REMARK Name = BDB064562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.042 -0.769 -0.062 0.00 0.00 -0.291 N ATOM 2 C LIG 1 1.959 -0.195 0.549 0.00 0.00 +0.169 A ATOM 3 C LIG 1 0.874 -0.551 -0.226 0.00 0.00 +0.148 A ATOM 4 C LIG 1 -0.388 -0.094 0.194 0.00 0.00 +0.156 A ATOM 5 N LIG 1 -0.424 0.669 1.322 0.00 0.00 -0.197 NA ATOM 6 C LIG 1 0.709 0.936 1.994 0.00 0.00 +0.216 A ATOM 7 N LIG 1 1.273 -1.317 -1.302 0.00 0.00 -0.231 NA ATOM 8 N LIG 1 1.948 0.546 1.664 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 2.580 -1.421 -1.176 0.00 0.00 +0.203 A ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 0.585 1.732 3.115 0.00 0.00 -0.327 N ATOM 11 H LIG 1 1.453 2.215 3.299 0.00 0.00 +0.145 HD ATOM 12 H LIG 1 -0.249 2.298 3.039 0.00 0.00 +0.145 HD ENDBRANCH 6 10 BRANCH 4 13 ATOM 13 N LIG 1 -1.529 -0.407 -0.560 0.00 0.00 -0.297 N ATOM 14 H LIG 1 -1.288 -0.961 -1.377 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.903 -0.213 -0.341 0.00 0.00 +0.040 A ATOM 16 C LIG 1 -3.430 0.287 0.857 0.00 0.00 +0.073 A ATOM 17 C LIG 1 -4.805 0.493 1.020 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -5.667 0.185 -0.044 0.00 0.00 +0.204 A ATOM 19 C LIG 1 -5.167 -0.283 -1.268 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -3.790 -0.483 -1.399 0.00 0.00 +0.073 A BRANCH 17 21 ATOM 21 O LIG 1 -5.397 0.970 2.162 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -4.540 1.375 3.221 0.00 0.00 +0.277 C ENDBRANCH 17 21 BRANCH 18 23 ATOM 23 O LIG 1 -7.018 0.420 0.087 0.00 0.00 -0.488 OA ATOM 24 C LIG 1 -7.660 -0.742 0.608 0.00 0.00 +0.277 C ENDBRANCH 18 23 BRANCH 19 25 ATOM 25 O LIG 1 -6.093 -0.529 -2.249 0.00 0.00 -0.491 OA ATOM 26 C LIG 1 -5.605 -0.801 -3.555 0.00 0.00 +0.277 C ENDBRANCH 19 25 ENDBRANCH 13 15 ENDBRANCH 4 13 BRANCH 1 27 ATOM 27 C LIG 1 4.429 -0.653 0.394 0.00 0.00 +0.228 C BRANCH 27 29 ATOM 28 C LIG 1 6.277 0.690 -0.604 0.00 0.00 +0.214 C ATOM 29 N LIG 1 5.337 -0.309 -0.727 0.00 0.00 -0.291 N ATOM 30 H LIG 1 5.412 -0.946 -1.512 0.00 0.00 +0.151 HD ATOM 31 O LIG 1 6.362 1.395 0.392 0.00 0.00 -0.276 OA BRANCH 28 33 ATOM 32 C LIG 1 8.198 1.926 -1.665 0.00 0.00 +0.013 C ATOM 33 C LIG 1 7.173 0.818 -1.819 0.00 0.00 +0.092 C ENDBRANCH 28 33 ENDBRANCH 27 29 BRANCH 27 34 ATOM 34 C LIG 1 4.902 -1.898 1.227 0.00 0.00 +0.227 C ATOM 35 CL LIG 1 5.080 -3.348 0.154 0.00 0.00 -0.079 Cl ATOM 36 CL LIG 1 6.525 -1.617 1.965 0.00 0.00 -0.079 Cl ATOM 37 CL LIG 1 3.781 -2.337 2.558 0.00 0.00 -0.079 Cl ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 10