REMARK Name = BDB004771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.260 -0.866 -0.691 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.352 -0.428 0.454 0.00 0.00 -0.025 A ATOM 3 C LIG 1 1.002 -0.145 0.180 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.882 0.239 1.194 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.402 0.339 2.505 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.066 0.059 2.795 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.804 -0.325 1.777 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.248 0.526 0.986 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.760 0.814 1.809 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 3.932 0.533 -0.216 0.00 0.00 +0.248 C ATOM 11 O LIG 1 3.466 0.346 -1.334 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 5.387 0.838 -0.106 0.00 0.00 +0.037 A ATOM 13 C LIG 1 6.162 0.366 0.961 0.00 0.00 +0.013 A ATOM 14 C LIG 1 7.526 0.670 1.022 0.00 0.00 +0.013 A ATOM 15 C LIG 1 8.135 1.434 0.014 0.00 0.00 +0.055 A ATOM 16 C LIG 1 7.352 1.896 -1.056 0.00 0.00 +0.013 A ATOM 17 C LIG 1 5.990 1.592 -1.120 0.00 0.00 +0.013 A BRANCH 15 18 ATOM 18 C LIG 1 9.604 1.778 0.096 0.00 0.00 +0.417 C ATOM 19 F LIG 1 9.827 2.914 0.812 0.00 0.00 -0.166 F ATOM 20 F LIG 1 10.177 1.984 -1.123 0.00 0.00 -0.166 F ATOM 21 F LIG 1 10.345 0.805 0.696 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 -2.685 -0.598 -0.428 0.00 0.00 -0.322 N ATOM 23 H LIG 1 -3.280 -1.160 -1.031 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.118 0.743 -0.560 0.00 0.00 +0.130 A ATOM 25 C LIG 1 -4.450 1.068 -0.229 0.00 0.00 +0.041 A ATOM 26 C LIG 1 -4.834 2.413 -0.401 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -6.166 2.755 -0.084 0.00 0.00 +0.063 A ATOM 28 C LIG 1 -7.076 1.792 0.396 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -6.683 0.476 0.576 0.00 0.00 +0.002 A ATOM 30 N LIG 1 -3.942 3.325 -0.849 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -2.698 2.908 -1.113 0.00 0.00 +0.223 A ATOM 32 C LIG 1 -5.378 0.118 0.267 0.00 0.00 +0.013 A ATOM 33 N LIG 1 -2.248 1.662 -0.997 0.00 0.00 -0.220 NA BRANCH 27 34 ATOM 34 C LIG 1 -6.713 4.141 -0.226 0.00 0.00 +0.244 C ATOM 35 O LIG 1 -7.876 4.406 0.061 0.00 0.00 -0.270 OA ATOM 36 N LIG 1 -5.887 5.123 -0.687 0.00 0.00 -0.325 N ATOM 37 H LIG 1 -6.242 6.064 -0.771 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -4.917 4.924 -0.912 0.00 0.00 +0.145 HD ENDBRANCH 27 34 ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 1 39 ATOM 39 C LIG 1 -1.069 -2.369 -1.018 0.00 0.00 +0.042 C BRANCH 39 40 ATOM 40 C LIG 1 -1.448 -3.324 0.128 0.00 0.00 +0.086 C BRANCH 40 42 ATOM 41 C LIG 1 0.024 -5.191 -0.439 0.00 0.00 +0.104 C ATOM 42 N LIG 1 -1.345 -4.765 -0.159 0.00 0.00 -0.308 NA ATOM 43 C LIG 1 -2.260 -5.211 -1.204 0.00 0.00 +0.104 C ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 10