REMARK Name = BDB041532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.124 1.717 0.170 0.00 0.00 +0.127 A ATOM 2 N LIG 1 -2.789 1.819 0.078 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -2.020 0.818 0.557 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.586 -0.308 1.147 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.980 -0.440 1.276 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -4.743 0.619 0.756 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.627 0.970 0.426 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.368 0.100 0.855 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.290 -0.975 1.422 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.650 0.724 0.500 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.930 0.247 0.706 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.005 1.028 0.254 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.748 2.267 -0.379 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.436 2.741 -0.580 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.393 1.940 -0.126 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.084 2.170 -0.190 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.165 4.051 -1.271 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.454 4.910 -0.491 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.441 3.888 -2.412 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.295 4.717 -1.635 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.433 0.561 0.466 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 5.679 -0.807 -0.020 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 6.962 -1.344 0.471 0.00 0.00 +0.088 C ATOM 24 C LIG 1 8.153 -1.337 -0.516 0.00 0.00 +0.000 C ATOM 25 C LIG 1 8.368 -2.706 -1.177 0.00 0.00 +0.009 C ATOM 26 C LIG 1 8.007 -0.231 -1.563 0.00 0.00 +0.006 C ATOM 27 C LIG 1 6.656 -0.268 -2.282 0.00 0.00 +0.016 C ATOM 28 C LIG 1 5.549 -0.951 -1.472 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 30 ATOM 29 C LIG 1 -4.620 3.908 -0.924 0.00 0.00 +0.232 C ATOM 30 N LIG 1 -4.951 2.727 -0.322 0.00 0.00 -0.269 N ATOM 31 H LIG 1 -5.950 2.625 -0.199 0.00 0.00 +0.156 HD ATOM 32 O LIG 1 -5.541 4.684 -1.203 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 C LIG 1 -3.154 4.253 -1.223 0.00 0.00 +0.177 C BRANCH 33 35 ATOM 34 C LIG 1 -3.282 5.255 -3.431 0.00 0.00 +0.101 C ATOM 35 N LIG 1 -3.038 5.503 -2.013 0.00 0.00 -0.311 NA ATOM 36 H LIG 1 -3.769 6.138 -1.675 0.00 0.00 +0.122 HD ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 1 30 BRANCH 5 37 ATOM 37 C LIG 1 -4.655 -1.738 1.957 0.00 0.00 +0.049 C ATOM 38 C LIG 1 -5.841 -1.478 2.942 0.00 0.00 +0.174 C ATOM 39 O LIG 1 -5.252 -2.372 3.924 0.00 0.00 -0.378 OA ATOM 40 C LIG 1 -3.973 -2.263 3.255 0.00 0.00 +0.174 C BRANCH 37 41 ATOM 41 C LIG 1 -4.836 -2.820 0.870 0.00 0.00 +0.092 C BRANCH 41 42 ATOM 42 C LIG 1 -5.815 -3.904 1.159 0.00 0.00 +0.134 A ATOM 43 N LIG 1 -5.521 -5.193 1.524 0.00 0.00 -0.320 N ATOM 44 C LIG 1 -4.230 -5.805 1.686 0.00 0.00 +0.151 C ATOM 45 C LIG 1 -6.718 -5.827 1.668 0.00 0.00 +0.224 A ATOM 46 N LIG 1 -7.693 -4.995 1.384 0.00 0.00 -0.138 NA ATOM 47 N LIG 1 -7.125 -3.792 1.051 0.00 0.00 -0.135 NA ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 5 37 TORSDOF 10