REMARK Name = BDB064790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -5.303 -3.625 -2.244 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -4.916 -2.482 -2.011 0.00 0.00 +0.249 C ATOM 3 N LIG 1 -3.720 -2.190 -1.360 0.00 0.00 -0.294 N ATOM 4 C LIG 1 -3.470 -0.936 -0.636 0.00 0.00 +0.127 C ATOM 5 C LIG 1 -1.970 -0.596 -0.542 0.00 0.00 +0.124 C ATOM 6 N LIG 1 -1.203 -1.750 -0.010 0.00 0.00 -0.327 N ATOM 7 C LIG 1 -1.416 -2.981 -0.806 0.00 0.00 +0.124 C ATOM 8 C LIG 1 -2.914 -3.322 -0.892 0.00 0.00 +0.127 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 0.113 -1.423 0.359 0.00 0.00 +0.032 A ATOM 10 C LIG 1 0.332 -0.483 1.383 0.00 0.00 +0.051 A ATOM 11 C LIG 1 1.597 -0.099 1.818 0.00 0.00 +0.076 A ATOM 12 C LIG 1 2.725 -0.682 1.214 0.00 0.00 +0.042 A ATOM 13 C LIG 1 4.002 -0.275 1.667 0.00 0.00 +0.131 A ATOM 14 C LIG 1 4.098 0.667 2.685 0.00 0.00 +0.066 A ATOM 15 C LIG 1 2.926 1.175 3.211 0.00 0.00 +0.115 A ATOM 16 C LIG 1 2.530 -1.638 0.196 0.00 0.00 +0.015 A ATOM 17 N LIG 1 1.694 0.816 2.798 0.00 0.00 -0.255 NA ATOM 18 C LIG 1 1.245 -2.003 -0.217 0.00 0.00 +0.024 A BRANCH 13 19 ATOM 19 O LIG 1 5.081 -0.862 1.051 0.00 0.00 -0.489 OA BRANCH 19 20 ATOM 20 C LIG 1 6.387 -0.442 1.455 0.00 0.00 +0.252 C BRANCH 20 21 ATOM 21 C LIG 1 7.416 -1.196 0.616 0.00 0.00 +0.188 C BRANCH 21 22 ATOM 22 N LIG 1 8.782 -0.787 0.920 0.00 0.00 -0.226 N ATOM 23 C LIG 1 9.437 -1.345 2.008 0.00 0.00 +0.267 A ATOM 24 O LIG 1 8.958 -2.184 2.764 0.00 0.00 -0.266 OA ATOM 25 C LIG 1 10.816 -0.873 2.238 0.00 0.00 +0.074 A ATOM 26 C LIG 1 11.351 0.086 1.480 0.00 0.00 +0.035 A ATOM 27 C LIG 1 10.494 0.655 0.416 0.00 0.00 +0.093 A ATOM 28 N LIG 1 9.295 0.233 0.151 0.00 0.00 -0.168 NA BRANCH 27 29 ATOM 29 C LIG 1 11.062 1.758 -0.403 0.00 0.00 +0.020 A ATOM 30 C LIG 1 11.958 2.689 0.108 0.00 0.00 +0.120 A ATOM 31 N LIG 1 12.493 3.704 -0.614 0.00 0.00 -0.263 NA ATOM 32 C LIG 1 12.099 3.806 -1.902 0.00 0.00 +0.111 A ATOM 33 C LIG 1 11.195 2.943 -2.501 0.00 0.00 +0.020 A ATOM 34 C LIG 1 10.667 1.905 -1.736 0.00 0.00 +0.013 A ENDBRANCH 27 29 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 6 9 BRANCH 2 35 ATOM 35 C LIG 1 -5.784 -1.377 -2.456 0.00 0.00 +0.072 A ATOM 36 C LIG 1 -5.320 -0.428 -3.361 0.00 0.00 +0.135 A ATOM 37 F LIG 1 -4.057 -0.462 -3.812 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -6.163 0.581 -3.815 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -7.485 0.639 -3.364 0.00 0.00 +0.007 A ATOM 40 C LIG 1 -7.970 -0.310 -2.450 0.00 0.00 -0.041 A ATOM 41 C LIG 1 -7.113 -1.337 -2.017 0.00 0.00 +0.020 A BRANCH 40 42 ATOM 42 C LIG 1 -9.409 -0.258 -1.984 0.00 0.00 +0.093 C BRANCH 42 43 ATOM 43 C LIG 1 -9.557 -0.330 -0.469 0.00 0.00 +0.074 A ATOM 44 C LIG 1 -9.276 0.867 0.366 0.00 0.00 +0.011 A ATOM 45 C LIG 1 -9.404 0.721 1.747 0.00 0.00 +0.050 A ATOM 46 C LIG 1 -9.150 1.798 2.605 0.00 0.00 +0.014 A ATOM 47 C LIG 1 -8.767 3.030 2.077 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -8.641 3.184 0.698 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -9.813 -0.580 2.299 0.00 0.00 +0.272 A ATOM 50 O LIG 1 -9.938 -0.751 3.506 0.00 0.00 -0.266 OA ATOM 51 N LIG 1 -10.046 -1.577 1.384 0.00 0.00 -0.242 N ATOM 52 H LIG 1 -10.325 -2.484 1.746 0.00 0.00 +0.192 HD ATOM 53 C LIG 1 -8.896 2.107 -0.159 0.00 0.00 +0.010 A ATOM 54 N LIG 1 -9.921 -1.472 0.035 0.00 0.00 -0.175 NA ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 2 35 TORSDOF 9