REMARK Name = BDB028456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.637 -4.106 1.142 0.00 0.00 +0.173 C ATOM 2 N LIG 1 0.530 -3.562 0.388 0.00 0.00 -0.266 N ATOM 3 C LIG 1 0.214 -2.233 0.196 0.00 0.00 +0.080 A ATOM 4 C LIG 1 -0.939 -2.250 -0.579 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.197 -3.614 -0.823 0.00 0.00 +0.143 A ATOM 6 N LIG 1 -0.309 -4.413 -0.232 0.00 0.00 -0.179 NA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.665 -1.079 -1.023 0.00 0.00 -0.014 A ATOM 8 C LIG 1 -2.231 -0.201 -0.087 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.923 0.938 -0.517 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -3.067 1.179 -1.881 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -3.824 2.360 -2.326 0.00 0.00 +0.272 A ATOM 12 N LIG 1 -4.348 3.151 -1.333 0.00 0.00 -0.242 N ATOM 13 H LIG 1 -4.877 3.969 -1.622 0.00 0.00 +0.192 HD ATOM 14 N LIG 1 -4.209 2.957 0.007 0.00 0.00 -0.174 NA ATOM 15 O LIG 1 -3.974 2.613 -3.515 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -2.510 0.304 -2.821 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -3.531 1.923 0.413 0.00 0.00 +0.083 A ATOM 18 C LIG 1 -1.809 -0.824 -2.391 0.00 0.00 +0.009 A BRANCH 17 19 ATOM 19 C LIG 1 -3.372 1.744 1.921 0.00 0.00 +0.136 C BRANCH 19 20 ATOM 20 N LIG 1 -4.292 0.703 2.381 0.00 0.00 -0.325 NA ATOM 21 H LIG 1 -5.246 0.995 2.156 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 -4.258 0.658 3.400 0.00 0.00 +0.119 HD ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 4 7 BRANCH 3 23 ATOM 23 C LIG 1 0.990 -1.107 0.731 0.00 0.00 +0.058 A ATOM 24 C LIG 1 1.754 -0.265 -0.102 0.00 0.00 +0.105 A ATOM 25 C LIG 1 2.456 0.812 0.465 0.00 0.00 +0.140 A ATOM 26 C LIG 1 2.377 1.084 1.833 0.00 0.00 +0.070 A ATOM 27 C LIG 1 1.626 0.250 2.654 0.00 0.00 +0.080 A ATOM 28 CL LIG 1 1.538 0.582 4.340 0.00 0.00 -0.080 Cl ATOM 29 C LIG 1 0.945 -0.837 2.108 0.00 0.00 +0.152 A ATOM 30 F LIG 1 0.221 -1.635 2.910 0.00 0.00 -0.203 F BRANCH 24 31 ATOM 31 C LIG 1 1.841 -0.500 -1.517 0.00 0.00 +0.104 C ATOM 32 N LIG 1 1.923 -0.703 -2.657 0.00 0.00 -0.191 NA ENDBRANCH 24 31 BRANCH 25 33 ATOM 33 O LIG 1 3.169 1.657 -0.351 0.00 0.00 -0.487 OA BRANCH 33 34 ATOM 34 C LIG 1 4.592 1.608 -0.102 0.00 0.00 +0.174 C ATOM 35 C LIG 1 5.442 2.115 -1.236 0.00 0.00 +0.048 C ATOM 36 C LIG 1 5.393 0.645 -0.937 0.00 0.00 +0.048 C ENDBRANCH 33 34 ENDBRANCH 25 33 ENDBRANCH 3 23 TORSDOF 7