REMARK Name = BDB038799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.516 -0.230 -0.913 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.030 -1.389 -0.406 0.00 0.00 -0.289 N ATOM 3 C LIG 1 -1.388 -1.766 -0.798 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -1.584 -3.188 -0.253 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -0.173 -3.666 0.064 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.546 -2.390 0.468 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -0.086 0.409 -1.786 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.438 -0.833 -0.157 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -3.678 -0.893 -0.765 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.864 -1.714 -1.331 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -2.216 -0.147 0.840 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -4.854 -0.315 -0.110 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 -5.562 -1.480 0.607 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -5.430 -2.656 0.267 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -6.389 -1.147 1.639 0.00 0.00 -0.328 N ATOM 16 H LIG 1 -6.660 -0.190 1.830 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 -6.916 -1.889 2.081 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 -5.781 0.331 -1.150 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 -6.870 1.184 -0.544 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -6.556 2.408 0.065 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -7.558 3.183 0.649 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -8.880 2.746 0.629 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -9.204 1.535 0.021 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.205 0.757 -0.565 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 1.873 0.302 -0.391 0.00 0.00 +0.138 C BRANCH 25 26 ATOM 26 N LIG 1 1.839 0.507 1.072 0.00 0.00 -0.320 NA ATOM 27 H LIG 1 1.731 -0.386 1.543 0.00 0.00 +0.119 HD ATOM 28 H LIG 1 0.986 1.029 1.293 0.00 0.00 +0.119 HD ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 3.071 -0.535 -0.852 0.00 0.00 +0.029 C BRANCH 29 30 ATOM 30 C LIG 1 4.372 0.263 -1.009 0.00 0.00 +0.023 C BRANCH 30 31 ATOM 31 C LIG 1 4.892 0.859 0.300 0.00 0.00 +0.115 C BRANCH 31 32 ATOM 32 N LIG 1 6.223 1.420 0.106 0.00 0.00 -0.356 N ATOM 33 H LIG 1 6.352 2.288 0.611 0.00 0.00 +0.162 HD BRANCH 32 34 ATOM 34 C LIG 1 7.348 0.653 0.147 0.00 0.00 +0.192 C ATOM 35 N LIG 1 7.291 -0.632 0.224 0.00 0.00 -0.268 NA ATOM 36 H LIG 1 8.232 -1.018 0.225 0.00 0.00 +0.190 HD BRANCH 34 38 ATOM 37 C LIG 1 8.639 2.465 -0.879 0.00 0.00 +0.145 C ATOM 38 N LIG 1 8.505 1.399 0.120 0.00 0.00 -0.349 N ATOM 39 C LIG 1 9.781 0.804 0.503 0.00 0.00 +0.145 C ENDBRANCH 34 38 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 13