REMARK Name = BDB053975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.546 -0.876 0.431 0.00 0.00 +0.220 A ATOM 2 N LIG 1 -0.720 -1.296 0.574 0.00 0.00 -0.213 NA ATOM 3 C LIG 1 -1.538 -0.550 1.340 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -1.140 0.607 1.964 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.160 0.972 1.740 0.00 0.00 +0.116 A ATOM 6 N LIG 1 1.012 0.252 0.988 0.00 0.00 -0.223 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.901 -1.061 1.480 0.00 0.00 +0.068 A ATOM 8 N LIG 1 -3.707 -1.482 0.438 0.00 0.00 -0.343 N ATOM 9 C LIG 1 -4.944 -1.831 0.924 0.00 0.00 +0.099 A ATOM 10 C LIG 1 -4.956 -1.674 2.298 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -3.664 -1.179 2.635 0.00 0.00 +0.042 A BRANCH 10 12 ATOM 12 C LIG 1 -6.108 -1.953 3.145 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -7.221 -2.241 2.715 0.00 0.00 -0.270 OA ATOM 14 N LIG 1 -5.883 -1.890 4.490 0.00 0.00 -0.325 N ATOM 15 H LIG 1 -6.639 -2.223 5.072 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -4.947 -1.933 4.862 0.00 0.00 +0.145 HD ENDBRANCH 10 12 BRANCH 8 17 ATOM 17 C LIG 1 -3.364 -1.533 -0.980 0.00 0.00 +0.150 C BRANCH 17 18 ATOM 18 C LIG 1 -3.316 -0.153 -1.628 0.00 0.00 +0.184 C BRANCH 18 19 ATOM 19 O LIG 1 -4.650 0.332 -1.809 0.00 0.00 -0.350 OA BRANCH 19 20 ATOM 20 C LIG 1 -4.677 1.724 -2.120 0.00 0.00 +0.250 C ATOM 21 O LIG 1 -4.325 2.528 -0.999 0.00 0.00 -0.351 OA ATOM 22 C LIG 1 -5.153 2.307 0.147 0.00 0.00 +0.163 C ATOM 23 C LIG 1 -6.607 1.980 -0.182 0.00 0.00 +0.028 C ATOM 24 C LIG 1 -7.006 2.577 -1.520 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -6.069 2.109 -2.633 0.00 0.00 +0.061 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 8 17 ENDBRANCH 3 7 BRANCH 1 26 ATOM 26 N LIG 1 1.361 -1.716 -0.318 0.00 0.00 -0.281 N ATOM 27 H LIG 1 0.872 -2.578 -0.522 0.00 0.00 +0.155 HD BRANCH 26 30 ATOM 28 C LIG 1 4.907 -0.581 -0.861 0.00 0.00 +0.032 A ATOM 29 C LIG 1 3.539 -0.572 -0.539 0.00 0.00 +0.050 A ATOM 30 C LIG 1 2.724 -1.710 -0.663 0.00 0.00 +0.078 A ATOM 31 C LIG 1 3.303 -2.908 -1.139 0.00 0.00 +0.151 A ATOM 32 C LIG 1 4.652 -2.934 -1.488 0.00 0.00 +0.050 A ATOM 33 C LIG 1 5.434 -1.784 -1.351 0.00 0.00 +0.027 A BRANCH 28 38 ATOM 34 C LIG 1 6.996 3.143 1.563 0.00 0.00 +0.105 C ATOM 35 N LIG 1 7.315 2.898 0.158 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 6.117 3.016 -0.704 0.00 0.00 +0.103 C ATOM 37 C LIG 1 5.089 1.867 -0.574 0.00 0.00 +0.120 C ATOM 38 N LIG 1 5.736 0.552 -0.766 0.00 0.00 -0.327 N ATOM 39 C LIG 1 6.927 0.362 0.095 0.00 0.00 +0.120 C ATOM 40 C LIG 1 7.905 1.556 -0.040 0.00 0.00 +0.103 C ENDBRANCH 28 38 BRANCH 31 41 ATOM 41 O LIG 1 2.439 -3.971 -1.235 0.00 0.00 -0.404 OA BRANCH 41 42 ATOM 42 C LIG 1 3.002 -5.256 -1.432 0.00 0.00 +0.575 C ATOM 43 F LIG 1 2.013 -6.173 -1.343 0.00 0.00 -0.133 F ATOM 44 F LIG 1 3.558 -5.361 -2.657 0.00 0.00 -0.133 F ATOM 45 F LIG 1 3.925 -5.541 -0.488 0.00 0.00 -0.133 F ENDBRANCH 41 42 ENDBRANCH 31 41 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 11