REMARK Name = BDB049312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.229 -1.129 -0.756 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.127 -1.360 -0.051 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.918 -0.104 -0.452 0.00 0.00 +0.107 C ATOM 4 C LIG 1 -3.207 0.127 0.278 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -4.305 0.097 -0.536 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.525 0.285 0.129 0.00 0.00 +0.051 A ATOM 7 C LIG 1 -5.278 0.430 1.477 0.00 0.00 +0.080 A ATOM 8 CL LIG 1 -6.448 0.680 2.710 0.00 0.00 -0.076 Cl ATOM 9 N LIG 1 -3.925 -0.127 -1.827 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.545 -0.199 -2.621 0.00 0.00 +0.155 HD ATOM 11 S LIG 1 -3.625 0.330 1.894 0.00 0.00 -0.079 S ATOM 12 C LIG 1 -2.538 -0.264 -1.905 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -1.918 -0.458 -2.942 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.835 1.017 -0.434 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -0.343 1.422 0.992 0.00 0.00 +0.023 C ATOM 16 C LIG 1 0.385 2.765 0.994 0.00 0.00 +0.002 C ATOM 17 C LIG 1 -0.561 3.899 0.599 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -1.661 3.449 -0.363 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -1.192 2.298 -1.249 0.00 0.00 +0.023 C ATOM 20 N LIG 1 0.329 0.340 -1.105 0.00 0.00 -0.298 NA ATOM 21 H LIG 1 0.167 0.391 -2.121 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 22 ATOM 22 C LIG 1 -1.797 -2.707 -0.287 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -2.460 -3.336 0.781 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -2.479 -2.738 1.983 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -3.104 -4.564 0.620 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -3.924 -5.306 1.940 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -3.096 -5.195 -0.620 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -2.444 -4.592 -1.694 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.801 -3.360 -1.530 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 1 31 ATOM 30 O LIG 1 1.371 -2.450 0.950 0.00 0.00 -0.274 OA ATOM 31 C LIG 1 1.424 -1.547 0.122 0.00 0.00 +0.231 C ATOM 32 N LIG 1 2.578 -0.846 -0.178 0.00 0.00 -0.311 N ATOM 33 H LIG 1 2.390 0.023 -0.674 0.00 0.00 +0.149 HD BRANCH 32 34 ATOM 34 C LIG 1 3.794 -0.992 0.610 0.00 0.00 +0.073 C ATOM 35 C LIG 1 3.733 -0.154 1.901 0.00 0.00 +0.025 C ATOM 36 C LIG 1 4.476 1.181 1.814 0.00 0.00 +0.033 C ATOM 37 C LIG 1 4.450 1.767 0.410 0.00 0.00 +0.115 C ATOM 38 C LIG 1 5.106 0.835 -0.611 0.00 0.00 +0.033 C ATOM 39 C LIG 1 5.022 -0.646 -0.234 0.00 0.00 +0.025 C BRANCH 37 40 ATOM 40 O LIG 1 5.125 3.020 0.418 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 5.087 3.381 -0.485 0.00 0.00 +0.210 HD ENDBRANCH 37 40 ENDBRANCH 32 34 ENDBRANCH 1 31 TORSDOF 4