REMARK Name = BDB019804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.680 -2.568 0.798 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -1.905 -2.098 1.856 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -2.408 -2.013 3.111 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -3.669 -2.423 3.298 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -4.490 -2.904 2.357 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -3.964 -2.972 1.119 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.587 -1.646 1.665 0.00 0.00 -0.311 N ATOM 8 C LIG 1 0.376 -1.379 2.701 0.00 0.00 +0.118 C ATOM 9 C LIG 1 1.398 -1.414 1.608 0.00 0.00 +0.034 C ATOM 10 C LIG 1 2.750 -1.998 1.848 0.00 0.00 +0.119 C ATOM 11 N LIG 1 3.266 -0.824 1.140 0.00 0.00 -0.299 N ATOM 12 C LIG 1 4.543 -0.328 1.194 0.00 0.00 +0.233 C ATOM 13 O LIG 1 5.482 -0.986 1.649 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 1.978 -0.128 1.098 0.00 0.00 +0.119 C ATOM 15 C LIG 1 0.407 -2.141 0.748 0.00 0.00 +0.118 C BRANCH 12 16 ATOM 16 C LIG 1 4.743 1.095 0.626 0.00 0.00 +0.144 C ATOM 17 C LIG 1 4.594 1.133 -0.912 0.00 0.00 +0.015 C ATOM 18 C LIG 1 4.735 2.599 -1.359 0.00 0.00 +0.007 C ATOM 19 C LIG 1 6.081 3.150 -0.868 0.00 0.00 +0.019 C ATOM 20 C LIG 1 6.863 2.053 -0.125 0.00 0.00 +0.054 C ATOM 21 C LIG 1 7.082 0.852 -1.059 0.00 0.00 +0.019 C ATOM 22 C LIG 1 5.733 0.324 -1.561 0.00 0.00 +0.007 C ATOM 23 N LIG 1 6.075 1.625 1.044 0.00 0.00 -0.303 NA ATOM 24 H LIG 1 6.569 0.855 1.513 0.00 0.00 +0.123 HD ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 25 ATOM 25 O LIG 1 -2.146 -2.674 -0.461 0.00 0.00 -0.450 OA BRANCH 25 27 ATOM 26 C LIG 1 -3.128 -0.961 -1.879 0.00 0.00 +0.082 A ATOM 27 C LIG 1 -2.946 -2.301 -1.513 0.00 0.00 +0.141 A ATOM 28 C LIG 1 -3.511 -3.321 -2.288 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -4.289 -2.997 -3.401 0.00 0.00 +0.042 A ATOM 30 C LIG 1 -4.468 -1.661 -3.750 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -5.200 -1.357 -4.829 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -3.885 -0.640 -3.012 0.00 0.00 +0.055 A BRANCH 26 34 ATOM 33 N LIG 1 -3.188 1.052 -0.425 0.00 0.00 -0.292 N ATOM 34 C LIG 1 -2.436 0.134 -1.173 0.00 0.00 +0.251 C ATOM 35 O LIG 1 -1.221 0.202 -1.346 0.00 0.00 -0.270 OA BRANCH 33 37 ATOM 36 C LIG 1 -5.496 1.900 -0.832 0.00 0.00 +0.028 C ATOM 37 C LIG 1 -4.627 0.868 -0.109 0.00 0.00 +0.070 C ATOM 38 C LIG 1 -4.906 0.877 1.397 0.00 0.00 +0.028 C ENDBRANCH 33 37 BRANCH 33 39 ATOM 39 C LIG 1 -2.507 2.252 0.115 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -1.918 3.135 -0.989 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -1.463 1.910 1.177 0.00 0.00 +0.028 C ENDBRANCH 33 39 ENDBRANCH 26 34 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 7