REMARK Name = BDB005485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.724 -0.662 0.949 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.949 -0.184 -0.113 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.340 -0.417 0.252 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.707 -0.225 -0.269 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.484 -0.775 0.882 0.00 0.00 -0.250 N ATOM 6 C LIG 1 1.656 -1.282 1.924 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.960 -1.889 2.936 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.312 -0.998 1.477 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.955 -1.141 1.925 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.907 -0.836 0.890 0.00 0.00 +0.074 A ATOM 11 C LIG 1 4.647 -0.768 2.083 0.00 0.00 +0.163 A ATOM 12 F LIG 1 4.032 -0.516 3.249 0.00 0.00 -0.202 F ATOM 13 C LIG 1 6.043 -0.841 2.070 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 6.943 -0.737 3.536 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 6.729 -0.972 0.865 0.00 0.00 +0.023 A ATOM 16 C LIG 1 6.015 -1.012 -0.330 0.00 0.00 +0.003 A ATOM 17 C LIG 1 4.618 -0.937 -0.317 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 2.035 1.226 -0.575 0.00 0.00 -0.021 A ATOM 19 C LIG 1 2.045 2.208 0.432 0.00 0.00 +0.007 A ATOM 20 C LIG 1 2.338 3.540 0.128 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.623 3.903 -1.185 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 2.979 5.543 -1.563 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.619 2.946 -2.197 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.327 1.613 -1.894 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 -4.022 -1.556 0.485 0.00 0.00 +0.230 A ATOM 26 C LIG 1 -3.174 -0.619 1.042 0.00 0.00 +0.097 A ATOM 27 C LIG 1 -3.813 0.348 1.785 0.00 0.00 +0.131 A ATOM 28 N LIG 1 -5.154 0.440 1.912 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 -5.874 -0.510 1.311 0.00 0.00 +0.216 A ATOM 30 N LIG 1 -5.368 -1.503 0.578 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 -7.245 -0.429 1.418 0.00 0.00 -0.327 N ATOM 32 H LIG 1 -7.525 0.516 1.637 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -7.693 -0.888 0.639 0.00 0.00 +0.145 HD ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 -4.357 -3.632 -0.552 0.00 0.00 +0.279 C ATOM 35 O LIG 1 -3.450 -2.574 -0.259 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 -1.361 0.506 -1.331 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -2.269 -0.313 -2.244 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -1.937 1.893 -1.050 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6