REMARK Name = BDB041585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.163 0.806 -0.764 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.268 0.357 -1.736 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.425 -0.288 -2.756 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.065 0.810 -1.312 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.280 0.624 -1.945 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.424 1.160 -1.339 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.298 1.874 -0.120 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.054 2.049 0.515 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.939 1.502 -0.112 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.497 1.520 0.305 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.776 0.795 0.191 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -3.385 1.012 0.235 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -2.558 0.594 -0.807 0.00 0.00 +0.130 A ATOM 14 N LIG 1 -3.066 -0.021 -1.885 0.00 0.00 -0.217 NA ATOM 15 C LIG 1 -4.379 -0.282 -1.954 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -5.246 0.123 -0.949 0.00 0.00 +0.048 A BRANCH 11 17 ATOM 17 C LIG 1 -5.761 1.274 1.363 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -7.111 1.935 0.958 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -6.929 2.962 1.972 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.502 2.687 1.964 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.881 0.220 2.485 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 -8.659 -0.603 3.655 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -7.926 -1.292 2.626 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -6.702 -0.964 2.099 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -6.382 -1.873 1.201 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 -7.412 -2.776 1.113 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -8.329 -2.418 1.978 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 BRANCH 15 28 ATOM 28 N LIG 1 -4.904 -0.931 -3.081 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -5.499 -1.704 -2.786 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.922 -1.303 -4.109 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -3.026 -2.485 -3.730 0.00 0.00 +0.137 C BRANCH 31 32 ATOM 32 C LIG 1 -3.767 -3.749 -3.803 0.00 0.00 +0.064 C ATOM 33 N LIG 1 -4.357 -4.746 -3.880 0.00 0.00 -0.197 NA ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 15 28 ENDBRANCH 1 13 BRANCH 8 34 ATOM 34 C LIG 1 1.925 2.800 1.811 0.00 0.00 +0.418 C ATOM 35 F LIG 1 1.148 3.911 1.682 0.00 0.00 -0.166 F ATOM 36 F LIG 1 3.107 3.223 2.332 0.00 0.00 -0.166 F ATOM 37 F LIG 1 1.330 2.050 2.781 0.00 0.00 -0.166 F ENDBRANCH 8 34 BRANCH 6 38 ATOM 38 C LIG 1 4.782 1.002 -1.995 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 N LIG 1 5.784 0.444 -1.084 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 5.560 -0.976 -0.786 0.00 0.00 +0.088 C ATOM 41 C LIG 1 6.881 -1.399 -0.138 0.00 0.00 +0.010 C ATOM 42 C LIG 1 7.933 -0.452 -0.758 0.00 0.00 +0.008 C ATOM 43 C LIG 1 8.741 0.315 0.295 0.00 0.00 +0.007 C ATOM 44 C LIG 1 9.297 -0.633 1.353 0.00 0.00 +0.031 C ATOM 45 C LIG 1 8.210 -1.485 2.019 0.00 0.00 +0.115 C ATOM 46 C LIG 1 6.827 -1.303 1.394 0.00 0.00 +0.036 C ATOM 47 C LIG 1 7.129 0.483 -1.666 0.00 0.00 +0.088 C BRANCH 45 48 ATOM 48 O LIG 1 8.598 -2.857 1.921 0.00 0.00 -0.392 OA ATOM 49 H LIG 1 7.953 -3.380 2.427 0.00 0.00 +0.210 HD ENDBRANCH 45 48 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 12