REMARK Name = BDB022790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.423 -3.526 -2.617 0.00 0.00 +0.014 C ATOM 2 C LIG 1 0.829 -2.566 -1.488 0.00 0.00 -0.001 C ATOM 3 C LIG 1 1.785 -3.236 -0.475 0.00 0.00 +0.151 C ATOM 4 C LIG 1 2.464 -2.058 0.233 0.00 0.00 +0.166 C ATOM 5 C LIG 1 2.658 -0.998 -0.875 0.00 0.00 +0.120 C ATOM 6 C LIG 1 1.722 -1.424 -2.033 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.493 0.347 -0.333 0.00 0.00 -0.326 N ATOM 8 C LIG 1 3.377 0.899 0.573 0.00 0.00 +0.146 A ATOM 9 C LIG 1 2.930 2.171 0.898 0.00 0.00 +0.058 A ATOM 10 C LIG 1 3.704 2.899 1.812 0.00 0.00 +0.129 A ATOM 11 N LIG 1 4.823 2.337 2.309 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 5.137 1.088 1.919 0.00 0.00 +0.225 A ATOM 13 C LIG 1 1.728 2.379 0.172 0.00 0.00 +0.032 A ATOM 14 N LIG 1 4.473 0.287 1.064 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 1.485 1.244 -0.575 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 3.393 4.183 2.231 0.00 0.00 -0.343 N ATOM 17 H LIG 1 2.854 4.730 1.574 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 4.199 4.635 2.646 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 5 7 BRANCH 3 19 ATOM 19 O LIG 1 2.792 -4.003 -1.143 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 3.543 -4.031 -0.512 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 4 21 ATOM 21 O LIG 1 3.706 -2.487 0.801 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 4.164 -1.667 1.090 0.00 0.00 +0.210 HD ENDBRANCH 4 21 BRANCH 2 23 ATOM 23 C LIG 1 -0.430 -2.024 -0.749 0.00 0.00 +0.014 C BRANCH 23 24 ATOM 24 C LIG 1 -1.517 -1.416 -1.649 0.00 0.00 +0.036 C BRANCH 24 25 ATOM 25 C LIG 1 -2.598 -0.752 -0.830 0.00 0.00 -0.045 A ATOM 26 C LIG 1 -2.583 0.638 -0.627 0.00 0.00 +0.032 A ATOM 27 C LIG 1 -3.541 1.285 0.142 0.00 0.00 +0.073 A ATOM 28 C LIG 1 -4.557 0.508 0.732 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -5.518 1.166 1.506 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -5.436 2.546 1.667 0.00 0.00 +0.058 A ATOM 31 C LIG 1 -4.395 3.242 1.048 0.00 0.00 +0.131 A ATOM 32 BR LIG 1 -6.743 3.425 2.721 0.00 0.00 -0.047 Br ATOM 33 C LIG 1 -4.587 -0.883 0.538 0.00 0.00 +0.010 A ATOM 34 N LIG 1 -3.466 2.619 0.299 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 -3.611 -1.509 -0.237 0.00 0.00 +0.004 A BRANCH 31 36 ATOM 36 N LIG 1 -4.259 4.635 1.176 0.00 0.00 -0.342 N ATOM 37 H LIG 1 -5.109 5.079 0.839 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 -4.176 4.866 2.162 0.00 0.00 +0.144 HD ENDBRANCH 31 36 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8