REMARK Name = BDB051223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.452 0.263 1.172 0.00 0.00 -0.339 N ATOM 2 C LIG 1 -1.988 -0.637 0.265 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -3.279 -0.201 -0.036 0.00 0.00 +0.011 A ATOM 4 C LIG 1 -4.061 -0.986 -0.910 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -3.522 -2.147 -1.475 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -2.222 -2.556 -1.186 0.00 0.00 +0.132 A ATOM 7 C LIG 1 -3.507 1.014 0.690 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -1.438 -1.806 -0.304 0.00 0.00 +0.072 A ATOM 9 C LIG 1 -2.365 1.265 1.444 0.00 0.00 +0.028 A ATOM 10 C LIG 1 -2.089 2.381 2.397 0.00 0.00 +0.064 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -4.711 1.845 0.708 0.00 0.00 +0.195 C ATOM 12 O LIG 1 -5.175 2.302 1.750 0.00 0.00 -0.287 OA BRANCH 11 13 ATOM 13 C LIG 1 -5.393 2.168 -0.576 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -6.778 2.388 -0.560 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -7.453 2.708 -1.741 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -6.744 2.819 -2.936 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -7.574 3.211 -4.390 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -5.364 2.620 -2.959 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -4.685 2.301 -1.779 0.00 0.00 +0.013 A ENDBRANCH 11 13 ENDBRANCH 7 11 BRANCH 1 20 ATOM 20 C LIG 1 -0.138 0.108 1.802 0.00 0.00 +0.157 C BRANCH 20 23 ATOM 21 C LIG 1 3.188 -0.203 -0.025 0.00 0.00 +0.122 A ATOM 22 C LIG 1 2.094 -0.476 0.795 0.00 0.00 +0.051 A ATOM 23 C LIG 1 1.007 0.409 0.863 0.00 0.00 -0.024 A ATOM 24 C LIG 1 1.042 1.573 0.080 0.00 0.00 +0.005 A ATOM 25 C LIG 1 2.113 1.818 -0.781 0.00 0.00 +0.004 A ATOM 26 C LIG 1 3.177 0.920 -0.847 0.00 0.00 +0.046 A BRANCH 21 27 ATOM 27 O LIG 1 4.198 -1.117 -0.120 0.00 0.00 -0.475 OA BRANCH 27 28 ATOM 28 C LIG 1 5.346 -0.889 0.724 0.00 0.00 +0.203 C ATOM 29 C LIG 1 6.108 0.380 0.299 0.00 0.00 +0.068 C BRANCH 28 31 ATOM 30 C LIG 1 6.699 -2.370 -0.924 0.00 0.00 +0.008 C ATOM 31 C LIG 1 6.251 -2.137 0.515 0.00 0.00 +0.056 C ENDBRANCH 28 31 BRANCH 28 32 ATOM 32 C LIG 1 5.052 -0.875 2.246 0.00 0.00 +0.349 C ATOM 33 O LIG 1 4.128 -1.421 2.829 0.00 0.00 -0.246 OA BRANCH 32 34 ATOM 34 O LIG 1 5.994 -0.235 2.976 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 5.685 -0.345 3.901 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 6 36 ATOM 36 O LIG 1 -1.844 -3.706 -1.820 0.00 0.00 -0.406 OA BRANCH 36 37 ATOM 37 C LIG 1 -0.519 -4.167 -1.620 0.00 0.00 +0.575 C ATOM 38 F LIG 1 -0.343 -5.298 -2.341 0.00 0.00 -0.133 F ATOM 39 F LIG 1 0.385 -3.258 -2.042 0.00 0.00 -0.133 F ATOM 40 F LIG 1 -0.295 -4.463 -0.322 0.00 0.00 -0.133 F ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 11