REMARK Name = BDB040146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.848 0.297 -0.987 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.214 0.915 -1.649 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.266 1.511 -2.709 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.403 0.739 -0.803 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.698 1.169 -1.035 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -3.662 0.902 -0.054 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -3.285 0.197 1.110 0.00 0.00 +0.140 A ATOM 8 C LIG 1 -1.979 -0.259 1.322 0.00 0.00 +0.096 A ATOM 9 F LIG 1 -4.221 -0.052 2.039 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -1.036 0.039 0.342 0.00 0.00 -0.003 A ATOM 11 C LIG 1 0.421 -0.290 0.278 0.00 0.00 +0.150 C ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 4.526 -0.559 -1.025 0.00 0.00 -0.039 A ATOM 13 C LIG 1 3.158 -0.471 -0.675 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.199 0.232 -1.426 0.00 0.00 +0.037 A ATOM 15 C LIG 1 2.633 0.863 -2.591 0.00 0.00 +0.023 A ATOM 16 C LIG 1 3.974 0.806 -2.976 0.00 0.00 +0.002 A ATOM 17 C LIG 1 4.902 0.112 -2.200 0.00 0.00 +0.004 A BRANCH 12 18 ATOM 18 C LIG 1 5.589 -1.355 -0.090 0.00 0.00 +0.013 C ATOM 19 C LIG 1 5.146 -2.747 0.490 0.00 0.00 +0.087 C ATOM 20 C LIG 1 5.830 -3.422 -0.711 0.00 0.00 +0.251 C ATOM 21 F LIG 1 6.497 -4.565 -0.441 0.00 0.00 -0.206 F ATOM 22 F LIG 1 5.029 -3.682 -1.771 0.00 0.00 -0.206 F ATOM 23 C LIG 1 6.708 -2.161 -0.839 0.00 0.00 +0.087 C BRANCH 18 24 ATOM 24 C LIG 1 6.188 -0.394 0.962 0.00 0.00 +0.088 C BRANCH 24 27 ATOM 25 C LIG 1 6.164 2.423 2.274 0.00 0.00 +0.151 C ATOM 26 N LIG 1 5.198 1.381 2.489 0.00 0.00 -0.320 N ATOM 27 C LIG 1 5.185 0.123 1.940 0.00 0.00 +0.134 A ATOM 28 N LIG 1 4.154 -0.534 2.438 0.00 0.00 -0.135 NA ATOM 29 N LIG 1 3.459 0.314 3.264 0.00 0.00 -0.138 NA ATOM 30 C LIG 1 4.100 1.458 3.288 0.00 0.00 +0.224 A ENDBRANCH 24 27 ENDBRANCH 18 24 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 8 31 ATOM 31 C LIG 1 -1.647 -1.008 2.576 0.00 0.00 +0.420 C ATOM 32 F LIG 1 -2.639 -1.840 2.994 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.548 -1.802 2.440 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -1.381 -0.177 3.620 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 -5.100 1.317 -0.252 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 N LIG 1 -5.866 0.230 -0.865 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 -5.656 -0.635 -0.364 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 -7.307 0.533 -0.925 0.00 0.00 +0.017 C ATOM 39 C LIG 1 -7.948 0.360 0.482 0.00 0.00 +0.022 C ATOM 40 C LIG 1 -9.037 -0.504 -0.184 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -8.037 -0.785 -1.327 0.00 0.00 +0.022 C ATOM 42 C LIG 1 -7.676 1.765 -1.732 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 8