REMARK Name = BDB038435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.450 -0.616 -2.130 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.136 -0.711 -1.878 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.710 -0.928 -0.620 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.619 -1.051 0.425 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.992 -0.897 0.188 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.404 -0.694 -1.130 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.323 -0.996 -0.375 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.661 -0.906 -1.357 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.594 -0.802 -2.568 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.952 -0.968 -0.658 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.225 -0.916 -1.196 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.315 -0.980 -0.318 0.00 0.00 -0.021 A ATOM 13 C LIG 1 4.083 -1.111 1.072 0.00 0.00 +0.018 A ATOM 14 C LIG 1 2.779 -1.174 1.605 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.718 -1.089 0.708 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.243 -1.107 0.958 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.555 -1.292 3.090 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.356 -0.082 3.677 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.470 -2.051 3.403 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.604 -1.860 3.744 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.727 -0.935 -0.854 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 5.929 0.146 -1.762 0.00 0.00 -0.372 OA BRANCH 22 23 ATOM 23 C LIG 1 5.966 1.451 -1.175 0.00 0.00 +0.194 C BRANCH 23 24 ATOM 24 C LIG 1 7.257 1.774 -0.381 0.00 0.00 +0.084 C ATOM 25 C LIG 1 7.355 3.286 -0.147 0.00 0.00 +0.043 C ATOM 26 C LIG 1 8.512 1.269 -1.095 0.00 0.00 +0.043 C BRANCH 24 27 ATOM 27 O LIG 1 7.215 1.144 0.908 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 6.506 1.564 1.427 0.00 0.00 +0.210 HD ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.964 -0.897 1.301 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -4.845 -0.024 2.416 0.00 0.00 +0.030 A ATOM 31 C LIG 1 -5.777 -0.090 3.462 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -6.832 -0.989 3.397 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -7.723 -1.033 4.396 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.980 -1.839 2.311 0.00 0.00 +0.039 A ATOM 35 C LIG 1 -6.050 -1.796 1.271 0.00 0.00 +0.012 A BRANCH 30 36 ATOM 36 C LIG 1 -3.756 0.944 2.530 0.00 0.00 +0.164 A ATOM 37 N LIG 1 -3.591 2.079 1.773 0.00 0.00 -0.317 N ATOM 38 C LIG 1 -4.464 2.612 0.761 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -2.409 2.630 2.164 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -1.874 1.897 3.111 0.00 0.00 -0.138 NA ATOM 41 N LIG 1 -2.728 0.847 3.355 0.00 0.00 -0.129 NA ENDBRANCH 30 36 ENDBRANCH 5 29 BRANCH 1 42 ATOM 42 N LIG 1 -3.789 -0.373 -3.464 0.00 0.00 -0.329 N ATOM 43 H LIG 1 -2.870 -0.329 -3.917 0.00 0.00 +0.147 HD BRANCH 42 45 ATOM 44 C LIG 1 -4.767 -1.160 -5.546 0.00 0.00 +0.024 C ATOM 45 C LIG 1 -4.596 -1.434 -4.059 0.00 0.00 +0.099 C ENDBRANCH 42 45 ENDBRANCH 1 42 TORSDOF 11