REMARK Name = BDB047745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.789 1.308 1.165 0.00 0.00 +0.162 A ATOM 2 C LIG 1 3.762 0.295 1.145 0.00 0.00 +0.164 A ATOM 3 C LIG 1 3.370 -1.032 1.345 0.00 0.00 +0.078 A ATOM 4 C LIG 1 2.049 -1.384 1.589 0.00 0.00 +0.080 A ATOM 5 C LIG 1 1.076 -0.378 1.645 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -0.237 -0.815 1.920 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -0.527 -2.116 2.101 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.482 -2.982 1.998 0.00 0.00 +0.223 A ATOM 9 N LIG 1 1.762 -2.677 1.762 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 1.458 0.970 1.419 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 2.263 3.590 0.684 0.00 0.00 +0.277 C ATOM 12 O LIG 1 3.237 2.588 0.950 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 -1.266 0.151 2.046 0.00 0.00 -0.278 N ATOM 14 H LIG 1 -1.025 0.835 2.750 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.585 -0.140 1.956 0.00 0.00 +0.164 A ATOM 16 S LIG 1 -3.711 0.781 2.891 0.00 0.00 -0.057 S ATOM 17 C LIG 1 -5.012 -0.113 2.226 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.513 -1.032 1.328 0.00 0.00 +0.124 A ATOM 19 N LIG 1 -3.144 -1.036 1.173 0.00 0.00 -0.233 NA BRANCH 17 20 ATOM 20 C LIG 1 -6.423 0.148 2.632 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 -7.129 0.942 1.540 0.00 0.00 +0.222 C ATOM 22 N LIG 1 -7.923 0.150 0.723 0.00 0.00 -0.285 N ATOM 23 H LIG 1 -7.970 -0.838 0.940 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 -6.971 2.156 1.441 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 -8.677 0.560 -0.398 0.00 0.00 +0.036 A ATOM 26 C LIG 1 -8.702 1.865 -0.890 0.00 0.00 +0.061 A ATOM 27 C LIG 1 -9.470 2.168 -2.012 0.00 0.00 +0.125 A ATOM 28 F LIG 1 -9.484 3.423 -2.483 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -10.221 1.194 -2.659 0.00 0.00 +0.038 A ATOM 30 C LIG 1 -10.210 -0.110 -2.173 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -9.437 -0.423 -1.049 0.00 0.00 +0.023 A ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 32 ATOM 32 O LIG 1 5.047 0.707 0.906 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 6.117 -0.232 0.964 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 6.344 -0.917 -0.386 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 6.712 0.093 -1.479 0.00 0.00 +0.084 C BRANCH 35 36 ATOM 36 N LIG 1 6.874 -0.502 -2.809 0.00 0.00 -0.314 NA ATOM 37 H LIG 1 6.003 -0.960 -3.079 0.00 0.00 +0.122 HD BRANCH 36 38 ATOM 38 C LIG 1 7.978 -1.453 -2.947 0.00 0.00 +0.108 C BRANCH 38 39 ATOM 39 C LIG 1 9.378 -0.868 -2.723 0.00 0.00 +0.171 C BRANCH 39 40 ATOM 40 O LIG 1 10.372 -1.866 -2.942 0.00 0.00 -0.394 OA ATOM 41 H LIG 1 10.227 -2.571 -2.289 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 14