REMARK Name = BDB054997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.313 0.912 -0.456 0.00 0.00 +0.124 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.821 2.331 -0.776 0.00 0.00 +0.036 C BRANCH 2 3 ATOM 3 C LIG 1 -2.013 2.746 0.091 0.00 0.00 +0.037 C BRANCH 3 4 ATOM 4 C LIG 1 -2.412 4.179 -0.162 0.00 0.00 -0.047 A ATOM 5 C LIG 1 -1.872 5.215 0.613 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.230 6.541 0.366 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -3.123 6.834 -0.657 0.00 0.00 +0.117 A ATOM 8 C LIG 1 -3.666 5.822 -1.442 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -3.307 4.495 -1.195 0.00 0.00 +0.007 A BRANCH 7 10 ATOM 10 O LIG 1 -3.445 8.143 -0.863 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 -4.070 8.194 -1.604 0.00 0.00 +0.292 HD ENDBRANCH 7 10 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 0.909 0.607 -1.345 0.00 0.00 +0.063 C BRANCH 12 13 ATOM 13 C LIG 1 1.701 -0.674 -1.023 0.00 0.00 +0.117 C BRANCH 13 14 ATOM 14 O LIG 1 0.886 -1.829 -1.179 0.00 0.00 -0.392 OA ATOM 15 H LIG 1 0.285 -1.867 -0.408 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 2.354 -0.651 0.368 0.00 0.00 +0.036 C BRANCH 16 17 ATOM 17 C LIG 1 3.210 -1.889 0.666 0.00 0.00 +0.037 C BRANCH 17 18 ATOM 18 C LIG 1 4.474 -1.956 -0.154 0.00 0.00 -0.047 A ATOM 19 C LIG 1 5.587 -1.173 0.184 0.00 0.00 +0.007 A ATOM 20 C LIG 1 6.749 -1.227 -0.587 0.00 0.00 +0.045 A ATOM 21 C LIG 1 6.801 -2.062 -1.697 0.00 0.00 +0.117 A ATOM 22 C LIG 1 5.707 -2.845 -2.051 0.00 0.00 +0.045 A ATOM 23 C LIG 1 4.545 -2.790 -1.279 0.00 0.00 +0.007 A BRANCH 21 24 ATOM 24 O LIG 1 7.955 -2.083 -2.423 0.00 0.00 -0.507 OA ATOM 25 H LIG 1 7.843 -2.713 -3.154 0.00 0.00 +0.292 HD ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 1 26 ATOM 26 O LIG 1 -1.356 -0.017 -0.768 0.00 0.00 -0.345 OA BRANCH 26 31 ATOM 27 C LIG 1 -1.409 -2.238 2.114 0.00 0.00 +0.178 C ATOM 28 C LIG 1 -2.541 -3.182 1.685 0.00 0.00 +0.177 C ATOM 29 C LIG 1 -3.646 -2.375 0.998 0.00 0.00 +0.179 C ATOM 30 C LIG 1 -3.067 -1.554 -0.150 0.00 0.00 +0.201 C ATOM 31 C LIG 1 -1.900 -0.694 0.369 0.00 0.00 +0.282 C ATOM 32 O LIG 1 -0.905 -1.516 0.975 0.00 0.00 -0.341 OA BRANCH 28 33 ATOM 33 O LIG 1 -3.089 -3.870 2.811 0.00 0.00 -0.386 OA ATOM 34 H LIG 1 -3.912 -4.285 2.480 0.00 0.00 +0.210 HD ENDBRANCH 28 33 BRANCH 29 35 ATOM 35 O LIG 1 -4.653 -3.278 0.516 0.00 0.00 -0.386 OA ATOM 36 H LIG 1 -5.218 -2.740 -0.075 0.00 0.00 +0.210 HD ENDBRANCH 29 35 BRANCH 30 37 ATOM 37 O LIG 1 -4.107 -0.740 -0.713 0.00 0.00 -0.384 OA ATOM 38 H LIG 1 -3.664 -0.205 -1.402 0.00 0.00 +0.210 HD ENDBRANCH 30 37 BRANCH 27 39 ATOM 39 C LIG 1 -0.244 -2.983 2.782 0.00 0.00 +0.190 C BRANCH 39 40 ATOM 40 O LIG 1 0.301 -3.993 1.938 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 -0.258 -4.784 2.035 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 18