REMARK Name = BDB053870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.938 -1.370 -1.105 0.00 0.00 -0.294 N ATOM 2 C LIG 1 1.770 -0.280 -1.388 0.00 0.00 +0.223 C ATOM 3 O LIG 1 1.393 0.626 -2.141 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 3.152 -0.199 -0.718 0.00 0.00 +0.125 C ATOM 5 C LIG 1 3.798 1.222 -0.839 0.00 0.00 +0.104 C ATOM 6 C LIG 1 4.341 1.450 -2.270 0.00 0.00 +0.055 C ATOM 7 C LIG 1 5.190 0.292 -2.792 0.00 0.00 +0.084 C ATOM 8 N LIG 1 4.506 -0.991 -2.662 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 5.124 -1.734 -2.993 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 4.118 -1.253 -1.276 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 4.821 1.451 0.295 0.00 0.00 -0.013 A ATOM 12 C LIG 1 4.385 1.384 1.635 0.00 0.00 +0.045 A ATOM 13 C LIG 1 5.268 1.572 2.697 0.00 0.00 +0.127 A ATOM 14 F LIG 1 4.799 1.490 3.951 0.00 0.00 -0.205 F ATOM 15 C LIG 1 6.614 1.845 2.477 0.00 0.00 -0.015 A ATOM 16 C LIG 1 7.540 2.071 3.632 0.00 0.00 +0.047 C ATOM 17 C LIG 1 7.057 1.962 1.158 0.00 0.00 +0.006 A ATOM 18 C LIG 1 6.172 1.772 0.086 0.00 0.00 +0.007 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 2.818 2.249 -0.590 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 2.119 2.139 -1.268 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 1.259 -2.456 -0.207 0.00 0.00 +0.077 C ATOM 22 C LIG 1 1.482 -2.249 1.270 0.00 0.00 +0.024 C ATOM 23 C LIG 1 0.276 -2.996 0.805 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 -0.279 -1.519 -1.916 0.00 0.00 +0.143 C BRANCH 24 29 ATOM 25 C LIG 1 -3.861 -1.507 -0.583 0.00 0.00 -0.044 A ATOM 26 C LIG 1 -3.934 -0.234 0.002 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -2.835 0.624 -0.030 0.00 0.00 +0.121 A ATOM 28 C LIG 1 -1.654 0.204 -0.649 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -1.549 -1.069 -1.229 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -2.670 -1.912 -1.201 0.00 0.00 +0.009 A BRANCH 25 31 ATOM 31 C LIG 1 -5.066 -2.417 -0.576 0.00 0.00 +0.037 C BRANCH 31 32 ATOM 32 C LIG 1 -5.959 -2.171 -1.795 0.00 0.00 +0.033 C BRANCH 32 33 ATOM 33 C LIG 1 -7.166 -3.106 -1.814 0.00 0.00 +0.160 C BRANCH 33 35 ATOM 34 C LIG 1 -8.830 -1.860 -0.660 0.00 0.00 +0.193 C ATOM 35 O LIG 1 -7.965 -2.987 -0.639 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 25 31 BRANCH 27 36 ATOM 36 O LIG 1 -2.785 1.888 0.490 0.00 0.00 -0.490 OA BRANCH 36 37 ATOM 37 C LIG 1 -3.943 2.360 1.180 0.00 0.00 +0.257 C BRANCH 37 38 ATOM 38 C LIG 1 -3.684 3.787 1.675 0.00 0.00 +0.200 C BRANCH 38 39 ATOM 39 O LIG 1 -2.663 3.873 2.674 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -3.065 3.396 3.948 0.00 0.00 +0.194 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 27 36 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 14