REMARK Name = BDB040048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.538 1.616 0.775 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.108 0.378 0.839 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.330 -0.753 0.931 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.551 0.644 0.779 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.598 -0.258 0.812 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.906 0.245 0.737 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.109 1.641 0.616 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.029 2.547 0.584 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.746 2.016 0.674 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.422 2.708 0.679 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.281 0.967 0.889 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.870 0.788 0.858 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.943 1.845 0.804 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.452 3.148 0.780 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.825 3.377 0.829 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.718 2.306 0.888 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.301 -0.343 0.942 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.022 -1.301 2.132 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -4.521 -2.333 1.251 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -4.882 -1.567 0.081 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.770 0.064 0.734 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -6.809 0.815 -0.413 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 -9.045 -0.214 -1.414 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -8.779 -1.109 -0.317 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -7.806 -1.013 0.651 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -7.976 -2.010 1.501 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 -9.019 -2.786 1.061 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -9.485 -2.239 -0.036 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 3.245 4.030 0.448 0.00 0.00 +0.418 C ATOM 30 F LIG 1 2.654 4.732 1.453 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.718 4.523 -0.707 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.555 4.398 0.454 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.084 -0.709 0.763 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 5.149 -1.514 -0.460 0.00 0.00 -0.293 NA ATOM 35 C LIG 1 6.363 -2.376 -0.451 0.00 0.00 +0.121 C ATOM 36 C LIG 1 6.509 -2.066 -1.993 0.00 0.00 +0.094 C ATOM 37 C LIG 1 5.753 -0.744 -1.585 0.00 0.00 +0.121 C BRANCH 36 38 ATOM 38 C LIG 1 7.898 -1.885 -2.587 0.00 0.00 +0.023 C ATOM 39 C LIG 1 9.043 -2.821 -2.305 0.00 0.00 +0.007 C ATOM 40 C LIG 1 9.120 -1.383 -1.866 0.00 0.00 +0.007 C ENDBRANCH 36 38 BRANCH 36 41 ATOM 41 O LIG 1 5.703 -2.954 -2.828 0.00 0.00 -0.386 OA ATOM 42 H LIG 1 4.861 -3.003 -2.338 0.00 0.00 +0.210 HD ENDBRANCH 36 41 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 9