REMARK Name = BDB022500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.197 -0.873 0.305 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.852 0.496 0.233 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.490 0.885 0.201 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.520 -0.071 0.239 0.00 0.00 -0.013 A ATOM 5 C LIG 1 1.166 -1.429 0.311 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.174 -1.826 0.345 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.763 -4.783 -0.215 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.602 -3.426 0.300 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.428 -2.438 -0.789 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -2.994 -1.880 -0.933 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -2.570 -1.222 0.327 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -2.998 -1.930 1.561 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -3.493 -3.366 1.276 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.934 0.337 0.199 0.00 0.00 +0.024 A ATOM 15 C LIG 1 3.464 1.259 1.105 0.00 0.00 +0.149 A ATOM 16 F LIG 1 2.706 1.803 2.068 0.00 0.00 -0.203 F ATOM 17 C LIG 1 4.802 1.607 1.018 0.00 0.00 +0.153 A ATOM 18 N LIG 1 5.656 1.103 0.099 0.00 0.00 -0.218 NA ATOM 19 C LIG 1 5.140 0.211 -0.770 0.00 0.00 +0.215 A ATOM 20 C LIG 1 3.810 -0.191 -0.761 0.00 0.00 +0.078 A BRANCH 19 21 ATOM 21 O LIG 1 5.928 -0.347 -1.754 0.00 0.00 -0.476 OA BRANCH 21 22 ATOM 22 C LIG 1 7.320 -0.030 -1.681 0.00 0.00 +0.234 C BRANCH 22 23 ATOM 23 C LIG 1 8.045 -1.097 -0.917 0.00 0.00 +0.027 C ATOM 24 C LIG 1 8.336 -0.944 0.554 0.00 0.00 +0.007 C ATOM 25 C LIG 1 9.458 -0.863 -0.444 0.00 0.00 +0.007 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 26 ATOM 26 N LIG 1 -1.941 1.394 0.210 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -2.831 0.900 0.261 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -1.912 2.764 0.170 0.00 0.00 +0.250 C ATOM 29 O LIG 1 -0.931 3.494 0.135 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.275 3.366 0.233 0.00 0.00 +0.065 A ATOM 31 C LIG 1 -4.266 3.266 -0.833 0.00 0.00 +0.073 A ATOM 32 C LIG 1 -5.462 3.869 -0.677 0.00 0.00 +0.083 A ATOM 33 C LIG 1 -5.775 4.624 0.562 0.00 0.00 +0.249 A ATOM 34 O LIG 1 -6.863 5.162 0.717 0.00 0.00 -0.268 OA ATOM 35 N LIG 1 -4.773 4.673 1.498 0.00 0.00 -0.328 N ATOM 36 H LIG 1 -4.978 5.204 2.338 0.00 0.00 +0.168 HD ATOM 37 C LIG 1 -3.549 4.070 1.343 0.00 0.00 +0.099 A BRANCH 31 38 ATOM 38 C LIG 1 -3.913 2.525 -2.084 0.00 0.00 +0.418 C ATOM 39 F LIG 1 -2.728 2.914 -2.610 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -3.842 1.188 -1.862 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -4.843 2.695 -3.062 0.00 0.00 -0.166 F ENDBRANCH 31 38 ENDBRANCH 28 30 ENDBRANCH 2 26 TORSDOF 8