REMARK Name = BDB039053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.965 1.464 3.036 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.456 0.944 1.861 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.055 1.199 1.567 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.488 0.393 0.424 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.275 -0.505 -0.353 0.00 0.00 -0.036 A ATOM 6 C LIG 1 2.683 -1.292 -1.380 0.00 0.00 -0.036 A ATOM 7 C LIG 1 1.317 -1.110 -1.688 0.00 0.00 +0.032 A ATOM 8 C LIG 1 0.568 -0.206 -0.929 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.770 0.152 -0.935 0.00 0.00 -0.327 N ATOM 10 C LIG 1 -0.932 1.177 -0.019 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.193 1.369 0.647 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.750 -0.616 -0.013 0.00 0.00 +0.055 C ATOM 13 C LIG 1 1.127 0.538 0.093 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.295 0.603 0.728 0.00 0.00 +0.116 C ATOM 15 O LIG 1 4.276 1.954 3.923 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -2.151 2.027 0.228 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -3.330 1.262 0.835 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -4.483 2.208 1.175 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -4.924 3.011 -0.051 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -3.744 3.781 -0.665 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.565 2.863 -0.991 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -6.045 3.956 0.322 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -5.974 5.166 0.461 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -7.220 3.318 0.479 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -7.847 4.035 0.716 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 6 26 ATOM 26 C LIG 1 3.478 -2.353 -2.148 0.00 0.00 +0.047 C ATOM 27 C LIG 1 3.407 -2.209 -3.669 0.00 0.00 +0.168 C ATOM 28 O LIG 1 2.332 -3.043 -4.132 0.00 0.00 -0.379 OA ATOM 29 C LIG 1 2.067 -4.045 -3.138 0.00 0.00 +0.160 C ATOM 30 C LIG 1 2.958 -3.770 -1.936 0.00 0.00 +0.038 C ENDBRANCH 6 26 BRANCH 1 32 ATOM 31 C LIG 1 6.889 1.927 4.294 0.00 0.00 +0.282 C ATOM 32 O LIG 1 6.323 1.378 3.103 0.00 0.00 -0.454 OA ENDBRANCH 1 32 BRANCH 9 33 ATOM 33 C LIG 1 -1.764 -0.463 -1.799 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 -2.028 -1.953 -1.523 0.00 0.00 +0.057 C BRANCH 34 35 ATOM 35 C LIG 1 -2.794 -2.219 -0.248 0.00 0.00 -0.046 A ATOM 36 C LIG 1 -4.184 -2.402 -0.277 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -4.893 -2.629 0.906 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.221 -2.673 2.127 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.839 -2.497 2.167 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.127 -2.274 0.985 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 9 33 TORSDOF 8