REMARK Name = BDB034351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.210 1.878 1.103 0.00 0.00 +0.038 A ATOM 2 C LIG 1 2.457 1.542 0.509 0.00 0.00 +0.021 A ATOM 3 C LIG 1 3.505 2.481 0.635 0.00 0.00 +0.073 A ATOM 4 C LIG 1 4.743 2.188 0.077 0.00 0.00 +0.032 A ATOM 5 C LIG 1 5.002 0.992 -0.612 0.00 0.00 -0.041 A ATOM 6 C LIG 1 3.961 0.075 -0.754 0.00 0.00 +0.005 A ATOM 7 N LIG 1 3.362 3.659 1.264 0.00 0.00 -0.255 NA ATOM 8 C LIG 1 2.160 3.953 1.797 0.00 0.00 +0.113 A ATOM 9 C LIG 1 2.708 0.343 -0.200 0.00 0.00 +0.012 A ATOM 10 C LIG 1 1.068 3.114 1.735 0.00 0.00 +0.043 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 0.061 1.049 1.010 0.00 0.00 -0.343 N ATOM 12 H LIG 1 0.339 0.073 0.930 0.00 0.00 +0.146 HD BRANCH 11 13 ATOM 13 C LIG 1 -0.810 1.441 -0.104 0.00 0.00 +0.103 C BRANCH 13 14 ATOM 14 C LIG 1 -2.070 0.572 -0.121 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C LIG 1 -2.983 0.860 1.076 0.00 0.00 +0.083 C BRANCH 15 16 ATOM 16 N LIG 1 -4.199 0.043 1.082 0.00 0.00 -0.312 NA ATOM 17 H LIG 1 -3.971 -0.924 0.852 0.00 0.00 +0.122 HD BRANCH 16 18 ATOM 18 C LIG 1 -5.209 0.520 0.139 0.00 0.00 +0.120 C BRANCH 18 20 ATOM 19 C LIG 1 -6.645 -1.407 -0.736 0.00 0.00 +0.125 A ATOM 20 C LIG 1 -6.438 -0.361 0.188 0.00 0.00 +0.011 A ATOM 21 C LIG 1 -7.380 -0.151 1.212 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -8.511 -0.950 1.294 0.00 0.00 +0.124 A ATOM 23 F LIG 1 -9.404 -0.737 2.269 0.00 0.00 -0.205 F ATOM 24 C LIG 1 -8.729 -1.969 0.378 0.00 0.00 +0.042 A ATOM 25 C LIG 1 -7.796 -2.201 -0.635 0.00 0.00 +0.049 A BRANCH 19 27 ATOM 26 C LIG 1 -5.845 -2.617 -2.632 0.00 0.00 +0.277 C ATOM 27 O LIG 1 -5.670 -1.571 -1.685 0.00 0.00 -0.495 OA ENDBRANCH 19 27 ENDBRANCH 18 20 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 5 28 ATOM 28 C LIG 1 6.370 0.738 -1.211 0.00 0.00 +0.073 C BRANCH 28 29 ATOM 29 C LIG 1 7.070 -0.502 -0.688 0.00 0.00 -0.006 A ATOM 30 C LIG 1 7.113 -1.699 -1.432 0.00 0.00 +0.046 A ATOM 31 CL LIG 1 6.402 -1.843 -3.004 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 7.745 -2.844 -0.930 0.00 0.00 +0.020 A ATOM 33 C LIG 1 8.349 -2.823 0.322 0.00 0.00 +0.003 A ATOM 34 C LIG 1 8.325 -1.653 1.073 0.00 0.00 +0.020 A ATOM 35 C LIG 1 7.694 -0.505 0.576 0.00 0.00 +0.046 A ATOM 36 CL LIG 1 7.746 0.899 1.585 0.00 0.00 -0.083 Cl ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 10