REMARK Name = BDB007022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.829 0.924 -3.881 0.00 0.00 +0.025 C ATOM 2 C LIG 1 1.242 -0.549 -3.773 0.00 0.00 +0.065 C ATOM 3 N LIG 1 2.692 -0.677 -3.640 0.00 0.00 -0.311 NA ATOM 4 H LIG 1 3.184 -0.123 -4.338 0.00 0.00 +0.122 HD ATOM 5 C LIG 1 3.178 -0.324 -2.293 0.00 0.00 +0.101 C ATOM 6 C LIG 1 2.170 -0.500 -1.105 0.00 0.00 +0.088 C ATOM 7 N LIG 1 1.208 -1.587 -1.410 0.00 0.00 -0.287 NA ATOM 8 C LIG 1 0.458 -1.298 -2.651 0.00 0.00 +0.103 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 2.996 -0.662 0.208 0.00 0.00 +0.126 C BRANCH 9 10 ATOM 10 N LIG 1 3.789 0.542 0.492 0.00 0.00 -0.313 N ATOM 11 C LIG 1 4.724 0.353 1.555 0.00 0.00 +0.125 A ATOM 12 C LIG 1 4.934 1.531 2.270 0.00 0.00 -0.006 A ATOM 13 C LIG 1 5.840 1.572 3.312 0.00 0.00 +0.008 A ATOM 14 C LIG 1 6.509 0.393 3.620 0.00 0.00 +0.020 A ATOM 15 C LIG 1 6.234 -0.747 2.868 0.00 0.00 +0.113 A ATOM 16 C LIG 1 4.081 2.614 1.714 0.00 0.00 +0.057 C ATOM 17 N LIG 1 5.352 -0.795 1.841 0.00 0.00 -0.240 NA ATOM 18 C LIG 1 3.084 1.770 0.904 0.00 0.00 +0.111 C ENDBRANCH 9 10 ENDBRANCH 6 9 BRANCH 7 19 ATOM 19 C LIG 1 0.331 -2.025 -0.310 0.00 0.00 +0.181 C BRANCH 19 20 ATOM 20 C LIG 1 -0.620 -0.925 0.206 0.00 0.00 +0.234 C ATOM 21 N LIG 1 -1.976 -1.109 -0.021 0.00 0.00 -0.268 N ATOM 22 C LIG 1 -2.990 -0.202 0.333 0.00 0.00 +0.059 A ATOM 23 C LIG 1 -4.243 -0.689 -0.018 0.00 0.00 +0.070 A ATOM 24 N LIG 1 -5.409 -0.046 0.194 0.00 0.00 -0.257 NA ATOM 25 C LIG 1 -5.301 1.165 0.792 0.00 0.00 +0.120 A ATOM 26 C LIG 1 -4.092 1.745 1.185 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -4.144 -2.039 -0.691 0.00 0.00 +0.025 C ATOM 28 C LIG 1 -4.645 -1.963 -2.136 0.00 0.00 +0.019 C ATOM 29 C LIG 1 -4.913 -3.103 0.094 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -2.905 1.035 0.943 0.00 0.00 +0.036 A ATOM 31 C LIG 1 -2.616 -2.289 -0.637 0.00 0.00 +0.126 C ATOM 32 O LIG 1 -0.159 0.064 0.783 0.00 0.00 -0.274 OA BRANCH 26 33 ATOM 33 C LIG 1 -4.079 3.087 1.864 0.00 0.00 +0.273 C ATOM 34 F LIG 1 -3.025 3.856 1.464 0.00 0.00 -0.201 F ATOM 35 F LIG 1 -5.190 3.826 1.576 0.00 0.00 -0.201 F ATOM 36 C LIG 1 -4.002 2.946 3.377 0.00 0.00 +0.090 C ENDBRANCH 26 33 ENDBRANCH 19 20 ENDBRANCH 7 19 TORSDOF 5