REMARK Name = BDB033667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.562 -2.271 -0.656 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.599 -3.212 -1.701 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.064 -4.607 -1.540 0.00 0.00 +0.044 C ATOM 4 C LIG 1 1.158 -2.837 -2.933 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.676 -1.555 -3.136 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.652 -0.606 -2.108 0.00 0.00 -0.038 A ATOM 7 C LIG 1 1.099 -0.985 -0.876 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.006 -2.571 0.721 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -2.742 -0.433 -0.172 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -2.323 0.771 0.521 0.00 0.00 -0.485 OA ATOM 11 C LIG 1 -2.686 0.900 1.828 0.00 0.00 +0.150 A ATOM 12 C LIG 1 -2.175 0.161 2.888 0.00 0.00 +0.165 A ATOM 13 C LIG 1 -2.613 0.455 4.170 0.00 0.00 +0.143 A ATOM 14 N LIG 1 -3.494 1.444 4.454 0.00 0.00 -0.261 NA ATOM 15 C LIG 1 -3.935 2.182 3.414 0.00 0.00 +0.114 A ATOM 16 S LIG 1 -1.014 -1.142 2.747 0.00 0.00 +0.066 S ATOM 17 O LIG 1 -1.558 -2.279 3.461 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 0.289 -0.608 3.074 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -1.013 -1.563 1.116 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -3.556 1.956 2.102 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -2.352 -1.751 0.515 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -5.268 -0.781 0.332 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.198 -0.345 -0.660 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.211 0.805 -2.334 0.00 0.00 +0.069 C BRANCH 24 25 ATOM 25 C LIG 1 3.135 1.255 -1.188 0.00 0.00 +0.001 A ATOM 26 S LIG 1 3.119 2.838 -0.519 0.00 0.00 -0.087 S ATOM 27 C LIG 1 4.356 2.486 0.612 0.00 0.00 +0.090 A ATOM 28 C LIG 1 4.794 1.198 0.444 0.00 0.00 +0.141 A ATOM 29 F LIG 1 5.770 0.638 1.172 0.00 0.00 -0.204 F ATOM 30 C LIG 1 4.130 0.496 -0.587 0.00 0.00 +0.051 A BRANCH 27 31 ATOM 31 C LIG 1 4.789 3.505 1.554 0.00 0.00 +0.169 C ATOM 32 O LIG 1 4.425 4.683 1.507 0.00 0.00 -0.292 OA ATOM 33 C LIG 1 5.756 3.079 2.633 0.00 0.00 +0.092 C ENDBRANCH 27 31 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C LIG 1 1.135 1.819 -2.817 0.00 0.00 +0.107 C ATOM 35 C LIG 1 0.846 1.640 -4.318 0.00 0.00 +0.020 C BRANCH 34 36 ATOM 36 C LIG 1 -0.175 1.740 -2.058 0.00 0.00 +0.308 C ATOM 37 O LIG 1 -1.270 1.474 -2.531 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -0.057 2.034 -0.752 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -0.948 1.872 -0.365 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 24 34 ENDBRANCH 6 24 TORSDOF 9