REMARK Name = BDB050623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.020 1.400 -0.269 0.00 0.00 -0.307 N ATOM 2 H LIG 1 0.799 0.577 -0.812 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.023 2.175 0.189 0.00 0.00 +0.244 C ATOM 4 O LIG 1 0.104 3.348 0.523 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.361 1.522 0.229 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -1.511 0.140 0.372 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -2.791 -0.432 0.408 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -3.950 0.356 0.309 0.00 0.00 -0.041 A ATOM 9 C LIG 1 -3.772 1.748 0.181 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -2.499 2.325 0.147 0.00 0.00 +0.013 A BRANCH 8 11 ATOM 11 C LIG 1 -5.368 -0.240 0.343 0.00 0.00 -0.003 C ATOM 12 C LIG 1 -5.396 -1.792 0.492 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -6.837 -2.332 0.520 0.00 0.00 -0.010 C ATOM 14 C LIG 1 -7.587 -1.712 1.706 0.00 0.00 +0.007 C ATOM 15 C LIG 1 -7.611 -0.184 1.566 0.00 0.00 -0.010 C ATOM 16 C LIG 1 -8.312 0.196 0.252 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -7.568 -0.425 -0.942 0.00 0.00 -0.010 C ATOM 18 C LIG 1 -7.545 -1.952 -0.788 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -6.167 0.349 1.543 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -6.125 0.107 -0.972 0.00 0.00 +0.015 C ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 C LIG 1 2.311 1.999 -0.519 0.00 0.00 +0.143 C BRANCH 21 23 ATOM 22 C LIG 1 3.661 0.366 -1.934 0.00 0.00 +0.128 A ATOM 23 C LIG 1 3.373 0.938 -0.680 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.057 0.487 0.465 0.00 0.00 +0.015 A ATOM 25 C LIG 1 5.044 -0.501 0.376 0.00 0.00 -0.011 A ATOM 26 C LIG 1 5.323 -1.037 -0.881 0.00 0.00 +0.130 A ATOM 27 F LIG 1 6.263 -1.985 -1.011 0.00 0.00 -0.205 F ATOM 28 C LIG 1 4.646 -0.618 -2.025 0.00 0.00 +0.084 A BRANCH 22 29 ATOM 29 O LIG 1 2.919 0.836 -2.983 0.00 0.00 -0.492 OA BRANCH 29 31 ATOM 30 C LIG 1 4.304 1.122 -4.956 0.00 0.00 +0.048 C ATOM 31 C LIG 1 3.169 0.350 -4.301 0.00 0.00 +0.225 C ENDBRANCH 29 31 ENDBRANCH 22 29 BRANCH 25 32 ATOM 32 C LIG 1 5.777 -0.974 1.607 0.00 0.00 +0.052 C BRANCH 32 33 ATOM 33 C LIG 1 6.750 0.067 2.190 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 7.229 -0.397 3.547 0.00 0.00 +0.308 C ATOM 35 O LIG 1 7.168 -1.526 4.003 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 7.767 0.602 4.274 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 8.034 0.170 5.113 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 C LIG 1 7.946 0.409 1.285 0.00 0.00 +0.011 C ATOM 39 C LIG 1 8.862 -0.763 0.958 0.00 0.00 +0.004 C ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 11