REMARK Name = BDB008271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.258 0.084 0.014 0.00 0.00 +0.128 A ATOM 2 N LIG 1 0.475 0.956 -0.641 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.861 0.879 -0.483 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -1.461 -0.072 0.324 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -0.651 -0.985 1.006 0.00 0.00 -0.011 A ATOM 6 C LIG 1 0.735 -0.898 0.842 0.00 0.00 +0.052 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.241 -2.020 1.875 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -1.566 -3.314 1.352 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -2.112 -4.302 2.201 0.00 0.00 +0.072 A ATOM 10 N LIG 1 -2.435 -5.539 1.784 0.00 0.00 -0.255 NA ATOM 11 C LIG 1 -2.235 -5.848 0.486 0.00 0.00 +0.111 A ATOM 12 C LIG 1 -1.714 -4.967 -0.436 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -2.329 -3.993 3.532 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -2.027 -2.737 4.057 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -1.377 -3.692 0.003 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -1.481 -1.741 3.242 0.00 0.00 -0.042 A ATOM 17 C LIG 1 -1.173 -0.396 3.847 0.00 0.00 +0.044 C ENDBRANCH 5 7 BRANCH 1 19 ATOM 18 C LIG 1 3.373 1.061 -0.843 0.00 0.00 +0.235 C ATOM 19 N LIG 1 2.644 0.131 -0.125 0.00 0.00 -0.269 N ATOM 20 H LIG 1 3.216 -0.520 0.406 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 2.934 2.005 -1.491 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 4.890 0.728 -0.796 0.00 0.00 +0.137 C ATOM 23 C LIG 1 5.720 1.987 -1.037 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 6.465 -0.648 0.468 0.00 0.00 +0.101 C ATOM 25 N LIG 1 5.202 0.079 0.508 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 5.263 0.810 1.221 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 3 27 ATOM 27 N LIG 1 -1.560 1.839 -1.208 0.00 0.00 -0.265 N ATOM 28 H LIG 1 -0.961 2.459 -1.749 0.00 0.00 +0.157 HD ATOM 29 C LIG 1 -2.913 2.058 -1.281 0.00 0.00 +0.268 C ATOM 30 O LIG 1 -3.792 1.427 -0.705 0.00 0.00 -0.268 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.278 3.203 -2.177 0.00 0.00 +0.127 A ATOM 32 N LIG 1 -2.239 3.849 -2.779 0.00 0.00 -0.250 NA ATOM 33 C LIG 1 -2.550 4.883 -3.588 0.00 0.00 +0.113 A ATOM 34 C LIG 1 -3.845 5.304 -3.826 0.00 0.00 +0.040 A ATOM 35 C LIG 1 -4.877 4.619 -3.195 0.00 0.00 +0.045 A ATOM 36 CL LIG 1 -6.506 5.106 -3.460 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 -4.607 3.550 -2.353 0.00 0.00 +0.053 A ENDBRANCH 29 31 ENDBRANCH 3 27 TORSDOF 6