REMARK Name = BDB042845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.043 -2.183 0.761 0.00 0.00 +0.350 C ATOM 2 C LIG 1 -2.058 -1.623 -0.322 0.00 0.00 +0.242 C ATOM 3 N LIG 1 -2.406 -2.229 -1.621 0.00 0.00 -0.246 NA ATOM 4 C LIG 1 -2.806 -3.453 -1.532 0.00 0.00 +0.241 C ATOM 5 N LIG 1 -2.927 -4.223 -0.394 0.00 0.00 -0.139 NA ATOM 6 N LIG 1 -2.970 -3.660 0.724 0.00 0.00 -0.137 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.619 -1.808 -0.051 0.00 0.00 -0.276 NA ATOM 8 C LIG 1 0.219 -1.202 -1.104 0.00 0.00 +0.096 C ATOM 9 C LIG 1 1.561 -0.922 -0.432 0.00 0.00 +0.010 C ATOM 10 C LIG 1 2.221 0.430 -0.806 0.00 0.00 +0.094 C ATOM 11 N LIG 1 3.547 -0.255 -0.767 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.830 -1.529 -1.087 0.00 0.00 +0.094 C ATOM 13 C LIG 1 1.351 -1.212 1.052 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -0.166 -1.172 1.193 0.00 0.00 +0.087 C BRANCH 11 15 ATOM 15 C LIG 1 4.420 0.172 -1.883 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 4.669 1.724 -1.894 0.00 0.00 -0.000 C ATOM 17 C LIG 1 5.403 2.193 -3.159 0.00 0.00 +0.009 C ATOM 18 C LIG 1 5.369 2.274 -0.655 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.732 -0.675 -1.983 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 6.176 -1.555 -0.802 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 6.677 -0.838 0.454 0.00 0.00 +0.081 C BRANCH 21 22 ATOM 22 N LIG 1 8.001 -0.252 0.220 0.00 0.00 -0.315 NA ATOM 23 H LIG 1 7.944 0.483 -0.481 0.00 0.00 +0.122 HD BRANCH 22 24 ATOM 24 C LIG 1 8.665 0.216 1.441 0.00 0.00 +0.095 C BRANCH 24 25 ATOM 25 C LIG 1 8.102 1.486 2.090 0.00 0.00 +0.133 C BRANCH 25 26 ATOM 26 C LIG 1 7.011 1.200 3.030 0.00 0.00 +0.064 C ATOM 27 N LIG 1 6.147 0.978 3.772 0.00 0.00 -0.197 NA ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 28 ATOM 28 O LIG 1 -4.353 -1.627 0.489 0.00 0.00 -0.462 OA BRANCH 28 30 ATOM 29 C LIG 1 -5.505 -0.029 1.826 0.00 0.00 +0.081 A ATOM 30 C LIG 1 -5.062 -1.341 1.621 0.00 0.00 +0.136 A ATOM 31 C LIG 1 -5.423 -2.341 2.527 0.00 0.00 +0.049 A ATOM 32 C LIG 1 -6.184 -2.013 3.652 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -6.586 -0.695 3.857 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -7.316 -0.394 4.939 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -6.253 0.308 2.956 0.00 0.00 +0.055 A BRANCH 29 37 ATOM 36 N LIG 1 -6.005 1.389 -0.138 0.00 0.00 -0.295 N ATOM 37 C LIG 1 -5.123 1.041 0.892 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -4.043 1.593 1.100 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 -7.216 0.609 -0.488 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -6.949 -0.326 -1.670 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -8.441 1.490 -0.749 0.00 0.00 +0.028 C ENDBRANCH 36 39 BRANCH 36 43 ATOM 42 C LIG 1 -5.880 3.845 -0.441 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -5.578 2.473 -1.028 0.00 0.00 +0.105 C ENDBRANCH 36 43 ENDBRANCH 29 37 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 15