REMARK Name = BDB017904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.233 1.714 -0.008 0.00 0.00 -0.011 A ATOM 2 C LIG 1 1.908 2.160 0.123 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.875 1.272 -0.145 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.558 1.541 -0.130 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.191 0.352 -0.422 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.260 -0.735 -0.783 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.056 2.628 0.092 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.071 -0.050 -0.531 0.00 0.00 +0.054 A ATOM 9 C LIG 1 2.371 -0.483 -0.688 0.00 0.00 +0.132 A ATOM 10 F LIG 1 2.646 -1.712 -1.137 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.442 0.377 -0.416 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.505 -1.150 -2.252 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.135 -0.491 -3.323 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.115 -0.850 -4.653 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.025 -1.859 -4.941 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.332 -2.299 -6.574 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.696 -2.507 -3.911 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.444 -2.148 -2.582 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.421 2.673 -0.867 0.00 0.00 +0.049 C ATOM 20 C LIG 1 4.410 2.640 0.288 0.00 0.00 +0.111 C BRANCH 20 21 ATOM 21 O LIG 1 3.941 3.990 0.431 0.00 0.00 -0.382 OA ATOM 22 H LIG 1 4.592 4.436 1.009 0.00 0.00 +0.211 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 5.088 2.242 1.621 0.00 0.00 +0.195 C BRANCH 23 24 ATOM 24 O LIG 1 6.086 3.206 1.978 0.00 0.00 -0.392 OA ATOM 25 H LIG 1 6.915 2.950 1.536 0.00 0.00 +0.210 HD ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 6 26 ATOM 26 O LIG 1 -0.512 -1.737 0.204 0.00 0.00 -0.347 OA BRANCH 26 27 ATOM 27 C LIG 1 0.117 -3.002 0.060 0.00 0.00 +0.172 C BRANCH 27 28 ATOM 28 C LIG 1 0.444 -3.544 1.439 0.00 0.00 +0.017 C ATOM 29 C LIG 1 1.675 -3.008 2.147 0.00 0.00 +0.012 C ATOM 30 C LIG 1 1.697 -4.396 1.572 0.00 0.00 +0.012 C BRANCH 28 31 ATOM 31 C LIG 1 -0.788 -3.854 2.265 0.00 0.00 +0.165 C BRANCH 31 32 ATOM 32 O LIG 1 -0.460 -4.442 3.519 0.00 0.00 -0.394 OA ATOM 33 H LIG 1 -0.177 -5.354 3.340 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 6 26 BRANCH 5 34 ATOM 34 C LIG 1 -2.638 0.243 -0.522 0.00 0.00 +0.148 C BRANCH 34 35 ATOM 35 C LIG 1 -3.352 0.661 0.751 0.00 0.00 -0.005 A ATOM 36 C LIG 1 -4.408 1.593 0.810 0.00 0.00 +0.094 A ATOM 37 C LIG 1 -5.016 1.910 2.038 0.00 0.00 +0.047 A ATOM 38 C LIG 1 -4.577 1.307 3.212 0.00 0.00 +0.043 A ATOM 39 CL LIG 1 -5.324 1.702 4.710 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -3.546 0.379 3.179 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -2.944 0.058 1.961 0.00 0.00 +0.008 A BRANCH 36 42 ATOM 42 S LIG 1 -5.096 2.364 -0.648 0.00 0.00 -0.006 S ATOM 43 O LIG 1 -6.309 3.052 -0.244 0.00 0.00 -0.170 OA ATOM 44 O LIG 1 -5.160 1.351 -1.685 0.00 0.00 -0.170 OA ATOM 45 C LIG 1 -3.918 3.605 -1.110 0.00 0.00 +0.200 C ENDBRANCH 36 42 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 13