REMARK Name = BDB040241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.072 -0.930 0.111 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.088 -1.539 0.606 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.314 -2.692 0.924 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.108 -0.488 0.719 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.417 -0.594 1.150 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.201 0.569 1.171 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.642 1.796 0.740 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.305 1.887 0.304 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.552 0.716 0.303 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.131 0.495 -0.103 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.672 -1.409 -0.942 0.00 0.00 -0.039 A ATOM 12 C LIG 1 2.419 -0.829 -0.624 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.307 -1.574 -0.181 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.469 -2.953 -0.044 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.688 -3.564 -0.337 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.769 -2.802 -0.774 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.952 -0.502 -1.424 0.00 0.00 +0.013 C ATOM 18 C LIG 1 4.613 0.641 -2.453 0.00 0.00 +0.087 C ATOM 19 C LIG 1 4.982 -0.330 -3.591 0.00 0.00 +0.251 C ATOM 20 F LIG 1 3.939 -1.007 -4.127 0.00 0.00 -0.206 F ATOM 21 F LIG 1 5.660 0.207 -4.629 0.00 0.00 -0.206 F ATOM 22 C LIG 1 5.826 -1.126 -2.576 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 5.698 -0.091 -0.135 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 7.706 0.452 2.137 0.00 0.00 +0.151 C ATOM 25 N LIG 1 7.830 0.912 0.780 0.00 0.00 -0.320 N ATOM 26 C LIG 1 6.960 0.693 -0.260 0.00 0.00 +0.134 A ATOM 27 N LIG 1 7.438 1.300 -1.327 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 8.623 1.907 -0.990 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 8.846 1.665 0.279 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -1.708 3.190 -0.152 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -1.328 3.154 -1.458 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.549 4.252 -0.032 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.587 3.516 0.550 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -5.647 0.497 1.613 0.00 0.00 +0.117 C BRANCH 34 35 ATOM 35 N LIG 1 -6.471 -0.055 0.548 0.00 0.00 -0.305 NA ATOM 36 H LIG 1 -6.287 0.433 -0.327 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -7.926 -0.101 0.812 0.00 0.00 +0.042 C ATOM 38 C LIG 1 -8.511 -1.035 -0.264 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -8.538 1.300 0.629 0.00 0.00 +0.030 C BRANCH 37 40 ATOM 40 C LIG 1 -8.326 -0.651 2.203 0.00 0.00 +0.234 C ATOM 41 F LIG 1 -7.773 -1.876 2.408 0.00 0.00 -0.247 F ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9