REMARK Name = BDB036633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.329 0.540 4.241 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.628 1.499 4.381 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 4.499 0.970 2.319 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.809 -0.177 1.536 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.889 -1.232 1.453 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.693 -1.084 2.150 0.00 0.00 +0.171 A ATOM 7 C LIG 1 2.359 0.016 2.912 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.069 -0.297 3.416 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.655 -1.491 2.983 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.678 -1.987 2.196 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 3.278 1.079 3.008 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 5.192 3.161 2.990 0.00 0.00 +0.277 C ATOM 13 O LIG 1 5.495 1.927 2.350 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 6.056 -0.188 0.855 0.00 0.00 -0.297 N ATOM 15 H LIG 1 6.638 0.574 1.204 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.446 -0.908 -0.223 0.00 0.00 +0.119 A ATOM 17 N LIG 1 7.760 -0.879 -0.623 0.00 0.00 -0.264 N ATOM 18 H LIG 1 8.523 -0.375 -0.189 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 8.028 -1.635 -1.705 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.839 -2.146 -2.016 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.820 -1.724 -1.139 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 6.612 -3.106 -3.212 0.00 0.00 +0.040 C ATOM 23 C LIG 1 7.310 -2.836 -4.522 0.00 0.00 +0.010 C ATOM 24 C LIG 1 5.828 -2.616 -4.404 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -1.301 0.322 4.571 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.738 1.559 5.191 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.423 -0.936 5.277 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.072 0.248 2.981 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -3.001 -0.743 2.664 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.594 -0.771 1.395 0.00 0.00 +0.053 A ATOM 31 C LIG 1 -3.236 0.155 0.401 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -2.302 1.147 0.733 0.00 0.00 +0.053 A ATOM 33 C LIG 1 -1.754 1.215 2.019 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -3.928 0.089 -0.967 0.00 0.00 +0.087 C ATOM 35 N LIG 1 -5.156 0.877 -0.936 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 -5.106 2.322 -0.970 0.00 0.00 +0.105 C ATOM 37 C LIG 1 -6.389 0.263 -1.391 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -6.357 -0.496 -2.718 0.00 0.00 +0.018 C ATOM 39 C LIG 1 -5.993 0.326 -3.950 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -4.557 0.814 -4.119 0.00 0.00 +0.166 C ATOM 41 F LIG 1 -4.337 0.860 -5.475 0.00 0.00 -0.246 F ATOM 42 C LIG 1 -3.439 -0.034 -3.529 0.00 0.00 +0.039 C ATOM 43 C LIG 1 -2.970 0.408 -2.136 0.00 0.00 +0.026 C ENDBRANCH 31 34 BRANCH 29 44 ATOM 44 O LIG 1 -3.463 -1.625 3.599 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.940 -2.936 3.374 0.00 0.00 +0.277 C ENDBRANCH 29 44 BRANCH 33 46 ATOM 46 O LIG 1 -0.879 2.237 2.297 0.00 0.00 -0.493 OA ATOM 47 C LIG 1 -1.589 3.470 2.457 0.00 0.00 +0.277 C ENDBRANCH 33 46 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10