REMARK Name = BDB005875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.395 1.536 -0.292 0.00 0.00 +0.116 A ATOM 2 N LIG 1 -0.797 0.297 -0.469 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -1.628 -0.661 0.092 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.634 0.094 0.700 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.643 -0.517 1.440 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.570 -1.891 1.514 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.619 -2.653 0.915 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.641 -2.060 0.177 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.477 1.427 0.448 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.581 -2.642 2.276 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -4.508 -3.978 2.320 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.820 -4.561 1.873 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.536 -4.398 3.067 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.805 -5.558 3.334 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.244 -3.297 3.488 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.576 -2.153 2.939 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.730 -2.974 -0.486 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.760 -3.174 -1.873 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.121 -4.077 -2.462 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.114 -4.317 -4.161 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.004 -4.768 -1.648 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.056 -4.619 -0.304 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.180 -3.741 0.243 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.882 2.842 -0.852 0.00 0.00 +0.081 C BRANCH 24 26 ATOM 25 C LIG 1 -1.377 4.582 -2.681 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -1.849 3.333 -1.952 0.00 0.00 +0.010 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 -0.709 3.858 0.291 0.00 0.00 +0.170 C BRANCH 27 28 ATOM 28 O LIG 1 0.255 4.845 -0.093 0.00 0.00 -0.382 OA ATOM 29 C LIG 1 0.411 5.839 0.912 0.00 0.00 +0.194 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 2 30 ATOM 30 C LIG 1 0.489 0.096 -1.119 0.00 0.00 +0.127 C BRANCH 30 31 ATOM 31 C LIG 1 1.702 0.549 -0.278 0.00 0.00 +0.009 C ATOM 32 C LIG 1 2.930 0.699 -1.199 0.00 0.00 +0.005 C ATOM 33 C LIG 1 4.232 0.619 -0.411 0.00 0.00 +0.003 C ATOM 34 C LIG 1 4.409 -0.765 0.237 0.00 0.00 -0.014 C ATOM 35 C LIG 1 5.331 -0.665 1.453 0.00 0.00 +0.007 C ATOM 36 C LIG 1 3.063 -1.418 0.602 0.00 0.00 +0.003 C ATOM 37 C LIG 1 1.987 -0.383 0.918 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8