REMARK Name = BDB048945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.553 0.078 0.171 0.00 0.00 +0.131 A ATOM 2 C LIG 1 0.246 0.209 -0.969 0.00 0.00 +0.052 A ATOM 3 C LIG 1 1.133 1.293 -1.112 0.00 0.00 -0.021 A ATOM 4 C LIG 1 1.218 2.220 -0.064 0.00 0.00 +0.044 A ATOM 5 C LIG 1 0.430 2.066 1.076 0.00 0.00 +0.127 A ATOM 6 F LIG 1 0.539 2.957 2.071 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.449 1.001 1.210 0.00 0.00 +0.084 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.006 1.371 -2.351 0.00 0.00 +0.101 C ATOM 9 C LIG 1 2.272 2.796 -2.842 0.00 0.00 +0.033 C BRANCH 8 10 ATOM 10 N LIG 1 3.249 0.672 -2.083 0.00 0.00 -0.304 N ATOM 11 H LIG 1 3.670 0.789 -1.173 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 4.008 0.110 -3.088 0.00 0.00 +0.251 C ATOM 13 O LIG 1 3.655 0.160 -4.263 0.00 0.00 -0.270 OA BRANCH 12 14 ATOM 14 C LIG 1 5.254 -0.495 -2.633 0.00 0.00 +0.078 A ATOM 15 C LIG 1 5.536 -1.224 -1.483 0.00 0.00 -0.023 A ATOM 16 C LIG 1 4.530 -1.628 -0.447 0.00 0.00 +0.046 C ATOM 17 C LIG 1 6.944 -1.571 -1.402 0.00 0.00 -0.006 A ATOM 18 C LIG 1 7.650 -1.139 -2.527 0.00 0.00 +0.020 A ATOM 19 C LIG 1 9.033 -1.372 -2.676 0.00 0.00 +0.017 A ATOM 20 C LIG 1 9.719 -2.052 -1.668 0.00 0.00 +0.021 A ATOM 21 C LIG 1 9.042 -2.490 -0.540 0.00 0.00 +0.042 A ATOM 22 CL LIG 1 9.897 -3.326 0.698 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 7.670 -2.263 -0.396 0.00 0.00 +0.029 A ATOM 24 S LIG 1 6.626 -0.329 -3.636 0.00 0.00 -0.083 S ENDBRANCH 12 14 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 O LIG 1 -1.365 -1.033 0.230 0.00 0.00 -0.456 OA BRANCH 25 30 ATOM 26 C LIG 1 -4.806 0.253 0.773 0.00 0.00 -0.041 A ATOM 27 C LIG 1 -5.258 -0.688 1.724 0.00 0.00 -0.043 A ATOM 28 C LIG 1 -4.383 -1.704 2.154 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -3.087 -1.797 1.650 0.00 0.00 +0.046 A ATOM 30 C LIG 1 -2.639 -0.866 0.721 0.00 0.00 +0.129 A ATOM 31 C LIG 1 -3.497 0.139 0.267 0.00 0.00 +0.050 A BRANCH 26 33 ATOM 32 C LIG 1 -6.433 0.948 -1.018 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -5.678 1.367 0.236 0.00 0.00 +0.032 C ENDBRANCH 26 33 BRANCH 27 34 ATOM 34 C LIG 1 -6.646 -0.646 2.326 0.00 0.00 +0.046 C BRANCH 34 35 ATOM 35 C LIG 1 -6.684 0.194 3.601 0.00 0.00 +0.125 C BRANCH 35 36 ATOM 36 C LIG 1 -8.075 0.250 4.163 0.00 0.00 +0.305 C ATOM 37 O LIG 1 -9.055 -0.365 3.780 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -8.161 1.091 5.213 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -9.100 1.037 5.490 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 10