REMARK Name = BDB030396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.975 0.757 -0.290 0.00 0.00 +0.063 A ATOM 2 C LIG 1 3.230 0.513 -0.875 0.00 0.00 +0.082 A ATOM 3 C LIG 1 3.290 0.502 -2.276 0.00 0.00 +0.180 A ATOM 4 F LIG 1 4.479 0.309 -2.872 0.00 0.00 -0.200 F ATOM 5 C LIG 1 2.151 0.662 -3.062 0.00 0.00 +0.164 A ATOM 6 F LIG 1 2.269 0.625 -4.398 0.00 0.00 -0.202 F ATOM 7 C LIG 1 0.896 0.854 -2.481 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.820 0.915 -1.081 0.00 0.00 +0.022 A ENDROOT BRANCH 1 11 ATOM 9 N LIG 1 2.232 2.025 1.787 0.00 0.00 -0.191 N ATOM 10 H LIG 1 1.799 2.179 2.692 0.00 0.00 +0.183 HD ATOM 11 C LIG 1 1.791 0.878 1.169 0.00 0.00 +0.269 C ATOM 12 O LIG 1 1.242 -0.026 1.792 0.00 0.00 -0.268 OA BRANCH 9 14 ATOM 13 C LIG 1 3.644 3.719 1.136 0.00 0.00 +0.226 C ATOM 14 O LIG 1 2.337 3.178 0.972 0.00 0.00 -0.283 OA ENDBRANCH 9 14 ENDBRANCH 1 11 BRANCH 2 15 ATOM 15 N LIG 1 4.438 0.327 -0.139 0.00 0.00 -0.309 N ATOM 16 H LIG 1 5.187 0.112 -0.805 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 4.579 -0.561 0.962 0.00 0.00 +0.067 A ATOM 18 C LIG 1 3.970 -1.826 1.011 0.00 0.00 +0.145 A ATOM 19 F LIG 1 3.183 -2.237 0.005 0.00 0.00 -0.204 F ATOM 20 C LIG 1 4.185 -2.697 2.076 0.00 0.00 +0.054 A ATOM 21 C LIG 1 5.048 -2.318 3.101 0.00 0.00 +0.016 A ATOM 22 I LIG 1 5.382 -3.603 4.698 0.00 0.00 -0.044 I ATOM 23 C LIG 1 5.703 -1.086 3.053 0.00 0.00 +0.016 A ATOM 24 C LIG 1 5.479 -0.219 1.979 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 2 15 BRANCH 7 25 ATOM 25 C LIG 1 -0.329 1.035 -3.347 0.00 0.00 +0.076 C BRANCH 25 26 ATOM 26 C LIG 1 -1.471 0.118 -2.985 0.00 0.00 -0.006 A ATOM 27 C LIG 1 -2.623 0.627 -2.381 0.00 0.00 +0.149 A ATOM 28 F LIG 1 -2.746 1.951 -2.195 0.00 0.00 -0.203 F ATOM 29 C LIG 1 -3.659 -0.219 -1.970 0.00 0.00 +0.083 A ATOM 30 C LIG 1 -3.568 -1.588 -2.205 0.00 0.00 +0.027 A ATOM 31 C LIG 1 -2.432 -2.109 -2.828 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -1.387 -1.264 -3.210 0.00 0.00 +0.007 A BRANCH 29 33 ATOM 33 N LIG 1 -4.814 0.306 -1.296 0.00 0.00 -0.217 N ATOM 34 H LIG 1 -5.172 1.140 -1.773 0.00 0.00 +0.173 HD BRANCH 33 35 ATOM 35 S LIG 1 -4.578 0.808 0.323 0.00 0.00 +0.049 S ATOM 36 O LIG 1 -5.532 1.885 0.498 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 -3.168 1.023 0.568 0.00 0.00 -0.155 OA BRANCH 35 38 ATOM 38 C LIG 1 -5.099 -0.495 1.473 0.00 0.00 +0.104 C ATOM 39 C LIG 1 -4.415 -1.825 1.305 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -5.856 -1.655 0.886 0.00 0.00 +0.033 C ATOM 41 C LIG 1 -5.393 0.038 2.829 0.00 0.00 +0.037 C ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 25 26 ENDBRANCH 7 25 TORSDOF 9