REMARK Name = BDB030383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.182 1.082 -2.548 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.829 2.318 -2.523 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.434 3.285 -3.365 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.886 2.569 -1.646 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.484 3.770 -1.712 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.350 1.592 -0.751 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.697 0.338 -0.775 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.653 0.081 -1.685 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.134 -0.747 0.147 0.00 0.00 +0.246 C ATOM 10 N LIG 1 -1.139 -1.556 0.666 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -0.159 -1.274 0.575 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -3.326 -0.861 0.421 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -1.436 -2.582 1.616 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -1.744 -3.979 1.155 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -0.459 -3.696 1.875 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -3.387 1.841 0.175 0.00 0.00 -0.309 N ATOM 17 H LIG 1 -3.871 0.985 0.477 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -3.706 2.952 0.978 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.951 2.982 1.632 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -5.785 1.938 1.504 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -5.354 4.059 2.419 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -4.502 5.147 2.560 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -5.074 6.764 3.730 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -3.263 5.155 1.920 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -2.873 4.064 1.131 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 26 ATOM 26 C LIG 1 0.962 0.858 -3.517 0.00 0.00 +0.076 C BRANCH 26 30 ATOM 27 C LIG 1 3.580 -0.810 -1.309 0.00 0.00 +0.083 A ATOM 28 C LIG 1 2.725 0.146 -1.862 0.00 0.00 +0.149 A ATOM 29 F LIG 1 2.543 1.309 -1.216 0.00 0.00 -0.203 F ATOM 30 C LIG 1 2.010 -0.118 -3.034 0.00 0.00 -0.006 A ATOM 31 C LIG 1 2.229 -1.335 -3.693 0.00 0.00 +0.007 A ATOM 32 C LIG 1 3.113 -2.280 -3.160 0.00 0.00 +0.002 A ATOM 33 C LIG 1 3.771 -2.030 -1.954 0.00 0.00 +0.027 A BRANCH 27 34 ATOM 34 N LIG 1 4.125 -0.608 0.001 0.00 0.00 -0.218 N ATOM 35 H LIG 1 4.449 0.353 0.154 0.00 0.00 +0.173 HD BRANCH 34 36 ATOM 36 S LIG 1 3.059 -0.973 1.280 0.00 0.00 +0.043 S ATOM 37 O LIG 1 3.344 -0.004 2.316 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 1.712 -1.143 0.769 0.00 0.00 -0.155 OA BRANCH 36 40 ATOM 39 C LIG 1 5.117 -2.536 2.255 0.00 0.00 +0.030 C ATOM 40 C LIG 1 3.668 -2.565 1.818 0.00 0.00 +0.185 C ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 9