REMARK Name = BDB029804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.318 -1.382 0.423 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -2.137 -1.155 -0.296 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -0.987 -1.926 -0.056 0.00 0.00 +0.075 A ATOM 4 C LIG 1 -1.034 -2.933 0.907 0.00 0.00 +0.154 A ATOM 5 F LIG 1 0.054 -3.678 1.160 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -2.209 -3.172 1.619 0.00 0.00 +0.077 A ATOM 7 CL LIG 1 -2.269 -4.416 2.808 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 -3.349 -2.403 1.379 0.00 0.00 +0.033 A ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -6.404 2.525 -0.236 0.00 0.00 +0.086 C ATOM 10 C LIG 1 -5.912 1.127 -0.133 0.00 0.00 +0.107 A ATOM 11 N LIG 1 -4.620 0.785 0.203 0.00 0.00 -0.331 N ATOM 12 C LIG 1 -3.577 1.716 0.569 0.00 0.00 +0.150 C ATOM 13 C LIG 1 -4.516 -0.592 0.162 0.00 0.00 +0.068 A ATOM 14 C LIG 1 -5.795 -1.010 -0.159 0.00 0.00 +0.139 A ATOM 15 N LIG 1 -6.639 0.050 -0.341 0.00 0.00 -0.240 NA ENDBRANCH 1 13 BRANCH 3 16 ATOM 16 C LIG 1 0.237 -1.622 -0.843 0.00 0.00 +0.262 C ATOM 17 N LIG 1 1.316 -2.472 -0.709 0.00 0.00 -0.228 N ATOM 18 H LIG 1 1.386 -3.170 0.035 0.00 0.00 +0.171 HD ATOM 19 O LIG 1 0.271 -0.633 -1.573 0.00 0.00 -0.269 OA BRANCH 17 20 ATOM 20 N LIG 1 2.609 -2.082 -1.367 0.00 0.00 -0.112 NA ATOM 21 H LIG 1 2.520 -1.588 -2.262 0.00 0.00 +0.171 HD BRANCH 20 22 ATOM 22 S LIG 1 3.834 -1.488 -0.356 0.00 0.00 +0.047 S ATOM 23 O LIG 1 3.728 -2.232 0.884 0.00 0.00 -0.157 OA ATOM 24 O LIG 1 5.055 -1.482 -1.128 0.00 0.00 -0.157 OA BRANCH 22 25 ATOM 25 C LIG 1 3.308 0.220 -0.035 0.00 0.00 +0.149 C ATOM 26 C LIG 1 4.201 0.864 1.044 0.00 0.00 +0.028 C ATOM 27 C LIG 1 4.978 2.088 0.562 0.00 0.00 +0.002 C ATOM 28 C LIG 1 5.604 1.839 -0.800 0.00 0.00 +0.000 C ATOM 29 C LIG 1 4.559 1.526 -1.868 0.00 0.00 +0.002 C ATOM 30 C LIG 1 3.212 1.067 -1.307 0.00 0.00 +0.028 C ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 3 16 TORSDOF 5