REMARK Name = BDB011082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.609 1.329 0.886 0.00 0.00 +0.154 A ATOM 2 N LIG 1 -0.349 0.311 -0.026 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -1.298 -0.677 0.176 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -1.972 -0.269 1.317 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -2.943 -0.969 1.921 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.214 -2.118 1.303 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.643 -2.604 0.177 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.676 -1.873 -0.426 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -1.544 0.949 1.740 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.268 -2.973 1.894 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.597 -4.123 1.284 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.208 -4.497 0.434 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.564 -4.691 2.016 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.118 -5.750 1.772 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.827 -3.879 3.091 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.949 -2.753 2.972 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.168 -2.405 -1.677 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.447 -1.796 -2.910 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.949 -2.351 -4.085 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -1.266 -1.615 -5.601 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.188 -3.506 -4.001 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.095 -4.134 -2.835 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.412 -3.577 -1.709 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 0.934 2.766 2.192 0.00 0.00 +0.061 C ATOM 25 C LIG 1 0.060 2.701 0.926 0.00 0.00 +0.192 C ATOM 26 F LIG 1 0.949 2.840 -0.110 0.00 0.00 -0.229 F BRANCH 25 27 ATOM 27 C LIG 1 -0.996 3.822 0.834 0.00 0.00 +0.014 A ATOM 28 C LIG 1 -1.724 4.037 -0.362 0.00 0.00 +0.058 A ATOM 29 C LIG 1 -2.671 5.071 -0.448 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -2.918 5.898 0.644 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -2.226 5.693 1.830 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -1.279 4.669 1.927 0.00 0.00 +0.008 A BRANCH 28 33 ATOM 33 C LIG 1 -1.558 3.201 -1.520 0.00 0.00 +0.100 C ATOM 34 N LIG 1 -1.446 2.500 -2.439 0.00 0.00 -0.191 NA ENDBRANCH 28 33 ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 0.745 0.274 -0.985 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 2.124 -0.022 -0.369 0.00 0.00 +0.009 C ATOM 37 C LIG 1 3.226 0.198 -1.425 0.00 0.00 +0.005 C ATOM 38 C LIG 1 4.444 -0.713 -1.254 0.00 0.00 +0.003 C ATOM 39 C LIG 1 4.770 -1.033 0.207 0.00 0.00 -0.014 C ATOM 40 C LIG 1 5.299 0.200 0.947 0.00 0.00 +0.007 C ATOM 41 C LIG 1 3.563 -1.653 0.934 0.00 0.00 +0.003 C ATOM 42 C LIG 1 2.220 -1.428 0.232 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 7