REMARK Name = BDB055536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.646 -0.100 0.097 0.00 0.00 -0.267 N ATOM 2 C LIG 1 -2.273 -1.379 0.709 0.00 0.00 +0.160 C ATOM 3 C LIG 1 -1.391 -1.062 1.920 0.00 0.00 +0.078 C ATOM 4 S LIG 1 -1.726 -1.396 3.529 0.00 0.00 -0.038 S ATOM 5 N LIG 1 -0.162 -0.489 1.677 0.00 0.00 -0.310 N ATOM 6 H LIG 1 0.445 -0.471 2.492 0.00 0.00 +0.152 HD ATOM 7 C LIG 1 0.402 -0.107 0.441 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -0.307 0.262 -0.713 0.00 0.00 +0.058 A ATOM 9 C LIG 1 0.413 0.550 -1.884 0.00 0.00 +0.017 A ATOM 10 C LIG 1 1.809 0.502 -1.903 0.00 0.00 +0.024 A ATOM 11 C LIG 1 2.537 0.222 -0.746 0.00 0.00 +0.029 A ATOM 12 C LIG 1 1.813 -0.104 0.409 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -1.772 0.544 -0.771 0.00 0.00 +0.250 C ATOM 14 O LIG 1 -2.164 1.373 -1.591 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 -3.372 -2.445 0.767 0.00 0.00 -0.021 A ATOM 16 C LIG 1 -3.433 -3.392 -0.278 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -4.423 -4.379 -0.316 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -5.381 -4.433 0.689 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.602 -5.642 0.645 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.358 -3.506 1.724 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.366 -2.518 1.758 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 11 22 ATOM 22 N LIG 1 3.928 0.144 -0.837 0.00 0.00 -0.340 N ATOM 23 H LIG 1 4.296 0.712 -1.597 0.00 0.00 +0.146 HD BRANCH 22 24 ATOM 24 C LIG 1 4.747 0.245 0.364 0.00 0.00 +0.136 C BRANCH 24 25 ATOM 25 C LIG 1 6.204 0.311 -0.033 0.00 0.00 -0.030 A ATOM 26 C LIG 1 6.931 1.501 0.099 0.00 0.00 +0.006 A ATOM 27 C LIG 1 8.276 1.556 -0.277 0.00 0.00 +0.013 A ATOM 28 C LIG 1 8.917 0.425 -0.805 0.00 0.00 +0.055 A ATOM 29 C LIG 1 8.188 -0.766 -0.937 0.00 0.00 +0.013 A ATOM 30 C LIG 1 6.845 -0.821 -0.559 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 10.374 0.476 -1.192 0.00 0.00 +0.417 C ATOM 32 F LIG 1 10.668 -0.314 -2.264 0.00 0.00 -0.166 F ATOM 33 F LIG 1 10.799 1.727 -1.527 0.00 0.00 -0.166 F ATOM 34 F LIG 1 11.192 0.060 -0.186 0.00 0.00 -0.166 F ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 11 22 BRANCH 1 35 ATOM 35 C LIG 1 -3.998 0.480 0.269 0.00 0.00 +0.216 C BRANCH 35 36 ATOM 36 C LIG 1 -3.943 1.881 0.892 0.00 0.00 -0.016 A ATOM 37 C LIG 1 -4.001 3.050 0.117 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -3.920 4.312 0.714 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -3.775 4.418 2.093 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -3.670 5.970 2.828 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -3.711 3.273 2.882 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -3.792 2.013 2.285 0.00 0.00 +0.007 A ENDBRANCH 35 36 BRANCH 35 43 ATOM 43 C LIG 1 -4.939 0.335 -0.953 0.00 0.00 +0.332 C ATOM 44 O LIG 1 -6.018 0.908 -1.070 0.00 0.00 -0.248 OA BRANCH 43 46 ATOM 45 C LIG 1 -5.323 -0.802 -2.969 0.00 0.00 +0.280 C ATOM 46 O LIG 1 -4.478 -0.600 -1.837 0.00 0.00 -0.466 OA ENDBRANCH 43 46 ENDBRANCH 35 43 ENDBRANCH 1 35 TORSDOF 9