REMARK Name = BDB064720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.130 0.996 -0.525 0.00 0.00 +0.164 A ATOM 2 C LIG 1 -1.739 -0.263 -0.515 0.00 0.00 +0.187 A ATOM 3 C LIG 1 -0.984 -1.409 -0.276 0.00 0.00 +0.065 A ATOM 4 BR LIG 1 -1.770 -3.133 -0.277 0.00 0.00 -0.046 Br ATOM 5 C LIG 1 0.386 -1.292 -0.031 0.00 0.00 +0.030 A ATOM 6 C LIG 1 1.018 -0.035 -0.039 0.00 0.00 +0.022 A ATOM 7 C LIG 1 0.246 1.108 -0.301 0.00 0.00 +0.061 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 2.463 0.030 0.205 0.00 0.00 +0.139 A ATOM 9 N LIG 1 3.166 1.181 0.473 0.00 0.00 -0.338 N ATOM 10 H LIG 1 2.773 2.107 0.542 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 4.490 0.867 0.650 0.00 0.00 +0.067 A ATOM 12 C LIG 1 4.541 -0.517 0.506 0.00 0.00 +0.102 A ATOM 13 C LIG 1 5.784 -1.161 0.640 0.00 0.00 +0.064 A ATOM 14 C LIG 1 6.929 -0.387 0.912 0.00 0.00 +0.015 A ATOM 15 C LIG 1 6.836 1.000 1.050 0.00 0.00 +0.003 A ATOM 16 C LIG 1 5.609 1.659 0.923 0.00 0.00 +0.028 A ATOM 17 N LIG 1 3.285 -1.003 0.216 0.00 0.00 -0.227 NA BRANCH 13 18 ATOM 18 C LIG 1 5.887 -2.628 0.519 0.00 0.00 +0.244 C ATOM 19 O LIG 1 5.095 -3.399 1.040 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 6.947 -3.096 -0.214 0.00 0.00 -0.325 N ATOM 21 H LIG 1 6.927 -4.088 -0.414 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 7.434 -2.497 -0.866 0.00 0.00 +0.145 HD ENDBRANCH 13 18 ENDBRANCH 6 8 BRANCH 1 24 ATOM 23 C LIG 1 -1.875 3.065 0.216 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -1.897 2.091 -0.828 0.00 0.00 -0.491 OA ENDBRANCH 1 24 BRANCH 2 25 ATOM 25 O LIG 1 -3.103 -0.369 -0.801 0.00 0.00 -0.421 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.909 -0.059 0.290 0.00 0.00 +0.318 C ATOM 27 O LIG 1 -3.513 0.248 1.409 0.00 0.00 -0.250 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.385 -0.152 -0.116 0.00 0.00 +0.060 C ATOM 29 C LIG 1 -5.698 -1.573 -0.605 0.00 0.00 +0.022 C ATOM 30 C LIG 1 -5.672 0.872 -1.221 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -6.269 0.163 1.101 0.00 0.00 +0.022 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 2 25 TORSDOF 6