REMARK Name = BDB058808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.798 -0.441 1.438 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.628 0.501 0.812 0.00 0.00 +0.128 A ATOM 3 C LIG 1 2.074 1.655 0.252 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.689 1.857 0.279 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.146 0.918 0.885 0.00 0.00 +0.122 A ATOM 6 C LIG 1 0.415 -0.223 1.468 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.473 -2.846 1.429 0.00 0.00 +0.037 C ATOM 8 C LIG 1 2.345 -1.657 2.054 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 3.095 -3.979 2.159 0.00 0.00 +0.333 C ATOM 10 O LIG 1 3.512 -5.006 1.653 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 3.144 -3.808 3.492 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 3.556 -4.635 3.815 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 2.112 -3.110 -0.017 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 0.668 -3.588 -0.229 0.00 0.00 +0.005 C BRANCH 14 16 ATOM 15 C LIG 1 1.033 -6.095 -0.498 0.00 0.00 +0.004 C ATOM 16 C LIG 1 0.347 -4.991 0.292 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 5 17 ATOM 17 O LIG 1 -1.507 0.994 0.987 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.143 2.123 0.390 0.00 0.00 +0.264 C BRANCH 18 19 ATOM 19 C LIG 1 -3.634 1.989 0.585 0.00 0.00 -0.010 A ATOM 20 C LIG 1 -4.327 0.895 0.045 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.726 0.750 0.205 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -6.437 1.729 0.924 0.00 0.00 +0.075 A ATOM 23 N LIG 1 -7.763 1.667 1.119 0.00 0.00 -0.242 NA ATOM 24 C LIG 1 -8.458 0.615 0.608 0.00 0.00 +0.148 A ATOM 25 C LIG 1 -7.835 -0.401 -0.114 0.00 0.00 +0.078 A ATOM 26 C LIG 1 -5.740 2.807 1.453 0.00 0.00 +0.029 A ATOM 27 C LIG 1 -6.460 -0.338 -0.319 0.00 0.00 +0.131 A ATOM 28 C LIG 1 -4.358 2.947 1.293 0.00 0.00 +0.009 A BRANCH 24 29 ATOM 29 C LIG 1 -9.963 0.536 0.823 0.00 0.00 +0.434 C ATOM 30 F LIG 1 -10.653 0.497 -0.356 0.00 0.00 -0.164 F ATOM 31 F LIG 1 -10.334 -0.594 1.494 0.00 0.00 -0.164 F ATOM 32 F LIG 1 -10.492 1.576 1.528 0.00 0.00 -0.164 F ENDBRANCH 24 29 BRANCH 27 33 ATOM 33 O LIG 1 -5.740 -1.276 -1.020 0.00 0.00 -0.494 OA ATOM 34 C LIG 1 -6.434 -2.421 -1.502 0.00 0.00 +0.277 C ENDBRANCH 27 33 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 5 17 BRANCH 2 35 ATOM 35 O LIG 1 3.984 0.292 0.841 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 4.619 0.377 -0.442 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 5.394 1.666 -0.612 0.00 0.00 -0.010 A ATOM 38 C LIG 1 5.998 2.303 0.479 0.00 0.00 +0.010 A ATOM 39 C LIG 1 6.721 3.485 0.298 0.00 0.00 +0.046 A ATOM 40 C LIG 1 6.876 4.038 -0.976 0.00 0.00 +0.127 A ATOM 41 C LIG 1 6.282 3.407 -2.070 0.00 0.00 +0.046 A ATOM 42 C LIG 1 5.553 2.225 -1.889 0.00 0.00 +0.010 A BRANCH 40 43 ATOM 43 O LIG 1 7.597 5.199 -1.013 0.00 0.00 -0.434 OA BRANCH 43 44 ATOM 44 C LIG 1 8.134 5.563 -2.275 0.00 0.00 +0.541 C ATOM 45 F LIG 1 7.141 6.046 -3.062 0.00 0.00 -0.166 F ATOM 46 F LIG 1 8.997 6.593 -2.064 0.00 0.00 -0.166 F ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 16