REMARK Name = BDB002013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.764 1.006 1.006 0.00 0.00 +0.179 A ATOM 2 N LIG 1 -0.299 2.311 1.004 0.00 0.00 -0.235 N ATOM 3 C LIG 1 0.845 2.293 1.762 0.00 0.00 +0.207 A ATOM 4 N LIG 1 1.081 1.078 2.198 0.00 0.00 -0.121 NA ATOM 5 N LIG 1 0.093 0.267 1.702 0.00 0.00 -0.127 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.217 -0.581 -0.991 0.00 0.00 +0.162 A ATOM 7 C LIG 1 -3.068 -1.373 -0.802 0.00 0.00 +0.162 A ATOM 8 C LIG 1 -1.954 -0.832 -0.148 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.956 0.493 0.322 0.00 0.00 +0.024 A ATOM 10 C LIG 1 -3.111 1.260 0.143 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -4.230 0.731 -0.511 0.00 0.00 +0.050 A BRANCH 6 13 ATOM 12 C LIG 1 -6.438 -0.409 -1.856 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.264 -1.180 -1.644 0.00 0.00 -0.491 OA ENDBRANCH 6 13 BRANCH 7 14 ATOM 14 O LIG 1 -3.132 -2.653 -1.295 0.00 0.00 -0.491 OA ATOM 15 C LIG 1 -2.034 -3.517 -1.036 0.00 0.00 +0.277 C ENDBRANCH 7 14 ENDBRANCH 1 9 BRANCH 2 16 ATOM 16 N LIG 1 -0.833 3.439 0.280 0.00 0.00 -0.239 N ATOM 17 H LIG 1 -0.547 3.394 -0.698 0.00 0.00 +0.143 HD ATOM 18 H LIG 1 -0.427 4.308 0.633 0.00 0.00 +0.143 HD ENDBRANCH 2 16 BRANCH 3 19 ATOM 19 S LIG 1 1.845 3.682 2.011 0.00 0.00 -0.075 S BRANCH 19 20 ATOM 20 C LIG 1 3.384 2.900 2.583 0.00 0.00 +0.173 C BRANCH 20 21 ATOM 21 C LIG 1 4.088 2.189 1.435 0.00 0.00 +0.229 C ATOM 22 N LIG 1 3.700 0.870 1.303 0.00 0.00 -0.267 N ATOM 23 H LIG 1 2.907 0.539 1.847 0.00 0.00 +0.156 HD ATOM 24 O LIG 1 4.893 2.792 0.731 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 4.173 -0.004 0.346 0.00 0.00 +0.168 A ATOM 26 N LIG 1 5.165 0.229 -0.518 0.00 0.00 -0.063 NA ATOM 27 O LIG 1 5.296 -0.916 -1.278 0.00 0.00 -0.358 OA ATOM 28 C LIG 1 4.385 -1.836 -0.868 0.00 0.00 +0.136 A ATOM 29 C LIG 1 4.389 -3.125 -1.580 0.00 0.00 +0.089 C ATOM 30 C LIG 1 3.648 -1.307 0.161 0.00 0.00 +0.091 A ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 8