REMARK Name = BDB011447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.802 0.267 1.774 0.00 0.00 +0.206 C ATOM 2 C LIG 1 -1.802 1.395 1.535 0.00 0.00 +0.160 C ATOM 3 C LIG 1 -3.230 0.882 1.870 0.00 0.00 +0.210 C ATOM 4 O LIG 1 -4.290 1.834 1.686 0.00 0.00 -0.376 OA ATOM 5 C LIG 1 -3.899 3.201 1.684 0.00 0.00 +0.160 C ATOM 6 C LIG 1 -2.803 3.473 2.694 0.00 0.00 +0.032 C ATOM 7 C LIG 1 -1.544 2.651 2.408 0.00 0.00 +0.055 C ATOM 8 O LIG 1 -1.835 1.685 0.135 0.00 0.00 -0.479 OA ATOM 9 C LIG 1 -0.780 2.261 -0.502 0.00 0.00 +0.143 A ATOM 10 C LIG 1 0.604 2.120 -0.280 0.00 0.00 +0.079 A ATOM 11 C LIG 1 1.422 2.925 -1.107 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.931 3.736 -2.140 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -0.424 3.788 -2.384 0.00 0.00 +0.004 A ATOM 14 N LIG 1 1.242 1.282 0.721 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -1.268 3.056 -1.564 0.00 0.00 +0.047 A ATOM 16 C LIG 1 0.617 0.791 1.861 0.00 0.00 +0.245 C ATOM 17 O LIG 1 1.210 0.727 2.947 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -1.526 -1.958 0.896 0.00 0.00 +0.230 C ATOM 19 N LIG 1 -0.831 -0.784 0.745 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -0.376 -0.575 -0.136 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -2.087 -2.241 1.955 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -1.505 -2.916 -0.327 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -1.692 -2.206 -1.668 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -3.870 -3.629 -0.298 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -2.475 -4.024 -0.129 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -2.360 -4.339 0.841 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 14 27 ATOM 27 C LIG 1 2.695 0.963 0.641 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 2.987 -0.219 -0.298 0.00 0.00 +0.020 A ATOM 29 C LIG 1 2.718 -1.576 0.100 0.00 0.00 -0.010 A ATOM 30 C LIG 1 2.842 -2.612 -0.863 0.00 0.00 -0.016 A ATOM 31 C LIG 1 2.545 -3.946 -0.532 0.00 0.00 +0.023 A ATOM 32 C LIG 1 2.147 -4.286 0.757 0.00 0.00 +0.018 A ATOM 33 C LIG 1 2.059 -3.310 1.734 0.00 0.00 +0.016 A ATOM 34 BR LIG 1 1.728 -6.079 1.175 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 3.276 -2.314 -2.156 0.00 0.00 +0.012 A ATOM 36 C LIG 1 3.625 -1.014 -2.513 0.00 0.00 +0.046 A ATOM 37 C LIG 1 2.353 -1.981 1.409 0.00 0.00 +0.010 A ATOM 38 C LIG 1 3.502 0.030 -1.596 0.00 0.00 +0.125 A BRANCH 38 39 ATOM 39 O LIG 1 3.889 1.317 -1.870 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 4.375 1.610 -3.175 0.00 0.00 +0.277 C ENDBRANCH 38 39 ENDBRANCH 27 28 ENDBRANCH 14 27 TORSDOF 6