REMARK Name = BDB019465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.033 0.091 0.353 0.00 0.00 -0.307 N ATOM 2 H LIG 1 1.412 -0.073 -0.571 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.316 0.362 0.459 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.926 0.325 1.527 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.961 0.821 -0.864 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -2.387 0.499 -0.893 0.00 0.00 -0.287 N ATOM 7 C LIG 1 -2.782 -0.817 -0.945 0.00 0.00 +0.227 C ATOM 8 O LIG 1 -1.932 -1.713 -1.037 0.00 0.00 -0.275 OA ATOM 9 C LIG 1 -3.185 1.715 -0.905 0.00 0.00 +0.140 C ATOM 10 C LIG 1 -2.238 2.768 -1.480 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -0.877 2.352 -0.943 0.00 0.00 +0.065 C BRANCH 10 12 ATOM 12 O LIG 1 -2.201 2.703 -2.906 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -3.093 2.914 -3.235 0.00 0.00 +0.210 HD ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 -4.268 -1.207 -0.918 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 C LIG 1 -4.906 -0.608 0.295 0.00 0.00 +0.150 A ATOM 16 O LIG 1 -5.859 0.347 0.111 0.00 0.00 -0.359 OA ATOM 17 N LIG 1 -6.299 0.807 1.337 0.00 0.00 -0.083 NA ATOM 18 C LIG 1 -5.609 0.117 2.253 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.825 0.369 3.695 0.00 0.00 +0.069 C ATOM 20 C LIG 1 -4.719 -0.794 1.645 0.00 0.00 +0.071 A ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 C LIG 1 -5.016 -0.966 -2.253 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -4.183 -1.397 -3.468 0.00 0.00 +0.008 C ATOM 23 C LIG 1 -6.348 -1.732 -2.282 0.00 0.00 +0.008 C ENDBRANCH 14 21 ENDBRANCH 7 14 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 1.791 -0.459 1.472 0.00 0.00 +0.103 C BRANCH 24 25 ATOM 25 C LIG 1 3.266 -0.093 1.322 0.00 0.00 -0.027 A ATOM 26 C LIG 1 3.607 1.249 1.068 0.00 0.00 +0.006 A ATOM 27 C LIG 1 4.940 1.653 0.941 0.00 0.00 +0.009 A ATOM 28 C LIG 1 5.977 0.726 1.078 0.00 0.00 -0.010 A ATOM 29 C LIG 1 5.651 -0.607 1.349 0.00 0.00 +0.009 A ATOM 30 C LIG 1 4.315 -1.009 1.478 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 7.375 1.129 0.935 0.00 0.00 +0.042 A ATOM 32 C LIG 1 8.352 0.688 0.052 0.00 0.00 +0.053 A ATOM 33 C LIG 1 8.191 -0.322 -1.028 0.00 0.00 +0.067 C ATOM 34 N LIG 1 9.599 1.275 0.214 0.00 0.00 -0.252 NA ATOM 35 C LIG 1 9.554 2.142 1.200 0.00 0.00 +0.156 A ATOM 36 S LIG 1 8.045 2.313 1.987 0.00 0.00 -0.075 S ENDBRANCH 28 31 ENDBRANCH 24 25 BRANCH 24 38 ATOM 37 C LIG 1 1.606 -2.826 0.434 0.00 0.00 +0.006 C ATOM 38 C LIG 1 1.447 -1.954 1.676 0.00 0.00 +0.024 C ENDBRANCH 24 38 ENDBRANCH 1 24 TORSDOF 9