REMARK Name = BDB011961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.203 -0.852 -0.719 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.085 -1.643 -0.817 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.063 -2.856 -0.562 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.256 -0.971 -1.150 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.316 0.364 -1.721 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.497 1.486 -1.384 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.816 2.731 -1.987 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.812 2.884 -2.949 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.538 1.784 -3.342 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.585 1.494 -0.416 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -1.578 2.501 -0.424 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -1.892 3.194 -1.390 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 2.289 0.555 -2.736 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.903 0.258 0.282 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -2.292 2.776 0.851 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -1.577 2.918 2.050 0.00 0.00 +0.016 A ATOM 17 C LIG 1 -2.264 3.193 3.233 0.00 0.00 +0.039 A ATOM 18 C LIG 1 -3.649 3.333 3.207 0.00 0.00 +0.123 A ATOM 19 F LIG 1 -4.304 3.596 4.345 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -4.364 3.210 2.019 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -3.683 2.937 0.833 0.00 0.00 +0.016 A ENDBRANCH 11 15 BRANCH 1 23 ATOM 22 C LIG 1 -3.579 -1.396 -0.237 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -2.256 -1.766 -0.262 0.00 0.00 -0.301 N ATOM 24 H LIG 1 -1.986 -2.742 -0.172 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -3.922 -0.233 -0.447 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -4.577 -2.514 0.168 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -4.396 -3.799 -0.640 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 -6.535 -1.873 -1.195 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -5.969 -2.000 0.145 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -5.942 -1.061 0.555 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 4 31 ATOM 31 C LIG 1 2.512 -1.763 -1.022 0.00 0.00 +0.153 C BRANCH 31 32 ATOM 32 C LIG 1 3.595 -1.094 -0.171 0.00 0.00 +0.020 A ATOM 33 C LIG 1 3.397 -0.853 1.231 0.00 0.00 -0.009 A ATOM 34 C LIG 1 4.365 -0.113 1.964 0.00 0.00 -0.003 A ATOM 35 C LIG 1 4.133 0.158 3.340 0.00 0.00 +0.026 A ATOM 36 C LIG 1 2.995 -0.314 3.996 0.00 0.00 +0.016 A ATOM 37 C LIG 1 2.072 -1.075 3.301 0.00 0.00 +0.002 A ATOM 38 BR LIG 1 5.343 1.173 4.412 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 5.526 0.310 1.286 0.00 0.00 +0.013 A ATOM 40 C LIG 1 5.755 0.001 -0.054 0.00 0.00 +0.046 A ATOM 41 C LIG 1 2.277 -1.341 1.947 0.00 0.00 +0.009 A ATOM 42 C LIG 1 4.808 -0.706 -0.786 0.00 0.00 +0.125 A BRANCH 42 43 ATOM 43 O LIG 1 4.981 -1.079 -2.094 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 6.172 -0.663 -2.752 0.00 0.00 +0.277 C ENDBRANCH 42 43 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 7