REMARK Name = BDB022543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.803 -0.328 0.437 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.636 1.048 0.160 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.380 1.629 0.365 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.690 0.858 0.828 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.535 -0.511 1.105 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -0.730 -1.091 0.903 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.751 1.782 -0.320 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.567 2.240 -1.718 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -3.646 3.280 -2.092 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -3.655 4.495 -1.249 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -3.056 5.638 -1.932 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.991 4.261 0.053 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.214 2.839 0.617 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 1.672 -1.313 1.589 0.00 0.00 +0.018 A ATOM 15 C LIG 1 1.594 -2.077 2.762 0.00 0.00 +0.131 A ATOM 16 F LIG 1 0.469 -2.085 3.493 0.00 0.00 -0.205 F ATOM 17 C LIG 1 2.673 -2.834 3.216 0.00 0.00 +0.039 A ATOM 18 C LIG 1 3.869 -2.841 2.502 0.00 0.00 +0.008 A ATOM 19 C LIG 1 3.993 -2.083 1.330 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.888 -1.335 0.882 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.283 -2.097 0.535 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 5.788 -0.750 0.240 0.00 0.00 -0.293 NA ATOM 23 C LIG 1 6.830 -0.789 -0.801 0.00 0.00 +0.119 C ATOM 24 C LIG 1 7.545 0.581 -0.983 0.00 0.00 +0.077 C ATOM 25 C LIG 1 8.704 0.424 -1.973 0.00 0.00 +0.042 C ATOM 26 C LIG 1 6.580 1.653 -1.508 0.00 0.00 +0.042 C ATOM 27 O LIG 1 8.118 1.085 0.241 0.00 0.00 -0.371 OA ATOM 28 C LIG 1 7.759 0.332 1.403 0.00 0.00 +0.176 C ATOM 29 C LIG 1 6.266 -0.031 1.440 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 31 ATOM 30 C LIG 1 -3.525 -2.140 0.294 0.00 0.00 +0.250 C ATOM 31 N LIG 1 -3.103 -0.836 0.220 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.741 -0.096 -0.075 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -2.850 -3.140 0.496 0.00 0.00 -0.270 OA BRANCH 30 37 ATOM 34 C LIG 1 -7.553 -2.849 -0.685 0.00 0.00 +0.215 A ATOM 35 N LIG 1 -6.577 -3.473 -1.374 0.00 0.00 -0.221 NA ATOM 36 C LIG 1 -5.303 -3.212 -0.996 0.00 0.00 +0.128 A ATOM 37 C LIG 1 -4.963 -2.334 0.026 0.00 0.00 +0.067 A ATOM 38 C LIG 1 -5.988 -1.716 0.750 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -7.312 -1.978 0.366 0.00 0.00 +0.080 A BRANCH 38 40 ATOM 40 C LIG 1 -5.707 -0.809 1.911 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -4.773 -1.294 2.768 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -6.811 -0.567 2.674 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -5.271 0.414 1.508 0.00 0.00 -0.166 F ENDBRANCH 38 40 BRANCH 34 45 ATOM 44 C LIG 1 -9.048 -3.997 -2.071 0.00 0.00 +0.279 C ATOM 45 O LIG 1 -8.876 -3.061 -1.011 0.00 0.00 -0.480 OA ENDBRANCH 34 45 ENDBRANCH 30 37 ENDBRANCH 1 31 TORSDOF 8