REMARK Name = BDB000397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.052 0.785 -2.196 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.738 1.279 -3.417 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 1.260 2.120 -3.750 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 2.680 1.585 -3.171 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.717 -0.552 -1.754 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 1.751 -1.435 -2.882 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.832 -0.841 -3.659 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 3.155 -0.346 -1.252 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 3.696 -1.526 -0.422 0.00 0.00 +0.074 C ATOM 10 C LIG 1 3.816 -2.837 -1.196 0.00 0.00 +0.017 C BRANCH 9 11 ATOM 11 C LIG 1 5.033 -1.124 0.194 0.00 0.00 +0.216 C ATOM 12 N LIG 1 6.081 -1.011 -0.691 0.00 0.00 -0.315 N ATOM 13 H LIG 1 5.935 -1.260 -1.661 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 5.136 -0.858 1.387 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 7.418 -0.632 -0.276 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 7.695 0.852 -0.520 0.00 0.00 +0.028 C BRANCH 16 17 ATOM 17 C LIG 1 6.974 1.793 0.448 0.00 0.00 +0.100 C BRANCH 17 18 ATOM 18 C LIG 1 7.502 1.721 1.833 0.00 0.00 +0.227 A ATOM 19 O LIG 1 6.669 2.159 2.822 0.00 0.00 -0.338 OA ATOM 20 N LIG 1 7.387 2.061 4.016 0.00 0.00 -0.062 NA ATOM 21 C LIG 1 8.567 1.566 3.619 0.00 0.00 +0.169 A ATOM 22 C LIG 1 9.662 1.299 4.568 0.00 0.00 +0.091 C ATOM 23 N LIG 1 8.688 1.356 2.270 0.00 0.00 -0.196 NA ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 -0.441 0.637 -2.549 0.00 0.00 +0.025 C BRANCH 24 25 ATOM 25 C LIG 1 -1.412 0.105 -1.457 0.00 0.00 -0.003 C BRANCH 25 26 ATOM 26 C LIG 1 -1.504 0.949 -0.144 0.00 0.00 -0.014 C ATOM 27 C LIG 1 -1.605 2.459 -0.375 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -0.388 0.636 0.859 0.00 0.00 +0.007 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -2.811 -0.025 -2.135 0.00 0.00 +0.039 C BRANCH 29 34 ATOM 30 C LIG 1 -5.815 -0.973 0.014 0.00 0.00 +0.162 A ATOM 31 C LIG 1 -5.717 -2.368 0.074 0.00 0.00 +0.162 A ATOM 32 C LIG 1 -4.673 -2.993 -0.609 0.00 0.00 +0.049 A ATOM 33 C LIG 1 -3.732 -2.235 -1.320 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -3.822 -0.839 -1.363 0.00 0.00 -0.043 A ATOM 35 C LIG 1 -4.870 -0.213 -0.682 0.00 0.00 +0.053 A BRANCH 31 36 ATOM 36 O LIG 1 -6.688 -3.015 0.792 0.00 0.00 -0.491 OA ATOM 37 C LIG 1 -6.495 -4.403 1.038 0.00 0.00 +0.277 C ENDBRANCH 31 36 BRANCH 30 38 ATOM 38 O LIG 1 -6.807 -0.330 0.709 0.00 0.00 -0.488 OA BRANCH 38 39 ATOM 39 C LIG 1 -7.827 0.171 -0.157 0.00 0.00 +0.231 C BRANCH 39 40 ATOM 40 C LIG 1 -7.945 1.693 -0.057 0.00 0.00 +0.069 C BRANCH 40 41 ATOM 41 C LIG 1 -8.196 2.182 1.369 0.00 0.00 +0.163 C BRANCH 41 43 ATOM 42 C LIG 1 -7.146 2.608 3.437 0.00 0.00 +0.193 C ATOM 43 O LIG 1 -6.953 2.302 2.063 0.00 0.00 -0.383 OA ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 29 34 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 21