REMARK Name = BDB037566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.001 2.174 0.426 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.913 1.265 -0.120 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.582 -0.005 -0.552 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.803 -0.647 -0.893 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.832 0.195 -0.690 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.819 -0.507 -0.585 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.786 0.694 -0.602 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.270 1.371 -0.327 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.367 1.820 0.376 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.227 2.419 1.034 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.954 -1.468 0.594 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.202 -2.828 0.322 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.346 -3.755 1.355 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.246 -3.330 2.672 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.387 -4.215 3.666 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.004 -1.996 2.973 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.858 -1.067 1.939 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.144 2.540 -0.274 0.00 0.00 +0.114 C ATOM 19 C LIG 1 -4.041 2.514 0.973 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -5.477 2.197 0.593 0.00 0.00 +0.162 C ATOM 21 O LIG 1 -6.019 3.175 -0.292 0.00 0.00 -0.380 OA ATOM 22 C LIG 1 -5.133 3.653 -1.303 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -3.959 2.726 -1.567 0.00 0.00 +0.055 C ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 -1.964 -2.014 -1.440 0.00 0.00 +0.268 C ATOM 25 N LIG 1 -3.142 -2.733 -1.183 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -3.311 -4.003 -1.879 0.00 0.00 +0.133 C ATOM 27 O LIG 1 -1.067 -2.502 -2.129 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.088 -2.405 -0.093 0.00 0.00 +0.176 C ATOM 29 C LIG 1 -5.398 -1.853 -0.662 0.00 0.00 +0.044 C BRANCH 28 30 ATOM 30 C LIG 1 -4.373 -3.564 0.792 0.00 0.00 +0.085 C ATOM 31 N LIG 1 -4.607 -4.472 1.477 0.00 0.00 -0.195 NA ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 32 ATOM 32 N LIG 1 3.185 0.340 -0.346 0.00 0.00 -0.299 N ATOM 33 H LIG 1 3.561 0.621 0.552 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 3.917 -0.414 -1.228 0.00 0.00 +0.245 C ATOM 35 O LIG 1 3.452 -0.846 -2.276 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 5.321 -0.722 -0.841 0.00 0.00 +0.037 A ATOM 37 C LIG 1 6.073 0.127 -0.017 0.00 0.00 +0.025 A ATOM 38 C LIG 1 7.397 -0.202 0.326 0.00 0.00 +0.056 A ATOM 39 C LIG 1 7.961 -1.381 -0.186 0.00 0.00 +0.012 A ATOM 40 C LIG 1 7.219 -2.219 -1.019 0.00 0.00 +0.001 A ATOM 41 C LIG 1 5.905 -1.889 -1.348 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 8.209 0.726 1.198 0.00 0.00 +0.417 C ATOM 43 F LIG 1 7.470 1.294 2.191 0.00 0.00 -0.166 F ATOM 44 F LIG 1 9.253 0.109 1.818 0.00 0.00 -0.166 F ATOM 45 F LIG 1 8.746 1.758 0.493 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 7 32 BRANCH 1 47 ATOM 46 C LIG 1 -0.091 4.646 0.520 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -0.335 3.333 1.250 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 9