REMARK Name = BDB053514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.356 -0.284 -1.286 0.00 0.00 +0.121 A ATOM 2 N LIG 1 1.753 -1.006 -2.377 0.00 0.00 -0.263 N ATOM 3 H LIG 1 1.179 -1.653 -2.913 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 3.036 -0.806 -2.721 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 3.491 0.088 -1.826 0.00 0.00 +0.094 A ATOM 6 C LIG 1 2.462 0.432 -0.900 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.873 0.582 -1.871 0.00 0.00 +0.004 A ATOM 8 C LIG 1 5.289 1.647 -1.060 0.00 0.00 +0.034 A ATOM 9 C LIG 1 6.609 2.102 -1.104 0.00 0.00 +0.049 A ATOM 10 C LIG 1 7.529 1.508 -1.966 0.00 0.00 +0.024 A ATOM 11 C LIG 1 7.130 0.453 -2.782 0.00 0.00 +0.002 A ATOM 12 C LIG 1 5.812 -0.007 -2.734 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 N LIG 1 7.040 3.157 -0.251 0.00 0.00 -0.216 N ATOM 14 H LIG 1 7.834 3.718 -0.555 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 7.050 2.913 1.422 0.00 0.00 +0.072 S ATOM 16 O LIG 1 5.712 2.587 1.871 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 7.776 4.032 1.985 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 8.068 1.466 1.609 0.00 0.00 +0.108 A ATOM 19 C LIG 1 7.472 0.205 1.712 0.00 0.00 +0.029 A ATOM 20 C LIG 1 8.279 -0.922 1.866 0.00 0.00 +0.002 A ATOM 21 C LIG 1 9.667 -0.785 1.930 0.00 0.00 +0.000 A ATOM 22 C LIG 1 10.255 0.478 1.846 0.00 0.00 +0.002 A ATOM 23 C LIG 1 9.457 1.611 1.690 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 26 ATOM 24 O LIG 1 -0.743 -1.906 -2.209 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 -0.904 -1.131 -1.268 0.00 0.00 +0.249 C ATOM 26 N LIG 1 0.087 -0.319 -0.743 0.00 0.00 -0.267 N ATOM 27 H LIG 1 -0.081 0.232 0.089 0.00 0.00 +0.157 HD BRANCH 25 28 ATOM 28 C LIG 1 -2.235 -1.053 -0.603 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -3.058 -2.186 -0.630 0.00 0.00 +0.016 A ATOM 30 C LIG 1 -4.320 -2.163 -0.023 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -4.772 -1.004 0.607 0.00 0.00 +0.121 A ATOM 32 C LIG 1 -3.955 0.130 0.621 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -2.694 0.114 0.015 0.00 0.00 +0.016 A BRANCH 31 34 ATOM 34 O LIG 1 -5.974 -0.846 1.236 0.00 0.00 -0.491 OA BRANCH 34 35 ATOM 35 C LIG 1 -6.888 -1.944 1.188 0.00 0.00 +0.244 C BRANCH 35 36 ATOM 36 C LIG 1 -8.187 -1.573 1.932 0.00 0.00 +0.125 C BRANCH 36 37 ATOM 37 N LIG 1 -9.166 -0.709 1.266 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 -8.662 0.591 0.834 0.00 0.00 +0.084 C ATOM 39 C LIG 1 -9.845 1.139 0.052 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -10.537 -0.094 -0.524 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -9.818 -1.287 0.096 0.00 0.00 +0.084 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 1 26 TORSDOF 10