REMARK Name = BDB018621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.040 -0.879 -0.282 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -0.973 -1.760 0.256 0.00 0.00 +0.135 A ATOM 3 F LIG 1 -2.232 -1.795 -0.203 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -0.613 -2.626 1.284 0.00 0.00 +0.039 A ATOM 5 C LIG 1 0.698 -2.623 1.766 0.00 0.00 +0.010 A ATOM 6 C LIG 1 1.657 -1.754 1.222 0.00 0.00 -0.010 A ATOM 7 C LIG 1 1.280 -0.886 0.185 0.00 0.00 +0.023 A ENDROOT BRANCH 1 16 ATOM 8 C LIG 1 -4.286 0.524 -0.067 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -3.416 1.782 -0.050 0.00 0.00 +0.105 C ATOM 10 N LIG 1 -3.674 2.610 -1.214 0.00 0.00 -0.304 N ATOM 11 C LIG 1 -2.876 2.605 -2.330 0.00 0.00 +0.152 A ATOM 12 N LIG 1 -3.366 3.456 -3.204 0.00 0.00 -0.132 NA ATOM 13 N LIG 1 -4.491 4.024 -2.655 0.00 0.00 -0.127 NA ATOM 14 C LIG 1 -1.640 1.788 -2.453 0.00 0.00 +0.184 C ATOM 15 N LIG 1 -1.426 0.923 -1.286 0.00 0.00 -0.288 N ATOM 16 C LIG 1 -0.386 0.001 -1.411 0.00 0.00 +0.250 C ATOM 17 O LIG 1 0.294 -0.109 -2.430 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 -4.673 3.517 -1.448 0.00 0.00 +0.190 A ATOM 19 C LIG 1 -1.920 1.427 0.003 0.00 0.00 +0.133 C BRANCH 18 20 ATOM 20 C LIG 1 -5.740 3.870 -0.556 0.00 0.00 +0.145 A ATOM 21 S LIG 1 -6.969 4.989 -1.010 0.00 0.00 -0.073 S ATOM 22 C LIG 1 -7.710 4.792 0.521 0.00 0.00 +0.067 A ATOM 23 C LIG 1 -6.983 3.898 1.274 0.00 0.00 +0.119 A ATOM 24 N LIG 1 -5.860 3.374 0.661 0.00 0.00 -0.244 NA ENDBRANCH 18 20 ENDBRANCH 1 16 BRANCH 6 25 ATOM 25 C LIG 1 3.086 -1.790 1.708 0.00 0.00 +0.264 C BRANCH 25 26 ATOM 26 O LIG 1 3.724 -2.978 1.210 0.00 0.00 -0.487 OA BRANCH 26 27 ATOM 27 C LIG 1 4.709 -2.658 0.311 0.00 0.00 +0.133 A ATOM 28 C LIG 1 6.036 -2.427 0.704 0.00 0.00 +0.078 A ATOM 29 C LIG 1 6.977 -2.068 -0.274 0.00 0.00 +0.017 A ATOM 30 C LIG 1 6.608 -1.978 -1.618 0.00 0.00 +0.001 A ATOM 31 C LIG 1 5.296 -2.249 -2.001 0.00 0.00 +0.004 A ATOM 32 C LIG 1 4.348 -2.595 -1.039 0.00 0.00 +0.046 A BRANCH 28 33 ATOM 33 C LIG 1 6.521 -2.536 2.107 0.00 0.00 +0.245 C ATOM 34 O LIG 1 7.559 -2.000 2.474 0.00 0.00 -0.270 OA ATOM 35 N LIG 1 5.784 -3.289 2.977 0.00 0.00 -0.325 N ATOM 36 H LIG 1 5.008 -3.855 2.655 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 6.178 -3.468 3.890 0.00 0.00 +0.145 HD ENDBRANCH 28 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 6