REMARK Name = BDB063708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.772 -0.642 -2.193 0.00 0.00 -0.295 N ATOM 2 H LIG 1 1.830 -1.556 -1.764 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.533 -0.138 -2.545 0.00 0.00 +0.280 C ATOM 4 O LIG 1 0.437 1.006 -2.988 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 4.822 1.342 1.348 0.00 0.00 -0.010 C ATOM 6 C LIG 1 3.432 1.962 1.417 0.00 0.00 +0.108 C ATOM 7 S LIG 1 2.207 1.106 0.373 0.00 0.00 -0.131 S ATOM 8 C LIG 1 3.232 1.240 -1.119 0.00 0.00 +0.169 C ATOM 9 N LIG 1 4.479 0.550 -0.874 0.00 0.00 -0.249 N ATOM 10 C LIG 1 4.309 -0.440 -1.779 0.00 0.00 +0.244 C ATOM 11 O LIG 1 4.910 -1.465 -2.001 0.00 0.00 -0.273 OA ATOM 12 CA LIG 1 2.985 0.214 -2.270 0.00 0.00 +0.191 C ATOM 13 CA LIG 1 5.221 0.621 0.269 0.00 0.00 +0.126 C BRANCH 5 15 ATOM 14 C LIG 1 5.461 2.366 3.552 0.00 0.00 +0.009 C ATOM 15 C LIG 1 5.683 1.540 2.520 0.00 0.00 -0.001 C ENDBRANCH 5 15 BRANCH 13 16 ATOM 16 C LIG 1 6.514 -0.112 0.235 0.00 0.00 +0.352 C ATOM 17 O LIG 1 7.460 0.147 -0.487 0.00 0.00 -0.244 OA BRANCH 16 18 ATOM 18 OXT LIG 1 6.520 -1.159 1.080 0.00 0.00 -0.476 OA ATOM 19 HXT LIG 1 7.367 -1.610 0.881 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 1 12 BRANCH 3 20 ATOM 20 C LIG 1 -0.587 -1.039 -2.353 0.00 0.00 +0.190 A ATOM 21 O LIG 1 -1.842 -0.566 -2.635 0.00 0.00 -0.453 OA ATOM 22 C LIG 1 -2.735 -1.562 -2.377 0.00 0.00 +0.131 A ATOM 23 C LIG 1 -2.069 -2.687 -1.944 0.00 0.00 +0.048 A ATOM 24 C LIG 1 -0.692 -2.352 -1.924 0.00 0.00 +0.055 A BRANCH 22 25 ATOM 25 C LIG 1 -4.167 -1.248 -2.612 0.00 0.00 +0.234 C BRANCH 25 26 ATOM 26 O LIG 1 -4.652 -0.474 -1.515 0.00 0.00 -0.367 OA BRANCH 26 27 ATOM 27 C LIG 1 -5.122 -1.277 -0.432 0.00 0.00 +0.197 C BRANCH 27 28 ATOM 28 C LIG 1 -5.535 -0.426 0.750 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -6.178 -1.000 1.862 0.00 0.00 +0.047 A ATOM 30 CL LIG 1 -6.530 -2.693 1.927 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 -6.548 -0.222 2.962 0.00 0.00 +0.035 A ATOM 32 C LIG 1 -6.273 1.142 2.965 0.00 0.00 +0.019 A ATOM 33 BR LIG 1 -6.771 2.198 4.452 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 -5.628 1.734 1.883 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -5.260 0.953 0.785 0.00 0.00 +0.008 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 20 TORSDOF 9