REMARK Name = BDB037369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.548 -1.881 -0.288 0.00 0.00 +0.105 A ATOM 2 C LIG 1 -1.286 -0.617 0.321 0.00 0.00 +0.030 A ATOM 3 C LIG 1 -0.771 -0.184 1.655 0.00 0.00 +0.084 C ATOM 4 C LIG 1 -0.132 1.216 1.567 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -0.906 2.210 0.678 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -1.555 1.721 -0.475 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -0.774 3.423 0.878 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.702 0.327 -0.608 0.00 0.00 +0.136 A ATOM 9 N LIG 1 -2.284 -0.412 -1.639 0.00 0.00 -0.217 N ATOM 10 N LIG 1 -1.870 -1.702 -1.578 0.00 0.00 -0.164 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.166 -1.230 2.248 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.246 -1.793 1.539 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.094 -2.724 2.142 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.879 -3.091 3.462 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.692 -3.986 4.040 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.834 -2.544 4.193 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.015 -1.613 3.591 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -3.298 -0.086 -2.576 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.315 0.812 -2.241 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.324 1.100 -3.163 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.333 0.472 -4.408 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.347 -0.460 -4.728 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.337 -0.752 -3.809 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 1.246 1.240 1.044 0.00 0.00 -0.299 N ATOM 25 H LIG 1 1.359 1.261 0.039 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.309 1.588 1.850 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.204 1.815 3.049 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.636 1.699 1.185 0.00 0.00 +0.037 A ATOM 29 C LIG 1 3.970 0.938 0.056 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.240 1.058 -0.536 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.166 1.959 0.015 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.840 2.706 1.147 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.582 2.572 1.734 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 5.584 0.247 -1.760 0.00 0.00 +0.417 C ATOM 35 F LIG 1 5.072 0.793 -2.897 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.923 0.119 -1.972 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.091 -1.022 -1.703 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.786 -4.198 -0.325 0.00 0.00 +0.026 C ATOM 39 C LIG 1 -1.437 -3.194 0.294 0.00 0.00 +0.079 C BRANCH 39 40 ATOM 40 C LIG 1 -2.143 -3.448 1.582 0.00 0.00 +0.338 C ATOM 41 O LIG 1 -2.883 -2.667 2.159 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -1.903 -4.665 2.109 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -2.416 -4.665 2.943 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 BRANCH 6 44 ATOM 44 C LIG 1 -1.792 2.704 -1.540 0.00 0.00 +0.112 C ATOM 45 C LIG 1 -2.866 3.739 -1.221 0.00 0.00 +0.025 C ENDBRANCH 6 44 TORSDOF 9