REMARK Name = BDB003453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.840 1.125 -0.012 0.00 0.00 +0.115 A ATOM 2 C LIG 1 2.598 1.667 -0.340 0.00 0.00 +0.175 A ATOM 3 F LIG 1 1.950 1.325 -1.461 0.00 0.00 -0.201 F ATOM 4 C LIG 1 2.059 2.571 0.568 0.00 0.00 +0.108 A ATOM 5 C LIG 1 2.742 2.927 1.728 0.00 0.00 +0.041 A ATOM 6 C LIG 1 1.899 3.863 2.361 0.00 0.00 +0.144 A ATOM 7 N LIG 1 0.771 4.086 1.681 0.00 0.00 -0.178 NA ATOM 8 C LIG 1 3.985 2.349 1.992 0.00 0.00 +0.123 A ATOM 9 N LIG 1 0.875 3.262 0.610 0.00 0.00 -0.256 N ATOM 10 N LIG 1 4.518 1.448 1.126 0.00 0.00 -0.251 NA ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 5.058 0.481 -2.095 0.00 0.00 +0.227 A ATOM 12 C LIG 1 4.489 0.142 -0.873 0.00 0.00 +0.086 A ATOM 13 C LIG 1 4.567 -1.210 -0.532 0.00 0.00 +0.060 A ATOM 14 N LIG 1 5.179 -2.109 -1.346 0.00 0.00 -0.239 NA ATOM 15 C LIG 1 5.694 -1.655 -2.494 0.00 0.00 +0.225 A ATOM 16 N LIG 1 5.661 -0.392 -2.924 0.00 0.00 -0.201 NA BRANCH 13 17 ATOM 17 C LIG 1 3.970 -1.743 0.759 0.00 0.00 +0.039 C ATOM 18 C LIG 1 2.468 -1.880 0.893 0.00 0.00 +0.010 C ATOM 19 C LIG 1 3.320 -3.108 0.797 0.00 0.00 +0.010 C ENDBRANCH 13 17 BRANCH 11 21 ATOM 20 C LIG 1 5.644 2.087 -3.711 0.00 0.00 +0.279 C ATOM 21 O LIG 1 4.988 1.812 -2.477 0.00 0.00 -0.479 OA ENDBRANCH 11 21 ENDBRANCH 1 12 BRANCH 9 22 ATOM 22 C LIG 1 -0.225 3.184 -0.345 0.00 0.00 +0.179 C BRANCH 22 23 ATOM 23 C LIG 1 -1.108 1.989 -0.077 0.00 0.00 -0.026 A ATOM 24 C LIG 1 -1.141 0.909 -0.971 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -1.941 -0.207 -0.706 0.00 0.00 +0.012 A ATOM 26 C LIG 1 -2.736 -0.252 0.444 0.00 0.00 +0.017 A ATOM 27 C LIG 1 -2.692 0.813 1.347 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -1.893 1.929 1.084 0.00 0.00 +0.006 A BRANCH 26 29 ATOM 29 C LIG 1 -3.545 -1.432 0.725 0.00 0.00 +0.142 A ATOM 30 N LIG 1 -4.888 -1.593 0.446 0.00 0.00 -0.327 N ATOM 31 C LIG 1 -5.250 -2.849 0.875 0.00 0.00 +0.120 A ATOM 32 C LIG 1 -4.109 -3.426 1.396 0.00 0.00 +0.162 A ATOM 33 N LIG 1 -3.063 -2.527 1.286 0.00 0.00 -0.224 NA BRANCH 32 34 ATOM 34 C LIG 1 -3.937 -4.791 1.997 0.00 0.00 +0.436 C ATOM 35 F LIG 1 -5.112 -5.481 2.026 0.00 0.00 -0.164 F ATOM 36 F LIG 1 -3.492 -4.742 3.280 0.00 0.00 -0.164 F ATOM 37 F LIG 1 -3.061 -5.559 1.298 0.00 0.00 -0.164 F ENDBRANCH 32 34 BRANCH 30 38 ATOM 38 C LIG 1 -5.825 -0.670 -0.190 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -6.207 0.501 0.714 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -5.389 -0.202 -1.578 0.00 0.00 +0.030 C ENDBRANCH 30 38 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 9 22 TORSDOF 8