REMARK Name = BDB025651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.331 -0.604 -0.853 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.597 0.563 -0.513 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.789 0.512 -0.314 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.501 -0.691 -0.458 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.763 -1.827 -0.820 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.380 -3.010 -0.970 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.619 -1.791 -1.018 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.648 -1.845 2.105 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.963 -1.907 0.735 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.803 -2.565 -0.306 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.099 -1.912 -0.505 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.994 -2.654 -1.554 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.732 -3.350 -2.705 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.405 -1.297 -2.042 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.732 -0.513 -0.980 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.447 -0.500 0.326 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.955 -0.745 -0.244 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.602 -0.082 0.779 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.936 -0.109 0.997 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.695 -0.835 0.160 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.165 -1.514 -0.870 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.825 -1.457 -1.044 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.079 -0.854 0.344 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.498 -0.555 1.722 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.031 -0.518 1.809 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.619 -1.734 1.319 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.260 -1.928 -0.058 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.738 -2.034 -0.237 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.342 1.759 -0.445 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.312 1.629 -0.725 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.943 2.983 0.026 0.00 0.00 +0.250 C ATOM 32 O LIG 1 0.127 3.278 0.542 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.023 4.007 -0.060 0.00 0.00 +0.062 A ATOM 34 C LIG 1 -2.625 4.586 1.135 0.00 0.00 +0.036 A ATOM 35 C LIG 1 -3.580 5.527 1.004 0.00 0.00 +0.080 A ATOM 36 C LIG 1 -4.016 5.977 -0.342 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -4.884 6.829 -0.479 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -3.390 5.373 -1.405 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -3.681 5.692 -2.323 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.412 4.417 -1.278 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -2.165 4.077 2.470 0.00 0.00 +0.372 C ATOM 42 F LIG 1 -2.421 2.744 2.580 0.00 0.00 -0.204 F ATOM 43 F LIG 1 -2.851 4.666 3.489 0.00 0.00 -0.204 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6