REMARK Name = BDB020108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.303 0.950 0.029 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.491 -0.190 0.063 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.782 -0.161 -0.515 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -1.247 1.019 -1.109 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -0.460 2.182 -1.117 0.00 0.00 -0.026 A ATOM 6 C LIG 1 0.823 2.131 -0.551 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.617 -1.342 -0.488 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -2.207 -2.100 -1.542 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -2.914 -3.137 -1.044 0.00 0.00 -0.166 NA ATOM 10 N LIG 1 -2.787 -3.025 0.292 0.00 0.00 -0.267 N ATOM 11 C LIG 1 -2.008 -1.972 0.672 0.00 0.00 +0.117 A BRANCH 10 12 ATOM 12 C LIG 1 -3.434 -3.982 1.179 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -2.981 -5.429 0.930 0.00 0.00 +0.027 C ATOM 14 C LIG 1 -4.171 -6.104 0.263 0.00 0.00 +0.002 C ATOM 15 C LIG 1 -5.365 -5.449 0.935 0.00 0.00 +0.002 C ATOM 16 C LIG 1 -4.967 -3.982 1.043 0.00 0.00 +0.027 C ENDBRANCH 10 12 BRANCH 8 17 ATOM 17 C LIG 1 -2.074 -1.838 -3.018 0.00 0.00 +0.437 C ATOM 18 F LIG 1 -0.768 -1.742 -3.399 0.00 0.00 -0.164 F ATOM 19 F LIG 1 -2.664 -0.664 -3.380 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -2.631 -2.805 -3.798 0.00 0.00 -0.164 F ENDBRANCH 8 17 ENDBRANCH 3 7 BRANCH 1 23 ATOM 21 N LIG 1 3.314 -0.258 0.673 0.00 0.00 -0.304 N ATOM 22 H LIG 1 2.981 -0.999 0.076 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 2.667 0.957 0.628 0.00 0.00 +0.245 C ATOM 24 O LIG 1 3.157 2.010 1.022 0.00 0.00 -0.270 OA BRANCH 21 25 ATOM 25 C LIG 1 4.691 -0.358 1.111 0.00 0.00 +0.107 C BRANCH 25 32 ATOM 26 C LIG 1 7.804 2.448 -1.705 0.00 0.00 +0.047 C ATOM 27 C LIG 1 7.099 1.150 -1.458 0.00 0.00 -0.015 A ATOM 28 C LIG 1 7.308 0.060 -2.303 0.00 0.00 +0.126 A ATOM 29 F LIG 1 8.126 0.179 -3.359 0.00 0.00 -0.205 F ATOM 30 C LIG 1 6.678 -1.158 -2.078 0.00 0.00 +0.039 A ATOM 31 C LIG 1 5.831 -1.308 -0.979 0.00 0.00 +0.008 A ATOM 32 C LIG 1 5.623 -0.242 -0.087 0.00 0.00 -0.027 A ATOM 33 C LIG 1 6.259 0.987 -0.347 0.00 0.00 +0.011 A ENDBRANCH 25 32 BRANCH 25 34 ATOM 34 C LIG 1 4.951 -1.632 1.888 0.00 0.00 +0.014 C ATOM 35 C LIG 1 3.967 -2.120 2.929 0.00 0.00 +0.006 C ATOM 36 C LIG 1 4.201 -2.933 1.686 0.00 0.00 +0.006 C ENDBRANCH 25 34 ENDBRANCH 21 25 ENDBRANCH 1 23 BRANCH 5 37 ATOM 37 C LIG 1 -0.969 3.467 -1.739 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 N LIG 1 -2.280 3.832 -1.246 0.00 0.00 -0.313 N ATOM 39 C LIG 1 -2.562 4.291 0.052 0.00 0.00 +0.204 A ATOM 40 N LIG 1 -1.775 4.416 1.061 0.00 0.00 -0.268 NA ATOM 41 H LIG 1 -0.835 4.116 0.805 0.00 0.00 +0.190 HD ATOM 42 N LIG 1 -3.935 4.569 0.011 0.00 0.00 -0.314 N ATOM 43 C LIG 1 -4.469 4.202 -1.208 0.00 0.00 +0.107 A ATOM 44 C LIG 1 -3.462 3.783 -1.987 0.00 0.00 +0.107 A BRANCH 42 45 ATOM 45 C LIG 1 -4.734 4.730 1.215 0.00 0.00 +0.090 C ATOM 46 C LIG 1 -5.905 5.675 1.289 0.00 0.00 +0.027 C ATOM 47 C LIG 1 -4.645 5.989 2.038 0.00 0.00 +0.027 C ENDBRANCH 42 45 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 10