REMARK Name = BDB045016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.303 -0.909 0.860 0.00 0.00 +0.225 C ATOM 2 N LIG 1 1.325 -1.830 1.127 0.00 0.00 -0.253 N ATOM 3 O LIG 1 0.306 -0.093 -0.067 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 -3.382 -0.668 2.051 0.00 0.00 +0.089 C ATOM 5 C LIG 1 -2.210 -0.945 1.099 0.00 0.00 +0.028 C ATOM 6 C LIG 1 -0.873 -0.869 1.848 0.00 0.00 +0.090 C ATOM 7 C LIG 1 -0.769 0.450 2.632 0.00 0.00 +0.093 C ATOM 8 N LIG 1 -1.897 0.649 3.550 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -1.902 -0.093 4.250 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -3.174 0.637 2.825 0.00 0.00 +0.093 C BRANCH 4 13 ATOM 11 N LIG 1 -4.795 0.136 0.211 0.00 0.00 -0.310 N ATOM 12 H LIG 1 -4.084 0.845 0.073 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -4.730 -0.642 1.343 0.00 0.00 +0.218 C ATOM 14 O LIG 1 -5.696 -1.259 1.786 0.00 0.00 -0.275 OA BRANCH 11 15 ATOM 15 C LIG 1 -6.061 0.400 -0.471 0.00 0.00 +0.099 C BRANCH 15 16 ATOM 16 C LIG 1 -6.721 1.641 0.165 0.00 0.00 +0.182 C BRANCH 16 17 ATOM 17 O LIG 1 -5.865 2.778 -0.005 0.00 0.00 -0.378 OA BRANCH 17 19 ATOM 18 C LIG 1 -5.483 5.109 0.336 0.00 0.00 +0.034 C ATOM 19 C LIG 1 -6.432 3.951 0.574 0.00 0.00 +0.156 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 20 ATOM 20 C LIG 1 -5.822 0.607 -1.981 0.00 0.00 +0.027 C BRANCH 20 21 ATOM 21 C LIG 1 -5.582 -0.669 -2.819 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -6.797 -1.600 -2.823 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.324 -1.438 -2.416 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 11 15 ENDBRANCH 4 13 ENDBRANCH 1 6 BRANCH 2 24 ATOM 24 C LIG 1 2.682 -1.651 0.659 0.00 0.00 +0.131 A ATOM 25 N LIG 1 3.599 -2.547 1.100 0.00 0.00 -0.239 NA ATOM 26 C LIG 1 4.885 -2.426 0.699 0.00 0.00 +0.120 A ATOM 27 C LIG 1 5.366 -1.412 -0.116 0.00 0.00 +0.015 A ATOM 28 C LIG 1 4.425 -0.474 -0.546 0.00 0.00 +0.129 A ATOM 29 C LIG 1 3.082 -0.603 -0.164 0.00 0.00 +0.090 A BRANCH 27 30 ATOM 30 C LIG 1 6.826 -1.348 -0.528 0.00 0.00 +0.018 C ATOM 31 C LIG 1 7.783 -1.481 0.661 0.00 0.00 +0.012 C ATOM 32 C LIG 1 7.134 -2.406 -1.592 0.00 0.00 +0.012 C ENDBRANCH 27 30 BRANCH 28 33 ATOM 33 O LIG 1 4.890 0.522 -1.366 0.00 0.00 -0.491 OA BRANCH 33 34 ATOM 34 C LIG 1 4.098 1.703 -1.482 0.00 0.00 +0.231 C BRANCH 34 35 ATOM 35 C LIG 1 4.907 2.819 -2.149 0.00 0.00 +0.069 C BRANCH 35 36 ATOM 36 C LIG 1 6.111 3.261 -1.320 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 O LIG 1 7.190 2.351 -1.512 0.00 0.00 -0.383 OA ATOM 38 C LIG 1 8.312 2.685 -0.706 0.00 0.00 +0.193 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 2 24 BRANCH 2 39 ATOM 39 C LIG 1 1.082 -3.001 1.962 0.00 0.00 +0.083 C ATOM 40 C LIG 1 1.378 -4.409 1.493 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -0.039 -3.975 1.652 0.00 0.00 +0.025 C ENDBRANCH 2 39 TORSDOF 16