REMARK Name = BDB030132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.442 0.384 0.029 0.00 0.00 +0.262 C ATOM 2 N LIG 1 -1.368 0.897 -0.863 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -1.089 1.253 -1.780 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -0.789 -0.317 0.977 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.304 0.540 0.592 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.933 0.272 0.749 0.00 0.00 +0.026 A ATOM 7 C LIG 1 0.992 0.705 -0.199 0.00 0.00 +0.075 A ATOM 8 C LIG 1 1.435 1.413 -1.314 0.00 0.00 +0.154 A ATOM 9 F LIG 1 0.560 1.834 -2.243 0.00 0.00 -0.203 F ATOM 10 C LIG 1 2.792 1.687 -1.481 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 3.340 2.565 -2.858 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 3.724 1.256 -0.536 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 7.411 -0.616 3.138 0.00 0.00 +0.150 C ATOM 14 N LIG 1 6.044 -0.435 2.721 0.00 0.00 -0.339 N ATOM 15 C LIG 1 5.620 0.121 1.546 0.00 0.00 +0.115 A ATOM 16 C LIG 1 4.242 0.075 1.603 0.00 0.00 +0.089 A ATOM 17 N LIG 1 3.837 -0.498 2.788 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 4.941 -0.794 3.436 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -2.773 0.286 -0.793 0.00 0.00 -0.106 NA ATOM 20 H LIG 1 -2.858 -0.304 0.051 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 -3.168 -0.695 -2.150 0.00 0.00 +0.091 S ATOM 22 O LIG 1 -2.763 -2.052 -1.851 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 -2.661 0.001 -3.319 0.00 0.00 -0.150 OA BRANCH 21 24 ATOM 24 C LIG 1 -4.949 -0.624 -2.175 0.00 0.00 +0.198 A ATOM 25 N LIG 1 -5.532 -0.791 -0.955 0.00 0.00 -0.193 NA ATOM 26 C LIG 1 -6.869 -0.716 -0.964 0.00 0.00 +0.214 A ATOM 27 C LIG 1 -7.653 -0.481 -2.077 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -7.014 -0.305 -3.303 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -5.626 -0.374 -3.362 0.00 0.00 +0.049 A BRANCH 26 30 ATOM 30 O LIG 1 -7.446 -0.893 0.250 0.00 0.00 -0.492 OA ATOM 31 H LIG 1 -6.660 -1.045 0.804 0.00 0.00 +0.294 HD ENDBRANCH 26 30 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6