REMARK Name = BDB051592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.555 -0.411 -0.049 0.00 0.00 +0.068 A ATOM 2 C LIG 1 -0.342 -1.406 -0.448 0.00 0.00 +0.068 A ATOM 3 C LIG 1 -1.706 -1.121 -0.476 0.00 0.00 +0.146 A ATOM 4 F LIG 1 -2.555 -2.088 -0.863 0.00 0.00 -0.203 F ATOM 5 C LIG 1 -2.217 0.133 -0.118 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.320 1.120 0.280 0.00 0.00 +0.028 A ATOM 7 C LIG 1 0.057 0.851 0.315 0.00 0.00 +0.030 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 5.315 0.353 0.654 0.00 0.00 +0.067 A ATOM 9 C LIG 1 4.046 -0.190 0.352 0.00 0.00 +0.105 A ATOM 10 C LIG 1 3.948 -1.553 -0.111 0.00 0.00 +0.024 A ATOM 11 C LIG 1 2.624 -1.816 -0.325 0.00 0.00 +0.123 A ATOM 12 N LIG 1 1.959 -0.652 -0.005 0.00 0.00 -0.239 N ATOM 13 C LIG 1 4.982 -2.457 -0.312 0.00 0.00 +0.050 A ATOM 14 C LIG 1 6.223 -1.876 0.000 0.00 0.00 +0.125 A ATOM 15 F LIG 1 7.322 -2.632 -0.142 0.00 0.00 -0.205 F ATOM 16 N LIG 1 2.811 0.333 0.376 0.00 0.00 -0.166 NA ATOM 17 C LIG 1 6.398 -0.542 0.462 0.00 0.00 +0.053 A BRANCH 8 21 ATOM 18 N LIG 1 6.635 2.371 0.748 0.00 0.00 -0.325 N ATOM 19 H LIG 1 6.689 3.350 1.001 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 7.167 2.070 -0.057 0.00 0.00 +0.145 HD ATOM 21 C LIG 1 5.501 1.721 1.159 0.00 0.00 +0.244 C ATOM 22 O LIG 1 4.708 2.266 1.912 0.00 0.00 -0.270 OA ENDBRANCH 8 21 ENDBRANCH 1 12 BRANCH 5 23 ATOM 23 N LIG 1 -3.619 0.296 -0.190 0.00 0.00 -0.283 N ATOM 24 H LIG 1 -4.118 -0.533 -0.494 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -4.365 1.428 0.096 0.00 0.00 +0.223 C ATOM 26 O LIG 1 -3.875 2.498 0.465 0.00 0.00 -0.275 OA BRANCH 25 27 ATOM 27 C LIG 1 -5.888 1.261 -0.082 0.00 0.00 +0.103 C ATOM 28 C LIG 1 -6.609 0.067 0.579 0.00 0.00 +0.095 C ATOM 29 N LIG 1 -7.482 -0.008 -0.610 0.00 0.00 -0.314 NA ATOM 30 H LIG 1 -7.724 -0.947 -0.923 0.00 0.00 +0.122 HD ATOM 31 C LIG 1 -6.444 0.683 -1.401 0.00 0.00 +0.095 C ENDBRANCH 25 27 ENDBRANCH 5 23 TORSDOF 4