REMARK Name = BDB053484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.805 0.469 -0.383 0.00 0.00 +0.174 A ATOM 2 C LIG 1 1.848 1.857 -0.219 0.00 0.00 +0.063 A ATOM 3 BR LIG 1 3.494 2.772 0.007 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 0.667 2.603 -0.236 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.565 1.958 -0.402 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -0.600 0.559 -0.535 0.00 0.00 +0.132 A ATOM 7 C LIG 1 0.581 -0.186 -0.532 0.00 0.00 +0.096 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.797 2.755 -0.425 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -2.664 2.857 0.592 0.00 0.00 +0.081 C ATOM 10 C LIG 1 -2.556 2.259 1.968 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -1.591 1.625 2.369 0.00 0.00 -0.267 OA ATOM 12 N LIG 1 -3.675 2.522 2.729 0.00 0.00 -0.135 NA ATOM 13 C LIG 1 -4.531 3.231 2.088 0.00 0.00 +0.247 C ATOM 14 S LIG 1 -4.151 3.730 0.475 0.00 0.00 -0.029 S BRANCH 13 15 ATOM 15 O LIG 1 -5.698 3.594 2.641 0.00 0.00 -0.489 OA ATOM 16 H LIG 1 -6.218 4.112 2.007 0.00 0.00 +0.294 HD ENDBRANCH 13 15 ENDBRANCH 5 8 BRANCH 1 17 ATOM 17 O LIG 1 2.970 -0.254 -0.359 0.00 0.00 -0.341 OA BRANCH 17 18 ATOM 18 S LIG 1 3.452 -0.980 -1.744 0.00 0.00 +0.151 S ATOM 19 O LIG 1 3.369 -0.034 -2.841 0.00 0.00 -0.131 OA ATOM 20 O LIG 1 2.798 -2.274 -1.830 0.00 0.00 -0.131 OA BRANCH 18 25 ATOM 21 C LIG 1 9.371 -1.960 -0.799 0.00 0.00 +0.044 C ATOM 22 C LIG 1 7.910 -1.727 -1.051 0.00 0.00 -0.050 A ATOM 23 C LIG 1 7.446 -0.445 -1.378 0.00 0.00 +0.005 A ATOM 24 C LIG 1 6.085 -0.218 -1.589 0.00 0.00 +0.031 A ATOM 25 C LIG 1 5.182 -1.276 -1.450 0.00 0.00 +0.128 A ATOM 26 C LIG 1 5.627 -2.557 -1.117 0.00 0.00 +0.031 A ATOM 27 C LIG 1 6.990 -2.776 -0.911 0.00 0.00 +0.005 A ENDBRANCH 18 25 ENDBRANCH 17 18 ENDBRANCH 1 17 BRANCH 6 28 ATOM 28 O LIG 1 -1.815 -0.039 -0.742 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.118 -1.054 0.225 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 C LIG 1 -3.603 -0.996 0.503 0.00 0.00 -0.010 A ATOM 31 C LIG 1 -4.079 -0.857 1.813 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -5.449 -0.769 2.066 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -6.375 -0.831 1.014 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -5.899 -0.982 -0.298 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -4.528 -1.069 -0.549 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -7.851 -0.697 1.296 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -8.195 0.572 1.659 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -8.638 -1.002 0.226 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -8.272 -1.504 2.311 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 9