REMARK Name = BDB030799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.447 3.080 3.284 0.00 0.00 +0.152 C ATOM 2 N LIG 1 2.209 2.413 2.238 0.00 0.00 -0.308 N ATOM 3 C LIG 1 1.669 1.273 1.580 0.00 0.00 +0.054 A ATOM 4 C LIG 1 2.421 0.625 0.587 0.00 0.00 +0.025 A ATOM 5 C LIG 1 1.918 -0.575 0.034 0.00 0.00 +0.035 A ATOM 6 C LIG 1 0.661 -1.093 0.377 0.00 0.00 +0.033 A ATOM 7 C LIG 1 -0.079 -0.410 1.337 0.00 0.00 +0.025 A ATOM 8 C LIG 1 3.730 1.188 0.152 0.00 0.00 +0.085 A ATOM 9 N LIG 1 4.303 0.633 -1.005 0.00 0.00 -0.332 N ATOM 10 H LIG 1 3.579 0.344 -1.661 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 5.419 1.264 -1.738 0.00 0.00 +0.146 C ATOM 12 C LIG 1 6.735 1.286 -0.932 0.00 0.00 +0.300 C ATOM 13 C LIG 1 6.551 1.780 0.495 0.00 0.00 +0.306 C ATOM 14 O LIG 1 5.513 2.760 0.610 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 7.633 2.092 -1.571 0.00 0.00 -0.200 F ATOM 16 F LIG 1 7.307 0.049 -0.896 0.00 0.00 -0.200 F ATOM 17 C LIG 1 4.263 2.201 0.873 0.00 0.00 +0.207 A ATOM 18 C LIG 1 0.415 0.752 1.934 0.00 0.00 +0.028 A ATOM 19 C LIG 1 3.497 2.860 1.986 0.00 0.00 +0.295 A ATOM 20 O LIG 1 4.027 3.775 2.619 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 5.583 0.498 -3.035 0.00 0.00 +0.015 C ATOM 22 C LIG 1 6.064 1.193 -4.285 0.00 0.00 +0.006 C ATOM 23 C LIG 1 4.636 0.732 -4.189 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 0.228 -2.302 -0.196 0.00 0.00 -0.298 N ATOM 25 H LIG 1 0.868 -2.684 -0.884 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 -1.097 -2.741 -0.464 0.00 0.00 +0.147 A ATOM 27 C LIG 1 -1.305 -4.063 -0.829 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 -0.034 -5.205 -1.018 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 -2.608 -4.425 -1.058 0.00 0.00 +0.137 A ATOM 30 N LIG 1 -3.647 -3.575 -0.953 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 -3.383 -2.310 -0.585 0.00 0.00 +0.220 A ATOM 32 N LIG 1 -2.131 -1.880 -0.345 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 -4.436 -1.399 -0.526 0.00 0.00 -0.289 N ATOM 34 C LIG 1 -4.197 -0.205 0.301 0.00 0.00 +0.105 C ATOM 35 C LIG 1 -5.176 0.885 -0.183 0.00 0.00 +0.056 C ATOM 36 C LIG 1 -6.637 0.430 -0.203 0.00 0.00 +0.118 C ATOM 37 C LIG 1 -6.817 -0.992 -0.740 0.00 0.00 +0.056 C ATOM 38 C LIG 1 -4.369 -0.526 1.810 0.00 0.00 +0.182 C ATOM 39 O LIG 1 -4.787 -1.868 2.087 0.00 0.00 -0.376 OA ATOM 40 C LIG 1 -5.901 -2.289 1.287 0.00 0.00 +0.182 C ATOM 41 C LIG 1 -5.755 -1.984 -0.229 0.00 0.00 +0.105 C BRANCH 36 42 ATOM 42 O LIG 1 -7.203 0.520 1.101 0.00 0.00 -0.392 OA ATOM 43 H LIG 1 -7.292 1.464 1.320 0.00 0.00 +0.210 HD ENDBRANCH 36 42 ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 5