REMARK Name = BDB056828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.537 1.660 0.516 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.415 0.829 1.452 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.890 0.884 0.990 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.703 0.007 1.835 0.00 0.00 -0.300 N ATOM 5 C LIG 1 2.943 -1.347 1.567 0.00 0.00 +0.233 C ATOM 6 O LIG 1 3.354 -2.103 2.454 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 2.757 0.446 3.224 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.349 0.449 3.812 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.374 1.260 2.945 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 2.748 -1.843 0.103 0.00 0.00 +0.141 C ATOM 11 N LIG 1 2.442 -3.300 0.075 0.00 0.00 -0.306 NA ATOM 12 H LIG 1 1.826 -3.490 -0.714 0.00 0.00 +0.123 HD ATOM 13 C LIG 1 3.661 -4.089 -0.097 0.00 0.00 +0.081 C ATOM 14 C LIG 1 4.284 -3.840 -1.472 0.00 0.00 +0.015 C ATOM 15 C LIG 1 4.173 -2.381 -1.921 0.00 0.00 +0.003 C ATOM 16 C LIG 1 3.981 -1.448 -0.732 0.00 0.00 +0.028 C ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 18 ATOM 17 C LIG 1 -1.139 -0.091 -1.381 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -0.482 1.092 -0.934 0.00 0.00 -0.005 A ATOM 19 C LIG 1 0.330 1.777 -1.881 0.00 0.00 +0.007 A ATOM 20 C LIG 1 0.475 1.353 -3.204 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -0.181 0.214 -3.630 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -0.969 -0.491 -2.729 0.00 0.00 +0.131 A ATOM 23 F LIG 1 -1.577 -1.601 -3.179 0.00 0.00 -0.205 F BRANCH 17 26 ATOM 24 C LIG 1 -2.231 -2.832 1.013 0.00 0.00 -0.047 A ATOM 25 C LIG 1 -1.430 -1.980 0.239 0.00 0.00 +0.012 A ATOM 26 C LIG 1 -1.988 -0.962 -0.551 0.00 0.00 -0.015 A ATOM 27 C LIG 1 -3.387 -0.859 -0.602 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -4.197 -1.708 0.156 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.621 -2.686 0.965 0.00 0.00 +0.003 A BRANCH 24 31 ATOM 30 C LIG 1 -1.286 -5.156 1.038 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -1.595 -3.910 1.854 0.00 0.00 +0.032 C ENDBRANCH 24 31 ENDBRANCH 17 26 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 O LIG 1 -0.022 3.007 0.545 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 -0.446 3.520 -0.177 0.00 0.00 +0.211 HD ENDBRANCH 1 32 BRANCH 1 34 ATOM 34 C LIG 1 -1.972 1.770 1.119 0.00 0.00 +0.041 C BRANCH 34 35 ATOM 35 C LIG 1 -3.001 2.535 0.269 0.00 0.00 +0.022 C BRANCH 35 36 ATOM 36 C LIG 1 -3.043 4.035 0.580 0.00 0.00 +0.107 C BRANCH 36 37 ATOM 37 N LIG 1 -3.278 4.819 -0.609 0.00 0.00 -0.281 N ATOM 38 H LIG 1 -4.207 5.132 -0.854 0.00 0.00 +0.152 HD ATOM 39 C LIG 1 -2.293 5.064 -1.516 0.00 0.00 +0.400 C ATOM 40 O LIG 1 -1.135 4.684 -1.403 0.00 0.00 -0.226 OA BRANCH 39 41 ATOM 41 O LIG 1 -2.800 5.767 -2.555 0.00 0.00 -0.454 OA ATOM 42 C LIG 1 -1.845 6.062 -3.574 0.00 0.00 +0.282 C ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11