REMARK Name = BDB040818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.430 -0.527 -1.730 0.00 0.00 +0.401 C ATOM 2 N LIG 1 0.752 -1.195 -1.630 0.00 0.00 -0.275 N ATOM 3 H LIG 1 0.774 -1.927 -0.933 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 -0.618 0.470 -2.410 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.993 -0.725 -2.284 0.00 0.00 +0.111 C ATOM 6 C LIG 1 2.864 0.205 -1.417 0.00 0.00 +0.129 C ATOM 7 N LIG 1 3.598 -0.970 -1.020 0.00 0.00 -0.326 N ATOM 8 C LIG 1 3.179 -1.703 -2.186 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 4.866 -1.011 -0.407 0.00 0.00 +0.035 A ATOM 10 C LIG 1 5.340 0.069 0.346 0.00 0.00 +0.062 A ATOM 11 C LIG 1 6.595 0.015 0.953 0.00 0.00 +0.132 A ATOM 12 F LIG 1 7.008 1.075 1.664 0.00 0.00 -0.205 F ATOM 13 C LIG 1 7.416 -1.108 0.845 0.00 0.00 +0.035 A ATOM 14 C LIG 1 6.929 -2.185 0.107 0.00 0.00 +0.132 A ATOM 15 F LIG 1 7.665 -3.299 -0.014 0.00 0.00 -0.205 F ATOM 16 C LIG 1 5.677 -2.147 -0.509 0.00 0.00 +0.062 A BRANCH 13 17 ATOM 17 C LIG 1 8.781 -1.169 1.493 0.00 0.00 +0.111 C ATOM 18 C LIG 1 9.705 -0.054 1.007 0.00 0.00 +0.227 C ATOM 19 O LIG 1 9.686 0.391 -0.139 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 10.652 0.388 1.901 0.00 0.00 -0.256 N ATOM 21 H LIG 1 11.283 1.099 1.556 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 10.954 -0.132 3.134 0.00 0.00 +0.219 C ATOM 23 O LIG 1 11.940 0.249 3.759 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 10.067 -1.246 3.632 0.00 0.00 +0.097 C ATOM 25 C LIG 1 8.677 -1.156 3.022 0.00 0.00 +0.027 C ENDBRANCH 13 17 ENDBRANCH 7 9 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 O LIG 1 -1.355 -1.137 -0.951 0.00 0.00 -0.444 OA BRANCH 26 29 ATOM 27 C LIG 1 -4.455 0.106 -0.965 0.00 0.00 +0.058 C ATOM 28 C LIG 1 -3.125 0.837 -0.583 0.00 0.00 +0.064 C ATOM 29 C LIG 1 -2.648 -0.581 -0.997 0.00 0.00 +0.118 C ATOM 30 C LIG 1 -3.616 -0.465 -2.189 0.00 0.00 +0.064 C ATOM 31 C LIG 1 -3.873 -1.123 -0.199 0.00 0.00 +0.064 C BRANCH 27 33 ATOM 32 N LIG 1 -6.612 0.897 0.053 0.00 0.00 -0.274 N ATOM 33 C LIG 1 -5.853 0.624 -1.107 0.00 0.00 +0.226 C ATOM 34 O LIG 1 -6.301 0.746 -2.259 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -6.068 0.650 1.384 0.00 0.00 +0.138 C BRANCH 32 40 ATOM 36 C LIG 1 -12.121 2.663 -0.174 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -10.701 2.184 -0.132 0.00 0.00 -0.050 A ATOM 38 C LIG 1 -9.813 2.490 -1.164 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -8.479 2.063 -1.110 0.00 0.00 +0.024 A ATOM 40 C LIG 1 -7.989 1.327 -0.023 0.00 0.00 +0.036 A ATOM 41 C LIG 1 -8.890 1.044 1.018 0.00 0.00 +0.024 A ATOM 42 C LIG 1 -10.226 1.467 0.967 0.00 0.00 +0.005 A ENDBRANCH 32 40 ENDBRANCH 27 33 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7