REMARK Name = BDB049996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.925 1.021 -0.133 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.960 1.661 -0.797 0.00 0.00 +0.169 A ATOM 3 F LIG 1 -1.838 2.946 -1.163 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -3.136 0.974 -1.094 0.00 0.00 +0.181 A ATOM 5 F LIG 1 -4.081 1.633 -1.782 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.320 -0.375 -0.739 0.00 0.00 +0.084 A ATOM 7 C LIG 1 -2.246 -1.018 -0.074 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -1.062 -0.319 0.231 0.00 0.00 +0.029 A ENDROOT BRANCH 1 10 ATOM 9 N LIG 1 1.302 1.218 0.773 0.00 0.00 -0.188 NA ATOM 10 C LIG 1 0.305 1.775 0.163 0.00 0.00 +0.141 C BRANCH 9 13 ATOM 11 O LIG 1 4.544 2.272 1.572 0.00 0.00 -0.272 OA ATOM 12 C LIG 1 3.569 1.528 1.457 0.00 0.00 +0.254 C ATOM 13 N LIG 1 2.383 2.016 0.966 0.00 0.00 -0.206 N ATOM 14 H LIG 1 2.372 2.988 0.669 0.00 0.00 +0.177 HD BRANCH 12 15 ATOM 15 C LIG 1 3.625 0.086 1.847 0.00 0.00 +0.269 C BRANCH 15 16 ATOM 16 S LIG 1 4.313 -0.865 0.532 0.00 0.00 +0.005 S ATOM 17 O LIG 1 4.421 -2.238 0.997 0.00 0.00 -0.169 OA ATOM 18 O LIG 1 3.607 -0.581 -0.705 0.00 0.00 -0.169 OA BRANCH 16 19 ATOM 19 C LIG 1 5.983 -0.277 0.342 0.00 0.00 +0.089 A ATOM 20 C LIG 1 6.973 -0.737 1.217 0.00 0.00 +0.028 A ATOM 21 C LIG 1 8.289 -0.296 1.056 0.00 0.00 +0.022 A ATOM 22 C LIG 1 8.605 0.586 0.022 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 10.227 1.125 -0.172 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 7.619 1.028 -0.861 0.00 0.00 +0.022 A ATOM 25 C LIG 1 6.301 0.591 -0.707 0.00 0.00 +0.028 A ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 9 13 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 N LIG 1 -4.530 -1.063 -0.969 0.00 0.00 -0.309 N ATOM 27 H LIG 1 -4.406 -2.079 -1.049 0.00 0.00 +0.152 HD BRANCH 26 28 ATOM 28 C LIG 1 -5.881 -0.677 -1.043 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -6.800 -1.549 -1.655 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -6.368 -2.735 -2.115 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -8.148 -1.233 -1.797 0.00 0.00 +0.054 A ATOM 32 C LIG 1 -8.607 -0.011 -1.320 0.00 0.00 +0.016 A ATOM 33 I LIG 1 -10.612 0.491 -1.516 0.00 0.00 -0.044 I ATOM 34 C LIG 1 -7.725 0.878 -0.706 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -6.370 0.544 -0.571 0.00 0.00 +0.027 A ENDBRANCH 26 28 ENDBRANCH 6 26 BRANCH 7 36 ATOM 36 C LIG 1 -2.284 -2.436 0.369 0.00 0.00 +0.339 C ATOM 37 O LIG 1 -1.595 -2.917 1.249 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.137 -3.196 -0.343 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 -3.008 -4.098 0.028 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 7 36 TORSDOF 9