REMARK Name = BDB052756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.455 0.961 -1.285 0.00 0.00 +0.033 C ATOM 2 C LIG 1 -1.430 -0.236 -1.148 0.00 0.00 +0.096 C ATOM 3 C LIG 1 -2.558 -0.172 -2.198 0.00 0.00 +0.094 C ATOM 4 N LIG 1 -3.011 1.205 -2.441 0.00 0.00 -0.315 NA ATOM 5 H LIG 1 -3.249 1.617 -1.532 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -1.941 2.024 -3.027 0.00 0.00 +0.081 C ATOM 7 C LIG 1 -0.520 1.544 -2.705 0.00 0.00 +0.024 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 3.509 -0.217 0.043 0.00 0.00 +0.121 A ATOM 9 C LIG 1 2.679 0.546 0.863 0.00 0.00 +0.046 A ATOM 10 C LIG 1 1.408 0.925 0.418 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.947 0.556 -0.855 0.00 0.00 -0.043 A ATOM 12 C LIG 1 1.783 -0.222 -1.666 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.051 -0.604 -1.217 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 4.764 -0.658 0.361 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 5.368 -0.086 1.525 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 6.814 -0.572 1.632 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 7.593 0.007 0.571 0.00 0.00 -0.486 OA BRANCH 17 23 ATOM 18 C LIG 1 12.616 1.985 2.377 0.00 0.00 +0.044 C ATOM 19 C LIG 1 11.302 1.462 1.875 0.00 0.00 -0.047 A ATOM 20 C LIG 1 10.229 2.332 1.645 0.00 0.00 +0.027 A ATOM 21 C LIG 1 8.995 1.836 1.210 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 7.717 2.966 0.933 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 8.808 0.461 1.022 0.00 0.00 +0.157 A ATOM 24 C LIG 1 9.883 -0.410 1.238 0.00 0.00 +0.084 A ATOM 25 CL LIG 1 9.749 -2.113 0.977 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 11.117 0.088 1.675 0.00 0.00 +0.027 A ENDBRANCH 17 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -2.086 -0.260 0.235 0.00 0.00 +0.221 C ATOM 28 N LIG 1 -2.387 -1.504 0.791 0.00 0.00 -0.294 N ATOM 29 O LIG 1 -2.439 0.797 0.771 0.00 0.00 -0.275 OA BRANCH 28 30 ATOM 30 C LIG 1 -1.993 -2.766 0.211 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -1.527 -3.929 1.052 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -0.545 -3.196 0.197 0.00 0.00 +0.024 C ENDBRANCH 28 30 BRANCH 28 33 ATOM 33 C LIG 1 -3.348 -1.546 1.903 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -4.742 -1.909 1.433 0.00 0.00 -0.012 A ATOM 35 C LIG 1 -5.408 -3.079 1.822 0.00 0.00 +0.046 A ATOM 36 CL LIG 1 -4.712 -4.226 2.911 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 -6.685 -3.364 1.328 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -7.312 -2.494 0.434 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -6.673 -1.319 0.032 0.00 0.00 -0.046 A ATOM 40 C LIG 1 -5.402 -1.033 0.546 0.00 0.00 +0.010 A BRANCH 39 41 ATOM 41 C LIG 1 -7.325 -0.388 -0.966 0.00 0.00 +0.050 C BRANCH 41 42 ATOM 42 C LIG 1 -7.678 0.978 -0.359 0.00 0.00 +0.085 C BRANCH 42 43 ATOM 43 N LIG 1 -8.423 1.855 -1.270 0.00 0.00 -0.311 NA ATOM 44 H LIG 1 -8.708 2.690 -0.745 0.00 0.00 +0.122 HD BRANCH 43 45 ATOM 45 C LIG 1 -7.651 2.306 -2.450 0.00 0.00 +0.153 C BRANCH 45 46 ATOM 46 C LIG 1 -6.398 3.158 -2.194 0.00 0.00 +0.355 C ATOM 47 F LIG 1 -6.717 4.206 -1.387 0.00 0.00 -0.208 F ATOM 48 F LIG 1 -5.962 3.691 -3.364 0.00 0.00 -0.208 F ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 2 27 TORSDOF 15