REMARK Name = BDB043068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.775 -0.861 0.663 0.00 0.00 +0.184 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.083 -1.206 -0.803 0.00 0.00 +0.328 C ATOM 3 O LIG 1 -1.732 -0.469 -1.541 0.00 0.00 -0.249 OA BRANCH 2 5 ATOM 4 C LIG 1 -0.925 -2.801 -2.508 0.00 0.00 +0.280 C ATOM 5 O LIG 1 -0.602 -2.426 -1.169 0.00 0.00 -0.467 OA ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 N LIG 1 -2.006 -0.827 1.505 0.00 0.00 -0.331 N ATOM 7 H LIG 1 -2.489 0.060 1.318 0.00 0.00 +0.147 HD BRANCH 6 8 ATOM 8 C LIG 1 -2.970 -1.855 1.484 0.00 0.00 +0.042 A ATOM 9 C LIG 1 -4.346 -1.582 1.711 0.00 0.00 +0.080 A ATOM 10 C LIG 1 -5.283 -2.631 1.796 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -4.881 -3.956 1.671 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -3.538 -4.242 1.474 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -2.599 -3.207 1.398 0.00 0.00 +0.024 A BRANCH 9 14 ATOM 14 C LIG 1 -4.922 -0.212 1.853 0.00 0.00 +0.341 C ATOM 15 O LIG 1 -5.976 0.020 2.425 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 -4.152 0.697 1.204 0.00 0.00 -0.456 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.703 2.016 1.102 0.00 0.00 +0.268 C BRANCH 17 18 ATOM 18 C LIG 1 -5.439 2.156 -0.205 0.00 0.00 -0.010 A ATOM 19 C LIG 1 -6.802 2.481 -0.224 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -7.481 2.611 -1.437 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.806 2.415 -2.641 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.452 2.084 -2.633 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.771 1.955 -1.422 0.00 0.00 +0.007 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 14 ENDBRANCH 6 8 ENDBRANCH 1 6 BRANCH 1 24 ATOM 24 C LIG 1 0.375 -1.633 1.332 0.00 0.00 +0.068 C BRANCH 24 25 ATOM 25 C LIG 1 1.737 -1.083 0.960 0.00 0.00 -0.045 A ATOM 26 C LIG 1 2.482 -1.655 -0.077 0.00 0.00 +0.007 A ATOM 27 C LIG 1 3.725 -1.124 -0.426 0.00 0.00 +0.046 A ATOM 28 C LIG 1 4.246 -0.018 0.250 0.00 0.00 +0.121 A ATOM 29 C LIG 1 3.509 0.554 1.286 0.00 0.00 +0.046 A ATOM 30 C LIG 1 2.262 0.025 1.637 0.00 0.00 +0.007 A BRANCH 28 31 ATOM 31 O LIG 1 5.469 0.397 -0.196 0.00 0.00 -0.487 OA BRANCH 31 32 ATOM 32 C LIG 1 6.055 1.519 0.459 0.00 0.00 +0.264 C BRANCH 32 33 ATOM 33 C LIG 1 7.377 1.819 -0.203 0.00 0.00 -0.010 A ATOM 34 C LIG 1 7.411 2.393 -1.482 0.00 0.00 +0.007 A ATOM 35 C LIG 1 8.630 2.671 -2.102 0.00 0.00 +0.000 A ATOM 36 C LIG 1 9.826 2.373 -1.453 0.00 0.00 +0.000 A ATOM 37 C LIG 1 9.805 1.793 -0.186 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.587 1.514 0.436 0.00 0.00 +0.007 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13