REMARK Name = BDB006976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.849 -1.907 -0.979 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.409 -2.318 -1.391 0.00 0.00 -0.269 N ATOM 3 C LIG 1 1.620 -1.627 -1.575 0.00 0.00 +0.043 A ATOM 4 C LIG 1 2.631 -2.534 -1.882 0.00 0.00 -0.001 A ATOM 5 C LIG 1 3.907 -2.068 -2.098 0.00 0.00 +0.117 A ATOM 6 N LIG 1 4.215 -0.756 -2.040 0.00 0.00 -0.259 NA ATOM 7 C LIG 1 3.217 0.126 -1.757 0.00 0.00 +0.047 A ATOM 8 C LIG 1 2.130 -3.953 -1.907 0.00 0.00 +0.009 C ATOM 9 C LIG 1 2.638 -4.724 -0.683 0.00 0.00 +0.017 C ATOM 10 C LIG 1 2.499 -4.689 -3.197 0.00 0.00 +0.017 C ATOM 11 C LIG 1 1.896 -0.275 -1.539 0.00 0.00 +0.047 A ATOM 12 C LIG 1 0.605 -3.713 -1.818 0.00 0.00 +0.124 C ATOM 13 O LIG 1 -1.816 -2.664 -1.126 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -0.982 -0.533 -0.292 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 -3.271 -2.216 3.789 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -3.404 -1.274 2.593 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -3.640 0.095 3.093 0.00 0.00 -0.310 NA ATOM 18 H LIG 1 -4.538 0.116 3.576 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -3.693 1.019 1.945 0.00 0.00 +0.109 C ATOM 20 C LIG 1 -2.424 0.968 1.054 0.00 0.00 +0.158 C ATOM 21 N LIG 1 -2.206 -0.426 0.541 0.00 0.00 -0.280 NA ATOM 22 C LIG 1 -2.141 -1.354 1.696 0.00 0.00 +0.104 C BRANCH 20 23 ATOM 23 C LIG 1 -2.628 2.001 -0.088 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -2.338 3.347 0.174 0.00 0.00 -0.306 N ATOM 25 C LIG 1 -2.103 3.909 1.498 0.00 0.00 +0.131 C ATOM 26 C LIG 1 -2.667 4.314 -0.863 0.00 0.00 +0.131 C ATOM 27 O LIG 1 -3.039 1.659 -1.201 0.00 0.00 -0.274 OA ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 28 ATOM 28 C LIG 1 3.605 1.591 -1.771 0.00 0.00 +0.093 C BRANCH 28 29 ATOM 29 C LIG 1 2.963 2.444 -0.702 0.00 0.00 -0.006 A ATOM 30 C LIG 1 3.320 2.289 0.644 0.00 0.00 +0.130 A ATOM 31 F LIG 1 4.251 1.389 0.988 0.00 0.00 -0.205 F ATOM 32 C LIG 1 2.725 3.047 1.644 0.00 0.00 +0.077 A ATOM 33 C LIG 1 1.761 3.980 1.293 0.00 0.00 +0.126 A ATOM 34 F LIG 1 1.171 4.712 2.247 0.00 0.00 -0.205 F ATOM 35 C LIG 1 1.390 4.165 -0.035 0.00 0.00 +0.039 A ATOM 36 C LIG 1 1.988 3.397 -1.035 0.00 0.00 +0.009 A ENDBRANCH 28 29 ENDBRANCH 7 28 TORSDOF 5