REMARK Name = BDB062501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.116 -0.067 1.014 0.00 0.00 -0.018 A ATOM 2 C LIG 1 -0.132 -0.316 0.435 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -1.309 -0.223 1.185 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -1.241 0.113 2.539 0.00 0.00 +0.091 A ATOM 5 C LIG 1 -0.001 0.349 3.139 0.00 0.00 +0.125 A ATOM 6 C LIG 1 1.168 0.252 2.376 0.00 0.00 +0.053 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.414 0.568 0.317 0.00 0.00 +0.008 C ATOM 8 C LIG 1 2.324 -0.206 0.188 0.00 0.00 +0.009 C BRANCH 7 12 ATOM 9 C LIG 1 6.976 0.232 -2.049 0.00 0.00 +0.121 A ATOM 10 C LIG 1 5.724 0.070 -2.645 0.00 0.00 +0.046 A ATOM 11 C LIG 1 4.553 0.169 -1.887 0.00 0.00 +0.011 A ATOM 12 C LIG 1 4.618 0.424 -0.514 0.00 0.00 -0.025 A ATOM 13 C LIG 1 5.875 0.603 0.077 0.00 0.00 +0.011 A ATOM 14 C LIG 1 7.047 0.502 -0.683 0.00 0.00 +0.046 A BRANCH 9 15 ATOM 15 O LIG 1 8.036 0.109 -2.904 0.00 0.00 -0.492 OA BRANCH 15 17 ATOM 16 C LIG 1 10.351 0.073 -3.464 0.00 0.00 +0.048 C ATOM 17 C LIG 1 9.340 0.255 -2.346 0.00 0.00 +0.225 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 7 12 ENDBRANCH 1 8 BRANCH 3 18 ATOM 18 O LIG 1 -2.450 -0.484 0.475 0.00 0.00 -0.487 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.691 -0.409 1.175 0.00 0.00 +0.264 C BRANCH 19 20 ATOM 20 C LIG 1 -4.809 -0.694 0.202 0.00 0.00 -0.007 A ATOM 21 C LIG 1 -5.729 -1.718 0.446 0.00 0.00 +0.049 A ATOM 22 C LIG 1 -6.765 -1.955 -0.457 0.00 0.00 +0.165 A ATOM 23 F LIG 1 -7.626 -2.950 -0.189 0.00 0.00 -0.202 F ATOM 24 C LIG 1 -6.920 -1.188 -1.616 0.00 0.00 +0.156 A ATOM 25 C LIG 1 -6.004 -0.164 -1.862 0.00 0.00 +0.049 A ATOM 26 C LIG 1 -4.961 0.081 -0.958 0.00 0.00 +0.011 A BRANCH 24 27 ATOM 27 O LIG 1 -7.980 -1.529 -2.410 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 -8.207 -0.782 -3.594 0.00 0.00 +0.349 C BRANCH 28 29 ATOM 29 C LIG 1 -8.805 0.599 -3.386 0.00 0.00 +0.343 C ATOM 30 O LIG 1 -8.418 1.632 -3.914 0.00 0.00 -0.247 OA BRANCH 29 31 ATOM 31 O LIG 1 -9.869 0.611 -2.559 0.00 0.00 -0.478 OA ATOM 32 H LIG 1 -10.139 1.552 -2.512 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 5 33 ATOM 33 O LIG 1 0.209 0.676 4.452 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 -0.936 0.790 5.293 0.00 0.00 +0.225 C ATOM 35 C LIG 1 -0.459 1.157 6.687 0.00 0.00 +0.048 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 13