REMARK Name = BDB058501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.076 0.043 -0.866 0.00 0.00 -0.002 A ATOM 2 C LIG 1 0.828 -1.299 -0.614 0.00 0.00 +0.028 A ATOM 3 S LIG 1 2.268 -2.229 -0.729 0.00 0.00 -0.083 S ATOM 4 C LIG 1 3.234 -0.865 -1.101 0.00 0.00 +0.075 A ATOM 5 C LIG 1 2.461 0.280 -1.158 0.00 0.00 +0.029 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -1.969 3.064 -0.823 0.00 0.00 -0.018 A ATOM 7 C LIG 1 -1.196 2.827 -1.971 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -0.202 1.842 -1.983 0.00 0.00 +0.009 A ATOM 9 C LIG 1 0.035 1.066 -0.845 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -0.722 1.297 0.308 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -1.714 2.283 0.315 0.00 0.00 +0.009 A BRANCH 6 15 ATOM 12 C LIG 1 -5.027 6.093 -0.794 0.00 0.00 +0.120 A ATOM 13 C LIG 1 -4.038 6.083 0.187 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -3.045 5.095 0.175 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -3.016 4.099 -0.815 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -4.019 4.124 -1.795 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -5.011 5.109 -1.783 0.00 0.00 +0.046 A BRANCH 12 19 ATOM 18 C LIG 1 -6.115 8.011 0.094 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -6.050 6.995 -0.899 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 6 15 ENDBRANCH 1 9 BRANCH 2 20 ATOM 20 C LIG 1 -0.431 -1.996 -0.317 0.00 0.00 -0.011 A ATOM 21 C LIG 1 -1.502 -1.933 -1.215 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -2.712 -2.575 -0.927 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -2.884 -3.299 0.263 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -1.804 -3.360 1.157 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -0.593 -2.716 0.873 0.00 0.00 +0.009 A BRANCH 23 26 ATOM 26 C LIG 1 -4.157 -3.971 0.565 0.00 0.00 -0.018 A ATOM 27 C LIG 1 -5.371 -3.269 0.541 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -6.579 -3.913 0.829 0.00 0.00 +0.046 A ATOM 29 C LIG 1 -6.605 -5.271 1.145 0.00 0.00 +0.120 A ATOM 30 C LIG 1 -5.408 -5.984 1.172 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -4.198 -5.338 0.885 0.00 0.00 +0.012 A BRANCH 29 32 ATOM 32 O LIG 1 -7.849 -5.776 1.405 0.00 0.00 -0.495 OA ATOM 33 C LIG 1 -7.928 -7.159 1.725 0.00 0.00 +0.277 C ENDBRANCH 29 32 ENDBRANCH 23 26 ENDBRANCH 2 20 BRANCH 4 34 ATOM 34 C LIG 1 4.665 -1.050 -1.313 0.00 0.00 +0.251 C ATOM 35 N LIG 1 5.411 0.117 -1.314 0.00 0.00 -0.311 N ATOM 36 H LIG 1 4.971 0.980 -1.034 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 5.205 -2.144 -1.464 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 6.856 0.096 -1.426 0.00 0.00 +0.108 C BRANCH 38 39 ATOM 39 C LIG 1 7.544 -0.229 -0.094 0.00 0.00 +0.009 C ATOM 40 C LIG 1 7.237 0.826 0.989 0.00 0.00 +0.020 C ATOM 41 C LIG 1 8.415 1.069 1.937 0.00 0.00 +0.081 C ATOM 42 N LIG 1 9.127 -0.167 2.241 0.00 0.00 -0.316 NA ATOM 43 H LIG 1 8.464 -0.839 2.631 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 9.738 -0.753 1.042 0.00 0.00 +0.081 C ATOM 45 C LIG 1 9.058 -0.370 -0.277 0.00 0.00 +0.020 C ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 4 34 TORSDOF 9