REMARK Name = BDB027118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.343 0.737 -0.859 0.00 0.00 +0.044 A ATOM 2 C LIG 1 0.750 0.190 -0.100 0.00 0.00 +0.010 A ATOM 3 C LIG 1 1.784 -0.103 -0.991 0.00 0.00 +0.048 A ATOM 4 C LIG 1 3.008 -0.657 -0.587 0.00 0.00 +0.039 A ATOM 5 C LIG 1 3.188 -0.915 0.781 0.00 0.00 +0.039 A ATOM 6 C LIG 1 2.165 -0.649 1.694 0.00 0.00 +0.014 A ATOM 7 N LIG 1 1.344 0.242 -2.246 0.00 0.00 -0.360 N ATOM 8 H LIG 1 1.883 0.131 -3.094 0.00 0.00 +0.165 HD ATOM 9 C LIG 1 0.952 -0.095 1.268 0.00 0.00 +0.011 A ATOM 10 C LIG 1 0.076 0.755 -2.179 0.00 0.00 +0.095 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.456 -1.503 1.300 0.00 0.00 +0.244 C ATOM 12 N LIG 1 5.602 -1.204 0.592 0.00 0.00 -0.306 N ATOM 13 H LIG 1 5.563 -0.433 -0.066 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.455 -2.184 2.319 0.00 0.00 -0.270 OA BRANCH 12 15 ATOM 15 C LIG 1 6.947 -1.607 1.086 0.00 0.00 +0.101 C ATOM 16 C LIG 1 8.070 -1.498 0.024 0.00 0.00 +0.108 C ATOM 17 N LIG 1 8.262 -0.085 0.453 0.00 0.00 -0.291 NA ATOM 18 C LIG 1 7.722 -0.466 1.793 0.00 0.00 +0.108 C BRANCH 17 19 ATOM 19 C LIG 1 9.704 0.239 0.545 0.00 0.00 +0.198 C BRANCH 19 20 ATOM 20 C LIG 1 10.038 1.618 1.137 0.00 0.00 +0.402 C ATOM 21 F LIG 1 9.639 1.720 2.424 0.00 0.00 -0.169 F ATOM 22 F LIG 1 9.467 2.623 0.438 0.00 0.00 -0.169 F ATOM 23 F LIG 1 11.378 1.822 1.115 0.00 0.00 -0.169 F ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 12 15 ENDBRANCH 5 11 BRANCH 1 24 ATOM 24 C LIG 1 -1.651 1.186 -0.336 0.00 0.00 +0.186 C ATOM 25 O LIG 1 -1.849 1.182 0.880 0.00 0.00 -0.290 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.729 1.665 -1.352 0.00 0.00 +0.156 C BRANCH 26 27 ATOM 27 C LIG 1 -3.249 0.594 -2.305 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -3.318 -0.762 -1.945 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -3.814 -1.713 -2.839 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.254 -1.324 -4.102 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.201 0.017 -4.473 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.705 0.970 -3.582 0.00 0.00 +0.005 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 N LIG 1 -3.803 2.491 -0.729 0.00 0.00 -0.303 NA ATOM 34 H LIG 1 -4.137 3.140 -1.440 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 -4.980 1.785 -0.204 0.00 0.00 +0.086 C BRANCH 35 36 ATOM 36 C LIG 1 -4.768 0.904 1.033 0.00 0.00 +0.050 C BRANCH 36 40 ATOM 37 C LIG 1 -8.518 -0.736 2.421 0.00 0.00 +0.052 A ATOM 38 C LIG 1 -7.967 0.385 3.049 0.00 0.00 +0.019 A ATOM 39 C LIG 1 -6.753 0.913 2.603 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -6.076 0.323 1.527 0.00 0.00 -0.046 A ATOM 41 C LIG 1 -6.635 -0.798 0.899 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -7.849 -1.327 1.344 0.00 0.00 +0.019 A BRANCH 37 44 ATOM 43 N LIG 1 -10.775 -1.715 3.242 0.00 0.00 -0.191 NA ATOM 44 C LIG 1 -9.764 -1.277 2.877 0.00 0.00 +0.099 C ENDBRANCH 37 44 ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 12