REMARK Name = BDB048951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.540 0.560 0.902 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -0.237 1.312 1.786 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.718 0.744 2.975 0.00 0.00 -0.027 A ATOM 4 C LIG 1 -0.420 -0.596 3.256 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.349 -1.351 2.369 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.822 -0.778 1.188 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.916 1.202 -0.258 0.00 0.00 -0.456 OA BRANCH 7 13 ATOM 8 C LIG 1 3.106 -0.434 -4.295 0.00 0.00 +0.047 C ATOM 9 C LIG 1 3.195 0.027 -2.866 0.00 0.00 -0.005 A ATOM 10 C LIG 1 4.436 0.071 -2.198 0.00 0.00 +0.125 A ATOM 11 C LIG 1 4.481 0.494 -0.867 0.00 0.00 +0.049 A ATOM 12 C LIG 1 3.312 0.875 -0.202 0.00 0.00 +0.050 A ATOM 13 C LIG 1 2.086 0.810 -0.859 0.00 0.00 +0.129 A ATOM 14 C LIG 1 2.026 0.407 -2.190 0.00 0.00 +0.053 A BRANCH 10 15 ATOM 15 O LIG 1 5.505 -0.334 -2.945 0.00 0.00 -0.475 OA BRANCH 15 16 ATOM 16 C LIG 1 6.864 -0.119 -2.553 0.00 0.00 +0.200 C ATOM 17 C LIG 1 7.185 1.382 -2.477 0.00 0.00 +0.067 C ATOM 18 C LIG 1 7.678 -0.714 -3.719 0.00 0.00 +0.067 C BRANCH 16 19 ATOM 19 C LIG 1 7.321 -0.898 -1.304 0.00 0.00 +0.348 C ATOM 20 O LIG 1 6.757 -1.843 -0.774 0.00 0.00 -0.247 OA BRANCH 19 21 ATOM 21 O LIG 1 8.500 -0.471 -0.801 0.00 0.00 -0.478 OA ATOM 22 H LIG 1 8.663 -1.077 -0.047 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 C LIG 1 -1.623 1.533 3.888 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 N LIG 1 -2.990 1.426 3.432 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -3.191 1.827 2.525 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -3.827 0.440 3.899 0.00 0.00 +0.248 C ATOM 27 O LIG 1 -3.593 -0.213 4.912 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.069 0.168 3.115 0.00 0.00 +0.079 A ATOM 29 C LIG 1 -5.238 0.501 1.763 0.00 0.00 +0.141 A ATOM 30 C LIG 1 -6.436 0.199 1.097 0.00 0.00 +0.059 A ATOM 31 C LIG 1 -7.470 -0.480 1.758 0.00 0.00 +0.058 A ATOM 32 C LIG 1 -7.293 -0.831 3.104 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -6.106 -0.514 3.772 0.00 0.00 +0.017 A BRANCH 31 34 ATOM 34 C LIG 1 -8.765 -0.792 1.047 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -8.620 -0.919 -0.300 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -9.338 -1.951 1.471 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -9.700 0.179 1.234 0.00 0.00 -0.166 F ENDBRANCH 31 34 BRANCH 29 38 ATOM 38 O LIG 1 -4.266 1.190 1.072 0.00 0.00 -0.455 OA BRANCH 38 39 ATOM 39 C LIG 1 -3.611 0.502 0.072 0.00 0.00 +0.128 A ATOM 40 C LIG 1 -3.185 -0.822 0.201 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -2.481 -1.428 -0.842 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -2.194 -0.710 -2.002 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -2.602 0.618 -2.121 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -3.305 1.227 -1.080 0.00 0.00 +0.046 A ENDBRANCH 38 39 ENDBRANCH 29 38 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 12