REMARK Name = BDB026156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.247 -1.268 0.048 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.293 0.034 -0.065 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.688 0.210 -0.057 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.578 -0.875 0.050 0.00 0.00 +0.021 A ATOM 5 C LIG 1 2.017 -2.152 0.160 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.806 -3.233 0.255 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.639 -2.348 0.161 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.359 -3.727 -1.529 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.654 -2.257 -1.200 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.478 -2.133 0.037 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.288 -0.911 -0.015 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.675 -2.164 1.294 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.386 -3.603 1.739 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.368 -1.321 1.269 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.607 -1.582 0.040 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.347 -1.415 -1.217 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 4.036 -0.663 0.051 0.00 0.00 +0.003 A ATOM 18 C LIG 1 4.660 0.175 -0.882 0.00 0.00 +0.121 A ATOM 19 N LIG 1 5.992 0.423 -0.940 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 6.745 -0.216 -0.012 0.00 0.00 +0.176 A ATOM 21 C LIG 1 6.253 -1.063 0.966 0.00 0.00 +0.048 A ATOM 22 C LIG 1 4.878 -1.285 0.989 0.00 0.00 +0.013 A BRANCH 20 23 ATOM 23 S LIG 1 8.487 0.132 -0.082 0.00 0.00 +0.011 S ATOM 24 O LIG 1 9.130 -1.010 -0.707 0.00 0.00 -0.168 OA ATOM 25 O LIG 1 8.886 0.572 1.245 0.00 0.00 -0.168 OA ATOM 26 C LIG 1 8.644 1.519 -1.173 0.00 0.00 +0.202 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 27 ATOM 27 N LIG 1 -0.601 1.124 -0.160 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -1.572 0.865 -0.062 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.305 2.444 -0.407 0.00 0.00 +0.250 C ATOM 30 O LIG 1 0.785 2.940 -0.653 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -1.524 3.301 -0.420 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -2.251 3.690 0.783 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -3.342 4.473 0.667 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -3.804 4.936 -0.665 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -4.805 5.629 -0.782 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -3.042 4.531 -1.733 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -3.344 4.869 -2.641 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -1.925 3.741 -1.624 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -1.742 3.227 2.113 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -2.418 3.789 3.148 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -1.888 1.884 2.249 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -0.433 3.513 2.301 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 6