REMARK Name = BDB040793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.061 -0.419 -0.862 0.00 0.00 +0.108 C ATOM 2 C LIG 1 1.206 0.364 -1.259 0.00 0.00 +0.129 C ATOM 3 N LIG 1 1.966 -0.611 -0.519 0.00 0.00 -0.326 N ATOM 4 C LIG 1 0.821 -1.042 0.240 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.283 -0.435 -0.040 0.00 0.00 +0.035 A ATOM 6 C LIG 1 3.719 -1.046 1.139 0.00 0.00 +0.062 A ATOM 7 C LIG 1 5.014 -0.836 1.611 0.00 0.00 +0.132 A ATOM 8 F LIG 1 5.375 -1.417 2.765 0.00 0.00 -0.205 F ATOM 9 C LIG 1 5.923 -0.030 0.929 0.00 0.00 +0.035 A ATOM 10 C LIG 1 5.490 0.546 -0.266 0.00 0.00 +0.132 A ATOM 11 F LIG 1 6.325 1.322 -0.973 0.00 0.00 -0.205 F ATOM 12 C LIG 1 4.196 0.352 -0.748 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 7.316 0.199 1.470 0.00 0.00 +0.111 C ATOM 14 C LIG 1 8.404 -0.302 0.523 0.00 0.00 +0.227 C ATOM 15 O LIG 1 8.240 -1.205 -0.295 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 9.643 0.278 0.664 0.00 0.00 -0.256 N ATOM 17 H LIG 1 10.348 -0.042 0.015 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 9.981 1.378 1.411 0.00 0.00 +0.219 C ATOM 19 O LIG 1 11.088 1.900 1.308 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 8.937 1.876 2.379 0.00 0.00 +0.097 C ATOM 21 C LIG 1 7.542 1.677 1.815 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 22 ATOM 22 N LIG 1 -0.539 -1.371 -1.903 0.00 0.00 -0.303 N ATOM 23 H LIG 1 0.140 -1.819 -2.510 0.00 0.00 +0.150 HD BRANCH 22 24 ATOM 24 C LIG 1 -1.850 -1.631 -2.215 0.00 0.00 +0.229 C ATOM 25 S LIG 1 -2.263 -2.596 -3.506 0.00 0.00 +0.006 S BRANCH 24 26 ATOM 26 O LIG 1 -2.736 -1.052 -1.367 0.00 0.00 -0.468 OA BRANCH 26 32 ATOM 27 C LIG 1 -8.934 -0.819 1.142 0.00 0.00 +0.134 C ATOM 28 N LIG 1 -7.811 -0.366 0.334 0.00 0.00 -0.285 N ATOM 29 C LIG 1 -7.193 -1.308 -0.481 0.00 0.00 +0.305 C ATOM 30 N LIG 1 -6.060 -0.926 -1.161 0.00 0.00 -0.278 N ATOM 31 C LIG 1 -5.147 -1.890 -1.790 0.00 0.00 +0.155 C ATOM 32 C LIG 1 -4.092 -0.767 -1.800 0.00 0.00 +0.210 C ATOM 33 C LIG 1 -4.964 -0.075 -0.729 0.00 0.00 +0.155 C ATOM 34 O LIG 1 -7.638 -2.452 -0.606 0.00 0.00 -0.252 OA BRANCH 28 35 ATOM 35 C LIG 1 -7.546 1.051 0.336 0.00 0.00 +0.077 C ATOM 36 C LIG 1 -7.698 1.897 -0.903 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -8.659 2.067 0.230 0.00 0.00 +0.024 C ENDBRANCH 28 35 ENDBRANCH 26 32 ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 7