REMARK Name = BDB004723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.517 0.880 -1.603 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.560 1.437 -0.554 0.00 0.00 -0.024 A ATOM 3 C LIG 1 0.762 0.949 -0.494 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.682 1.422 0.455 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.268 2.390 1.366 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -0.038 2.884 1.325 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.943 2.413 0.373 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 2.982 0.872 0.424 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.150 0.192 -0.305 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.064 1.233 1.206 0.00 0.00 +0.248 C ATOM 11 O LIG 1 4.109 2.131 2.037 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 5.306 0.448 0.953 0.00 0.00 +0.037 A ATOM 13 C LIG 1 5.269 -0.924 0.675 0.00 0.00 +0.013 A ATOM 14 C LIG 1 6.458 -1.621 0.441 0.00 0.00 +0.013 A ATOM 15 C LIG 1 7.698 -0.963 0.496 0.00 0.00 +0.055 A ATOM 16 C LIG 1 7.725 0.410 0.787 0.00 0.00 +0.013 A ATOM 17 C LIG 1 6.538 1.109 1.023 0.00 0.00 +0.013 A BRANCH 15 18 ATOM 18 C LIG 1 8.976 -1.721 0.219 0.00 0.00 +0.417 C ATOM 19 F LIG 1 9.198 -1.881 -1.114 0.00 0.00 -0.166 F ATOM 20 F LIG 1 10.087 -1.110 0.716 0.00 0.00 -0.166 F ATOM 21 F LIG 1 8.970 -2.975 0.750 0.00 0.00 -0.166 F ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 N LIG 1 -1.960 -0.489 -1.251 0.00 0.00 -0.320 N ATOM 23 H LIG 1 -1.149 -1.067 -1.053 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.891 -0.707 -0.218 0.00 0.00 +0.130 A ATOM 25 C LIG 1 -3.296 -2.030 0.073 0.00 0.00 +0.041 A ATOM 26 C LIG 1 -4.206 -2.197 1.136 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -4.610 -3.512 1.450 0.00 0.00 +0.063 A ATOM 28 C LIG 1 -4.138 -4.619 0.719 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -3.257 -4.443 -0.336 0.00 0.00 +0.002 A ATOM 30 N LIG 1 -4.668 -1.123 1.813 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -4.242 0.086 1.432 0.00 0.00 +0.223 A ATOM 32 C LIG 1 -2.841 -3.159 -0.656 0.00 0.00 +0.013 A ATOM 33 N LIG 1 -3.387 0.342 0.445 0.00 0.00 -0.220 NA BRANCH 27 34 ATOM 34 C LIG 1 -5.562 -3.835 2.559 0.00 0.00 +0.244 C ATOM 35 O LIG 1 -5.969 -4.977 2.743 0.00 0.00 -0.270 OA ATOM 36 N LIG 1 -5.975 -2.826 3.378 0.00 0.00 -0.325 N ATOM 37 H LIG 1 -6.676 -3.023 4.077 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -5.727 -1.862 3.172 0.00 0.00 +0.145 HD ENDBRANCH 27 34 ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 1 39 ATOM 39 C LIG 1 -2.688 1.792 -2.106 0.00 0.00 +0.110 C BRANCH 39 41 ATOM 40 C LIG 1 -1.586 2.874 -4.006 0.00 0.00 +0.104 C ATOM 41 N LIG 1 -2.297 3.077 -2.745 0.00 0.00 -0.306 NA ATOM 42 C LIG 1 -3.490 3.897 -2.976 0.00 0.00 +0.104 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 9