REMARK Name = BDB063684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.733 0.569 -0.685 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -0.682 1.445 -0.182 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.247 -0.386 -0.485 0.00 0.00 +0.280 C ATOM 4 O LIG 1 0.165 -1.482 -1.038 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 8 ATOM 5 CA LIG 1 -5.162 0.749 -0.558 0.00 0.00 +0.124 C ATOM 6 N LIG 1 -3.966 0.508 -1.175 0.00 0.00 -0.249 N ATOM 7 C LIG 1 -3.069 -0.591 -0.860 0.00 0.00 +0.169 C ATOM 8 CA LIG 1 -1.933 0.262 -1.509 0.00 0.00 +0.191 C ATOM 9 S LIG 1 -3.018 -0.816 0.946 0.00 0.00 -0.131 S ATOM 10 C LIG 1 -4.804 -1.151 1.055 0.00 0.00 +0.106 C ATOM 11 C LIG 1 -3.010 1.381 -1.578 0.00 0.00 +0.244 C ATOM 12 O LIG 1 -3.013 2.573 -1.779 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 -5.629 -0.045 0.434 0.00 0.00 -0.006 C BRANCH 5 15 ATOM 14 O LIG 1 -6.209 2.155 -2.217 0.00 0.00 -0.244 OA ATOM 15 C LIG 1 -5.930 1.923 -1.055 0.00 0.00 +0.351 C BRANCH 15 16 ATOM 16 OXT LIG 1 -6.268 2.766 -0.061 0.00 0.00 -0.476 OA ATOM 17 HXT LIG 1 -6.659 3.527 -0.541 0.00 0.00 +0.295 HD ENDBRANCH 15 16 ENDBRANCH 5 15 BRANCH 13 18 ATOM 18 C LIG 1 -6.993 0.105 1.052 0.00 0.00 +0.189 C BRANCH 18 19 ATOM 19 O LIG 1 -7.614 -1.174 1.066 0.00 0.00 -0.391 OA ATOM 20 H LIG 1 -8.509 -1.048 1.426 0.00 0.00 +0.210 HD ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 1 8 BRANCH 3 21 ATOM 21 C LIG 1 1.331 0.004 0.396 0.00 0.00 +0.190 A ATOM 22 O LIG 1 2.308 -0.925 0.649 0.00 0.00 -0.452 OA ATOM 23 C LIG 1 3.223 -0.354 1.481 0.00 0.00 +0.143 A ATOM 24 C LIG 1 2.846 0.937 1.777 0.00 0.00 +0.049 A ATOM 25 C LIG 1 1.633 1.169 1.081 0.00 0.00 +0.055 A BRANCH 23 26 ATOM 26 C LIG 1 4.377 -1.201 1.876 0.00 0.00 +0.303 C BRANCH 26 27 ATOM 27 O LIG 1 5.583 -0.475 1.632 0.00 0.00 -0.483 OA BRANCH 27 28 ATOM 28 C LIG 1 6.195 -0.588 0.411 0.00 0.00 +0.139 A ATOM 29 C LIG 1 7.503 -0.079 0.312 0.00 0.00 +0.084 A ATOM 30 CL LIG 1 8.294 0.632 1.677 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 8.209 -0.135 -0.892 0.00 0.00 +0.039 A ATOM 32 C LIG 1 7.605 -0.698 -2.012 0.00 0.00 +0.019 A ATOM 33 BR LIG 1 8.550 -0.777 -3.648 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 6.308 -1.198 -1.938 0.00 0.00 +0.019 A ATOM 35 C LIG 1 5.603 -1.141 -0.730 0.00 0.00 +0.048 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 21 TORSDOF 9