REMARK Name = BDB058957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.150 0.911 -0.583 0.00 0.00 +0.044 A ATOM 2 C LIG 1 -2.144 0.397 -1.389 0.00 0.00 +0.173 A ATOM 3 O LIG 1 -3.244 1.192 -1.316 0.00 0.00 -0.354 OA ATOM 4 N LIG 1 -3.003 2.237 -0.446 0.00 0.00 -0.077 NA ATOM 5 C LIG 1 -1.754 2.062 0.004 0.00 0.00 +0.121 A ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -2.255 -0.749 -2.278 0.00 0.00 +0.028 A ATOM 7 C LIG 1 -2.217 -2.088 -1.796 0.00 0.00 -0.007 A ATOM 8 C LIG 1 -2.261 -3.146 -2.739 0.00 0.00 -0.017 A ATOM 9 C LIG 1 -2.211 -4.480 -2.301 0.00 0.00 +0.008 A ATOM 10 C LIG 1 -2.127 -4.789 -0.945 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -2.101 -3.768 -0.005 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -2.362 -2.860 -4.109 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.424 -1.546 -4.565 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -2.149 -2.436 -0.424 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -2.369 -0.497 -3.655 0.00 0.00 +0.012 A ENDBRANCH 2 6 BRANCH 5 16 ATOM 16 C LIG 1 -1.177 2.995 0.963 0.00 0.00 +0.034 A ATOM 17 C LIG 1 -0.558 4.183 0.517 0.00 0.00 +0.065 A ATOM 18 C LIG 1 -0.019 5.071 1.470 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -0.084 4.786 2.833 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -0.692 3.612 3.268 0.00 0.00 +0.021 A ATOM 21 C LIG 1 -1.239 2.720 2.342 0.00 0.00 +0.051 A ATOM 22 CL LIG 1 -1.979 1.283 2.970 0.00 0.00 -0.083 Cl BRANCH 17 23 ATOM 23 C LIG 1 -0.465 4.525 -0.951 0.00 0.00 +0.418 C ATOM 24 F LIG 1 -1.666 4.817 -1.515 0.00 0.00 -0.166 F ATOM 25 F LIG 1 0.324 5.613 -1.193 0.00 0.00 -0.166 F ATOM 26 F LIG 1 0.081 3.523 -1.697 0.00 0.00 -0.166 F ENDBRANCH 17 23 ENDBRANCH 5 16 BRANCH 1 27 ATOM 27 C LIG 1 0.238 0.404 -0.399 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 N LIG 1 0.629 0.178 0.989 0.00 0.00 -0.340 N ATOM 29 H LIG 1 -0.127 -0.210 1.550 0.00 0.00 +0.146 HD BRANCH 28 33 ATOM 30 C LIG 1 4.360 -1.416 2.125 0.00 0.00 +0.059 A ATOM 31 C LIG 1 3.299 -1.361 3.027 0.00 0.00 +0.017 A ATOM 32 C LIG 1 2.067 -0.844 2.616 0.00 0.00 +0.024 A ATOM 33 C LIG 1 1.863 -0.388 1.304 0.00 0.00 +0.027 A ATOM 34 C LIG 1 2.959 -0.397 0.433 0.00 0.00 +0.024 A ATOM 35 C LIG 1 4.199 -0.915 0.831 0.00 0.00 +0.017 A BRANCH 30 37 ATOM 36 O LIG 1 6.117 -1.753 3.691 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 5.655 -1.966 2.584 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 6.243 -2.760 1.665 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 5.679 -2.979 0.900 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 8