REMARK Name = BDB052083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.245 -0.483 0.692 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -2.159 0.901 0.792 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.500 1.353 0.913 0.00 0.00 -0.068 S ATOM 4 C LIG 1 -0.034 -0.294 0.771 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -1.027 -1.151 0.669 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -5.838 -2.775 0.326 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.732 -3.050 -0.478 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.562 -2.293 -0.346 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.483 -1.247 0.583 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.588 -0.988 1.399 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.757 -1.744 1.264 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -7.163 -4.499 -0.631 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -7.037 -3.431 0.299 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.183 1.948 0.763 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -4.053 2.051 -0.330 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -5.043 3.038 -0.363 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -5.187 3.939 0.701 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -4.310 3.841 1.792 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.321 2.853 1.824 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -6.240 5.020 0.658 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -5.771 6.178 0.119 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -7.332 4.677 -0.081 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -6.717 5.348 1.892 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 1.417 -0.676 0.800 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 2.006 -0.205 -0.412 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 3.348 -0.414 -0.574 0.00 0.00 +0.121 A ATOM 27 C LIG 1 4.186 -1.111 0.298 0.00 0.00 +0.049 A ATOM 28 C LIG 1 5.561 -1.257 0.024 0.00 0.00 -0.044 A ATOM 29 C LIG 1 6.410 -2.041 0.989 0.00 0.00 +0.044 C ATOM 30 C LIG 1 6.095 -0.701 -1.157 0.00 0.00 -0.044 A ATOM 31 C LIG 1 5.240 -0.007 -2.027 0.00 0.00 +0.007 A ATOM 32 C LIG 1 3.883 0.133 -1.737 0.00 0.00 +0.046 A BRANCH 30 33 ATOM 33 C LIG 1 7.564 -0.806 -1.516 0.00 0.00 +0.046 C BRANCH 33 34 ATOM 34 C LIG 1 8.408 0.311 -0.906 0.00 0.00 +0.125 C BRANCH 34 35 ATOM 35 C LIG 1 8.236 1.619 -1.629 0.00 0.00 +0.305 C ATOM 36 O LIG 1 7.986 1.782 -2.811 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 8.453 2.678 -0.824 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 8.321 3.453 -1.409 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11