REMARK Name = BDB000426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.476 -0.766 -0.966 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.379 -1.184 -2.091 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -1.205 -0.590 -2.143 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.135 -1.067 -2.968 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.967 -1.048 -1.338 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 2.264 -0.492 -2.629 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.844 0.382 -2.681 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 3.024 -0.585 -0.317 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 3.633 0.829 -0.491 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 4.810 0.958 0.485 0.00 0.00 +0.216 C ATOM 11 N LIG 1 5.871 1.685 -0.005 0.00 0.00 -0.314 N ATOM 12 H LIG 1 5.891 1.928 -0.988 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 4.787 0.482 1.617 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 7.093 1.881 0.755 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 8.358 1.721 -0.115 0.00 0.00 +0.103 C BRANCH 15 16 ATOM 16 N LIG 1 8.397 0.483 -0.918 0.00 0.00 -0.297 NA ATOM 17 C LIG 1 9.599 0.426 -1.779 0.00 0.00 +0.112 C ATOM 18 C LIG 1 10.734 -0.426 -1.189 0.00 0.00 +0.175 C ATOM 19 O LIG 1 10.357 -1.791 -0.972 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 8.953 -1.957 -0.727 0.00 0.00 +0.175 C ATOM 21 C LIG 1 8.316 -0.725 -0.063 0.00 0.00 +0.112 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 2.634 2.004 -0.329 0.00 0.00 -0.005 C ATOM 23 C LIG 1 3.257 3.359 -0.690 0.00 0.00 +0.008 C ATOM 24 C LIG 1 1.997 2.091 1.061 0.00 0.00 +0.008 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 0.037 -1.504 0.320 0.00 0.00 +0.025 C BRANCH 25 26 ATOM 26 C LIG 1 -1.461 -1.357 0.735 0.00 0.00 -0.003 C BRANCH 26 27 ATOM 27 C LIG 1 -1.786 -2.335 1.921 0.00 0.00 -0.014 C ATOM 28 C LIG 1 -3.188 -2.147 2.512 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -1.653 -3.809 1.504 0.00 0.00 +0.007 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 -1.760 0.130 1.087 0.00 0.00 +0.039 C BRANCH 30 35 ATOM 31 C LIG 1 -5.236 0.799 -0.425 0.00 0.00 -0.005 A ATOM 32 C LIG 1 -5.829 1.545 0.605 0.00 0.00 +0.123 A ATOM 33 C LIG 1 -5.093 1.859 1.749 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -3.783 1.395 1.897 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -3.186 0.606 0.907 0.00 0.00 -0.047 A ATOM 36 C LIG 1 -3.916 0.339 -0.260 0.00 0.00 +0.010 A BRANCH 32 37 ATOM 37 O LIG 1 -7.115 1.978 0.410 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -7.930 1.960 1.580 0.00 0.00 +0.277 C ENDBRANCH 32 37 BRANCH 31 39 ATOM 39 C LIG 1 -5.981 0.447 -1.694 0.00 0.00 +0.039 C BRANCH 39 40 ATOM 40 C LIG 1 -6.458 -1.011 -1.740 0.00 0.00 +0.007 C BRANCH 40 41 ATOM 41 C LIG 1 -7.545 -1.374 -0.726 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -8.882 -0.689 -0.991 0.00 0.00 +0.159 C BRANCH 42 44 ATOM 43 C LIG 1 -11.090 -0.538 -0.178 0.00 0.00 +0.193 C ATOM 44 O LIG 1 -9.816 -1.147 -0.011 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 30 35 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 21