REMARK Name = BDB034934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.372 -2.124 0.239 0.00 0.00 -0.005 A ATOM 2 C LIG 1 -0.703 -1.635 -0.929 0.00 0.00 -0.011 A ATOM 3 C LIG 1 0.324 -0.652 -0.787 0.00 0.00 +0.006 A ATOM 4 C LIG 1 0.952 -0.160 -1.958 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.610 -0.606 -3.232 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.372 -1.566 -3.374 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.675 -0.197 0.515 0.00 0.00 +0.071 A ATOM 8 C LIG 1 0.011 -0.688 1.637 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -1.013 -2.072 -2.243 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.996 -1.633 1.503 0.00 0.00 +0.008 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 1.713 0.779 0.765 0.00 0.00 -0.104 N ATOM 12 C LIG 1 1.362 2.097 0.439 0.00 0.00 +0.425 C ATOM 13 O LIG 1 0.226 2.508 0.248 0.00 0.00 -0.224 OA BRANCH 11 14 ATOM 14 S LIG 1 3.280 0.170 0.825 0.00 0.00 +0.085 S ATOM 15 O LIG 1 3.304 -1.058 1.597 0.00 0.00 -0.149 OA ATOM 16 O LIG 1 3.804 0.164 -0.530 0.00 0.00 -0.149 OA BRANCH 14 17 ATOM 17 C LIG 1 4.243 1.352 1.750 0.00 0.00 +0.123 A ATOM 18 C LIG 1 4.000 1.641 3.096 0.00 0.00 +0.048 A ATOM 19 BR LIG 1 2.606 0.877 4.128 0.00 0.00 -0.048 Br ATOM 20 C LIG 1 4.820 2.564 3.769 0.00 0.00 +0.062 A ATOM 21 C LIG 1 5.878 3.192 3.112 0.00 0.00 +0.121 A ATOM 22 C LIG 1 6.116 2.898 1.770 0.00 0.00 +0.047 A ATOM 23 C LIG 1 5.312 1.980 1.092 0.00 0.00 +0.033 A BRANCH 21 24 ATOM 24 O LIG 1 6.736 4.105 3.658 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 6.627 4.338 5.057 0.00 0.00 +0.277 C ENDBRANCH 21 24 ENDBRANCH 14 17 ENDBRANCH 11 14 BRANCH 12 26 ATOM 26 O LIG 1 2.373 2.978 0.346 0.00 0.00 -0.465 OA ATOM 27 H LIG 1 1.907 3.808 0.110 0.00 0.00 +0.297 HD ENDBRANCH 12 26 ENDBRANCH 7 11 BRANCH 1 28 ATOM 28 C LIG 1 -2.491 -3.158 0.179 0.00 0.00 +0.274 C BRANCH 28 29 ATOM 29 S LIG 1 -4.099 -2.417 0.407 0.00 0.00 +0.015 S ATOM 30 O LIG 1 -5.089 -3.470 0.227 0.00 0.00 -0.168 OA ATOM 31 O LIG 1 -4.153 -1.606 1.606 0.00 0.00 -0.168 OA BRANCH 29 36 ATOM 32 C LIG 1 -4.704 0.112 -3.395 0.00 0.00 +0.121 A ATOM 33 C LIG 1 -4.180 0.722 -2.252 0.00 0.00 +0.062 A ATOM 34 C LIG 1 -3.988 0.007 -1.058 0.00 0.00 +0.046 A ATOM 35 BR LIG 1 -3.295 1.028 0.381 0.00 0.00 -0.048 Br ATOM 36 C LIG 1 -4.304 -1.354 -1.024 0.00 0.00 +0.104 A ATOM 37 C LIG 1 -4.849 -1.962 -2.171 0.00 0.00 +0.031 A ATOM 38 C LIG 1 -5.045 -1.234 -3.348 0.00 0.00 +0.047 A BRANCH 32 40 ATOM 39 C LIG 1 -5.466 0.398 -5.630 0.00 0.00 +0.277 C ATOM 40 O LIG 1 -4.830 0.937 -4.477 0.00 0.00 -0.495 OA ENDBRANCH 32 40 ENDBRANCH 29 36 ENDBRANCH 28 29 BRANCH 28 41 ATOM 41 C LIG 1 -2.330 -4.273 1.175 0.00 0.00 +0.334 C ATOM 42 O LIG 1 -2.752 -4.348 2.316 0.00 0.00 -0.248 OA BRANCH 41 43 ATOM 43 O LIG 1 -1.547 -5.271 0.698 0.00 0.00 -0.479 OA ATOM 44 H LIG 1 -1.474 -5.901 1.448 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 28 41 ENDBRANCH 1 28 TORSDOF 11