REMARK Name = BDB021601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.603 0.539 -0.716 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.919 -0.227 -1.660 0.00 0.00 +0.059 A ATOM 3 C LIG 1 1.777 -0.978 -1.315 0.00 0.00 +0.133 A ATOM 4 O LIG 1 1.307 -1.652 -2.402 0.00 0.00 -0.490 OA ATOM 5 C LIG 1 0.277 -2.609 -2.229 0.00 0.00 +0.248 C ATOM 6 C LIG 1 -0.974 -1.975 -1.656 0.00 0.00 +0.149 C ATOM 7 N LIG 1 -0.957 -2.072 -0.205 0.00 0.00 -0.292 N ATOM 8 C LIG 1 0.094 -1.621 0.583 0.00 0.00 +0.250 C ATOM 9 O LIG 1 0.047 -1.739 1.810 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.294 -0.933 0.001 0.00 0.00 +0.078 A ATOM 11 C LIG 1 1.993 -0.127 0.935 0.00 0.00 +0.017 A ATOM 12 C LIG 1 3.129 0.607 0.587 0.00 0.00 +0.014 A ENDROOT BRANCH 1 14 ATOM 13 O LIG 1 4.661 2.064 -2.110 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 4.786 1.318 -1.142 0.00 0.00 +0.247 C ATOM 15 N LIG 1 5.980 1.181 -0.432 0.00 0.00 -0.297 N ATOM 16 C LIG 1 6.269 0.077 0.492 0.00 0.00 +0.114 C ATOM 17 C LIG 1 7.726 -0.344 0.406 0.00 0.00 +0.094 C ATOM 18 C LIG 1 8.634 0.831 0.721 0.00 0.00 +0.252 C ATOM 19 F LIG 1 9.828 0.629 0.102 0.00 0.00 -0.206 F ATOM 20 F LIG 1 8.904 0.841 2.054 0.00 0.00 -0.206 F ATOM 21 C LIG 1 8.086 2.192 0.332 0.00 0.00 +0.094 C ATOM 22 C LIG 1 7.092 2.056 -0.805 0.00 0.00 +0.114 C ENDBRANCH 1 14 BRANCH 7 23 ATOM 23 C LIG 1 -2.201 -2.506 0.453 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 C LIG 1 -3.319 -1.434 0.498 0.00 0.00 +0.146 C BRANCH 24 25 ATOM 25 O LIG 1 -3.749 -1.173 -0.842 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -4.651 -0.815 -0.771 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -2.859 -0.142 1.220 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -3.829 0.896 1.598 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -5.131 0.462 2.090 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -6.204 0.375 1.026 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -6.093 1.097 -0.178 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -7.119 1.023 -1.129 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -8.258 0.258 -0.880 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.379 -0.442 0.318 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.839 1.879 -0.492 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -7.360 -0.381 1.268 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -3.924 2.060 0.723 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 7 23 TORSDOF 6