REMARK Name = BDB030468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.511 -0.080 -2.485 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -2.630 0.754 -2.484 0.00 0.00 +0.289 A ATOM 3 O LIG 1 -2.861 1.586 -3.359 0.00 0.00 -0.264 OA ATOM 4 C LIG 1 -3.566 0.575 -1.337 0.00 0.00 +0.209 A ATOM 5 F LIG 1 -4.685 1.328 -1.400 0.00 0.00 -0.198 F ATOM 6 C LIG 1 -3.347 -0.298 -0.333 0.00 0.00 +0.086 A ATOM 7 C LIG 1 -2.137 -1.125 -0.430 0.00 0.00 +0.077 A ATOM 8 C LIG 1 -1.312 -1.022 -1.484 0.00 0.00 +0.104 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.800 -2.130 0.621 0.00 0.00 +0.245 C ATOM 10 O LIG 1 -2.659 -2.835 1.140 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -0.499 -2.178 1.020 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -0.297 -2.743 1.835 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 0.166 -1.425 0.830 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.208 -0.535 0.731 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.105 -1.459 1.169 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.925 0.366 1.546 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.872 -0.154 2.449 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.028 -1.484 2.542 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -6.655 0.662 3.261 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -6.506 2.041 3.175 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -7.660 3.284 4.373 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -5.584 2.592 2.286 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -4.803 1.757 1.475 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 -0.546 0.056 -3.583 0.00 0.00 +0.163 C BRANCH 24 28 ATOM 25 C LIG 1 2.578 0.930 -1.629 0.00 0.00 +0.175 A ATOM 26 C LIG 1 1.281 1.002 -2.123 0.00 0.00 +0.169 A ATOM 27 F LIG 1 0.405 1.857 -1.574 0.00 0.00 -0.201 F ATOM 28 C LIG 1 0.890 0.118 -3.125 0.00 0.00 +0.012 A ATOM 29 C LIG 1 1.859 -0.743 -3.653 0.00 0.00 +0.028 A ATOM 30 C LIG 1 3.140 -0.724 -3.113 0.00 0.00 +0.113 A ATOM 31 N LIG 1 3.513 0.070 -2.084 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 2.924 1.619 -0.433 0.00 0.00 -0.187 N ATOM 33 H LIG 1 2.334 2.440 -0.296 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 2.748 0.654 0.932 0.00 0.00 +0.110 S ATOM 35 O LIG 1 2.869 1.520 2.078 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 1.599 -0.209 0.755 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 4.124 -0.291 0.806 0.00 0.00 -0.177 NA ATOM 38 H LIG 1 4.091 -0.795 -0.085 0.00 0.00 +0.149 HD BRANCH 37 39 ATOM 39 C LIG 1 5.415 0.387 1.028 0.00 0.00 +0.107 C BRANCH 39 41 ATOM 40 C LIG 1 6.495 -1.608 2.171 0.00 0.00 +0.005 C ATOM 41 C LIG 1 6.545 -0.641 0.996 0.00 0.00 +0.013 C ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 10