REMARK Name = BDB037428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.563 3.268 0.118 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.488 2.334 0.198 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -0.564 1.148 -0.521 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -1.685 0.456 0.021 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.161 1.115 1.073 0.00 0.00 -0.149 NA ATOM 6 C LIG 1 0.414 0.886 -1.619 0.00 0.00 +0.085 C ATOM 7 C LIG 1 1.774 1.539 -1.301 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.653 2.361 0.967 0.00 0.00 -0.216 N ATOM 9 C LIG 1 1.657 2.963 -0.719 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.610 3.741 -0.845 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.470 -0.599 -1.944 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.228 -1.015 -3.268 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.278 -2.368 -3.614 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.579 -3.315 -2.645 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.626 -4.610 -2.979 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.826 -2.937 -1.333 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.775 -1.586 -0.984 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.420 3.439 1.481 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -2.448 4.674 0.828 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -3.231 5.715 1.333 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.006 5.516 2.475 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.019 4.271 3.101 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.240 3.228 2.599 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 N LIG 1 -2.212 -0.738 -0.434 0.00 0.00 -0.265 N ATOM 25 H LIG 1 -1.791 -1.125 -1.264 0.00 0.00 +0.157 HD ATOM 26 C LIG 1 -3.256 -1.420 0.150 0.00 0.00 +0.242 C ATOM 27 O LIG 1 -3.882 -1.131 1.161 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.591 -2.654 -0.612 0.00 0.00 +0.074 C ATOM 29 C LIG 1 -4.568 -3.457 -0.168 0.00 0.00 +0.096 C BRANCH 29 30 ATOM 30 C LIG 1 -4.904 -4.669 -0.932 0.00 0.00 +0.332 C ATOM 31 O LIG 1 -4.375 -5.000 -1.980 0.00 0.00 -0.246 OA BRANCH 30 32 ATOM 32 O LIG 1 -5.886 -5.330 -0.274 0.00 0.00 -0.465 OA ATOM 33 C LIG 1 -6.302 -6.534 -0.918 0.00 0.00 +0.280 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 7 34 ATOM 34 N LIG 1 2.620 0.809 -0.346 0.00 0.00 -0.299 N ATOM 35 H LIG 1 2.388 0.866 0.636 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 3.676 0.033 -0.771 0.00 0.00 +0.245 C ATOM 37 O LIG 1 3.949 -0.153 -1.950 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 4.460 -0.647 0.293 0.00 0.00 +0.037 A ATOM 39 C LIG 1 5.010 -1.903 0.010 0.00 0.00 +0.025 A ATOM 40 C LIG 1 5.751 -2.595 0.982 0.00 0.00 +0.056 A ATOM 41 C LIG 1 5.930 -2.005 2.243 0.00 0.00 +0.012 A ATOM 42 C LIG 1 5.398 -0.744 2.520 0.00 0.00 +0.001 A ATOM 43 C LIG 1 4.667 -0.062 1.547 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 6.316 -3.960 0.670 0.00 0.00 +0.417 C ATOM 45 F LIG 1 5.347 -4.913 0.596 0.00 0.00 -0.166 F ATOM 46 F LIG 1 7.204 -4.403 1.603 0.00 0.00 -0.166 F ATOM 47 F LIG 1 6.976 -3.999 -0.520 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 0.778 5.766 0.362 0.00 0.00 +0.025 C ATOM 49 C LIG 1 0.761 4.398 1.036 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 10