REMARK Name = BDB030346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.686 -1.918 0.738 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.531 -2.202 -0.331 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -1.627 -3.463 -0.780 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.263 -1.196 -0.962 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -3.012 -1.545 -2.020 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.179 0.149 -0.556 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.268 0.449 0.488 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.572 -0.582 1.149 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.029 1.863 0.905 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -1.852 2.744 0.683 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 0.168 2.165 1.496 0.00 0.00 -0.325 N ATOM 12 H LIG 1 0.354 3.148 1.649 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 0.996 1.574 1.420 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -2.925 1.176 -1.186 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -2.666 2.114 -0.847 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.235 1.212 -1.715 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -4.611 2.317 -2.502 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -3.733 3.314 -2.700 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -5.870 2.420 -3.089 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -6.790 1.396 -2.896 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -8.674 1.520 -3.760 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -6.451 0.286 -2.122 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.180 0.197 -1.539 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.144 -3.004 1.384 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 3.710 -1.770 1.598 0.00 0.00 +0.173 A ATOM 26 C LIG 1 2.416 -2.103 1.982 0.00 0.00 +0.168 A ATOM 27 F LIG 1 1.923 -1.662 3.149 0.00 0.00 -0.202 F ATOM 28 C LIG 1 1.613 -2.819 1.099 0.00 0.00 -0.003 A ATOM 29 C LIG 1 2.175 -3.227 -0.116 0.00 0.00 +0.026 A ATOM 30 C LIG 1 3.487 -2.866 -0.400 0.00 0.00 +0.113 A ATOM 31 N LIG 1 4.261 -2.120 0.420 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 4.473 -0.844 2.351 0.00 0.00 -0.202 N ATOM 33 H LIG 1 4.353 -0.939 3.360 0.00 0.00 +0.175 HD BRANCH 32 34 ATOM 34 S LIG 1 4.181 0.765 1.934 0.00 0.00 +0.044 S ATOM 35 O LIG 1 4.604 1.534 3.086 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 2.830 0.902 1.423 0.00 0.00 -0.155 OA BRANCH 34 38 ATOM 37 C LIG 1 5.364 2.477 0.164 0.00 0.00 +0.030 C ATOM 38 C LIG 1 5.367 1.031 0.619 0.00 0.00 +0.185 C ENDBRANCH 34 38 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 8