REMARK Name = BDB030474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.408 0.585 0.244 0.00 0.00 -0.310 N ATOM 2 C LIG 1 0.125 -0.764 0.425 0.00 0.00 +0.256 A ATOM 3 O LIG 1 0.975 -1.601 0.718 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 -1.308 -1.179 0.232 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -1.530 -2.665 0.289 0.00 0.00 +0.051 C ATOM 6 C LIG 1 -2.267 -0.256 -0.021 0.00 0.00 +0.053 A ATOM 7 C LIG 1 -1.863 1.145 -0.164 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -0.578 1.508 -0.044 0.00 0.00 +0.104 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.798 2.267 -0.482 0.00 0.00 +0.270 C ATOM 10 N LIG 1 -3.925 2.288 0.308 0.00 0.00 -0.191 N ATOM 11 H LIG 1 -3.913 1.801 1.198 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -2.519 3.093 -1.346 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -4.619 3.521 0.314 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 -5.790 3.379 -0.485 0.00 0.00 +0.226 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 N LIG 1 -3.599 -0.591 -0.245 0.00 0.00 -0.311 N ATOM 16 H LIG 1 -4.055 -0.027 -0.967 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.546 -0.924 0.762 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -5.906 -0.984 0.410 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -6.271 -0.653 -0.839 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -6.893 -1.349 1.320 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -6.522 -1.682 2.618 0.00 0.00 +0.016 A ATOM 22 I LIG 1 -7.973 -2.233 3.998 0.00 0.00 -0.044 I ATOM 23 C LIG 1 -5.179 -1.649 2.996 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -4.196 -1.279 2.070 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 1 25 ATOM 25 C LIG 1 1.798 1.027 0.382 0.00 0.00 +0.163 C BRANCH 25 29 ATOM 26 C LIG 1 4.721 0.078 -1.827 0.00 0.00 +0.174 A ATOM 27 C LIG 1 3.938 0.273 -0.693 0.00 0.00 +0.169 A ATOM 28 F LIG 1 4.413 -0.012 0.529 0.00 0.00 -0.201 F ATOM 29 C LIG 1 2.640 0.759 -0.841 0.00 0.00 +0.012 A ATOM 30 C LIG 1 2.191 1.031 -2.140 0.00 0.00 +0.028 A ATOM 31 C LIG 1 3.036 0.771 -3.213 0.00 0.00 +0.113 A ATOM 32 N LIG 1 4.290 0.286 -3.087 0.00 0.00 -0.236 NA BRANCH 26 33 ATOM 33 N LIG 1 6.036 -0.441 -1.818 0.00 0.00 -0.202 N ATOM 34 H LIG 1 6.363 -0.562 -2.777 0.00 0.00 +0.175 HD BRANCH 33 35 ATOM 35 S LIG 1 7.181 0.391 -0.920 0.00 0.00 +0.044 S ATOM 36 O LIG 1 8.377 0.418 -1.738 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 6.621 1.618 -0.395 0.00 0.00 -0.155 OA BRANCH 35 39 ATOM 38 C LIG 1 7.938 -2.104 -0.002 0.00 0.00 +0.030 C ATOM 39 C LIG 1 7.490 -0.727 0.444 0.00 0.00 +0.185 C ENDBRANCH 35 39 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 9