.252 1.771 0.00 0.00 +0.043 A ATOM 26 C LIG 1 -5.799 -2.471 1.887 0.00 0.00 +0.124 A ATOM 27 F LIG 1 -5.380 -3.364 2.793 0.00 0.00 -0.205 F ATOM 28 C LIG 1 -6.887 -2.779 1.079 0.00 0.00 +0.038 A ATOM 29 C LIG 1 -7.325 -1.851 0.137 0.00 0.00 +0.003 A ATOM 30 C LIG 1 -6.670 -0.623 0.010 0.00 0.00 +0.005 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 21 TORSDOF 6