REMARK Name = BDB040961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.552 1.560 0.086 0.00 0.00 -0.250 N ATOM 2 C LIG 1 -2.116 0.382 -0.436 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.387 -0.710 -0.867 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.295 -1.502 -1.600 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.519 -0.966 -1.592 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.023 -2.744 -2.364 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.078 -0.831 -0.675 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.694 0.576 -0.580 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.448 0.039 -0.673 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.154 1.589 0.236 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.423 2.448 0.916 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.275 -1.737 0.536 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.147 -1.397 1.835 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.081 -2.261 2.909 0.00 0.00 +0.038 A ATOM 15 C LIG 1 0.735 -3.466 2.696 0.00 0.00 +0.123 A ATOM 16 F LIG 1 0.955 -4.290 3.730 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.169 -3.826 1.429 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.942 -2.966 0.354 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.642 0.436 -0.018 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.854 0.400 -0.722 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -7.043 0.755 -0.084 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -7.031 1.118 1.263 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.834 1.110 1.978 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.641 0.758 1.343 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 2.069 0.599 -0.073 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.269 1.316 0.618 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.101 0.007 -0.760 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.936 -0.621 -1.800 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.466 0.184 -0.195 0.00 0.00 +0.037 A ATOM 30 C LIG 1 5.563 0.100 -1.064 0.00 0.00 +0.025 A ATOM 31 C LIG 1 6.873 0.255 -0.582 0.00 0.00 +0.056 A ATOM 32 C LIG 1 7.068 0.473 0.791 0.00 0.00 +0.012 A ATOM 33 C LIG 1 5.979 0.542 1.661 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.680 0.395 1.172 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 8.049 0.146 -1.522 0.00 0.00 +0.417 C ATOM 36 F LIG 1 9.155 0.803 -1.072 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.435 -1.143 -1.721 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.792 0.658 -2.757 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 39 ATOM 39 C LIG 1 -2.270 2.794 0.409 0.00 0.00 +0.142 C BRANCH 39 41 ATOM 40 C LIG 1 -2.723 3.244 -2.066 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -3.019 3.367 -0.764 0.00 0.00 -0.015 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 7