REMARK Name = BDB005887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.159 0.765 2.043 0.00 0.00 +0.116 A ATOM 2 N LIG 1 0.138 0.650 0.657 0.00 0.00 -0.322 N ATOM 3 C LIG 1 1.400 1.045 0.190 0.00 0.00 +0.095 A ATOM 4 C LIG 1 2.094 1.395 1.347 0.00 0.00 +0.094 A ATOM 5 C LIG 1 3.408 1.853 1.297 0.00 0.00 +0.061 A ATOM 6 C LIG 1 3.959 1.925 0.037 0.00 0.00 +0.112 A ATOM 7 N LIG 1 3.318 1.587 -1.109 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 2.033 1.143 -1.062 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.327 1.218 2.454 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.343 2.394 -0.137 0.00 0.00 +0.201 A ATOM 11 N LIG 1 5.860 2.459 -1.371 0.00 0.00 -0.270 N ATOM 12 H LIG 1 5.399 2.217 -2.232 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 7.114 2.909 -1.242 0.00 0.00 +0.440 A ATOM 14 O LIG 1 7.907 3.101 -2.150 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 7.364 3.122 0.093 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 6.162 2.767 0.790 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.467 0.802 -2.353 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.621 -0.475 -2.908 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.076 -0.757 -4.157 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.232 -2.322 -4.842 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.397 0.249 -4.825 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.238 1.501 -4.333 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.790 1.750 -3.121 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.938 0.432 3.024 0.00 0.00 +0.078 C ATOM 25 C LIG 1 -0.397 -0.516 4.103 0.00 0.00 +0.018 C BRANCH 24 26 ATOM 26 C LIG 1 -1.472 1.712 3.690 0.00 0.00 +0.170 C BRANCH 26 28 ATOM 27 C LIG 1 -2.742 3.664 3.316 0.00 0.00 +0.194 C ATOM 28 O LIG 1 -2.297 2.430 2.767 0.00 0.00 -0.382 OA ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 29 ATOM 29 C LIG 1 -0.964 0.202 -0.209 0.00 0.00 +0.089 C ATOM 30 C LIG 1 -2.334 0.833 0.058 0.00 0.00 +0.031 C BRANCH 29 31 ATOM 31 C LIG 1 -0.965 -1.338 -0.455 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -1.742 -1.722 -1.740 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -3.076 -2.404 -1.454 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -2.911 -3.689 -0.624 0.00 0.00 -0.014 C ATOM 35 C LIG 1 -2.806 -4.926 -1.518 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -1.708 -3.620 0.331 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -1.412 -2.183 0.750 0.00 0.00 +0.006 C ENDBRANCH 29 31 ENDBRANCH 2 29 TORSDOF 7