REMARK Name = BDB062775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.268 0.004 -1.297 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -2.588 0.144 -0.847 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -3.275 -0.893 -0.184 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -4.660 -0.702 0.295 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -5.272 0.536 0.045 0.00 0.00 -0.332 N ATOM 6 H LIG 1 -6.133 0.348 -0.483 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -5.678 1.373 1.205 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -6.881 0.792 1.995 0.00 0.00 +0.300 C ATOM 9 F LIG 1 -8.012 0.863 1.236 0.00 0.00 -0.200 F ATOM 10 F LIG 1 -7.115 1.572 3.091 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -6.689 -0.646 2.466 0.00 0.00 +0.306 C ATOM 12 O LIG 1 -6.585 -1.586 1.389 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 -5.277 -1.712 0.936 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -4.603 -3.031 1.165 0.00 0.00 +0.295 A ATOM 15 N LIG 1 -3.309 -3.180 0.684 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -2.643 -4.457 0.893 0.00 0.00 +0.152 C ATOM 17 O LIG 1 -5.205 -3.911 1.781 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 -2.627 -2.123 0.013 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -1.318 -2.280 -0.465 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.656 -1.234 -1.117 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 -5.972 2.797 0.763 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -5.288 3.456 -0.413 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -6.755 3.125 -0.488 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 -0.662 1.073 -1.985 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -1.207 1.929 -1.940 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 2.960 0.949 -1.692 0.00 0.00 +0.220 A ATOM 27 N LIG 1 1.659 0.659 -1.514 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 0.714 1.385 -2.150 0.00 0.00 +0.147 A ATOM 29 C LIG 1 1.068 2.422 -3.001 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 -0.078 3.397 -3.834 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 2.412 2.652 -3.142 0.00 0.00 +0.137 A ATOM 32 N LIG 1 3.361 1.938 -2.507 0.00 0.00 -0.221 NA BRANCH 26 36 ATOM 33 C LIG 1 4.452 -1.052 1.874 0.00 0.00 +0.009 C ATOM 34 C LIG 1 4.473 -1.701 0.488 0.00 0.00 +0.005 C ATOM 35 C LIG 1 3.439 -1.050 -0.445 0.00 0.00 +0.111 C ATOM 36 N LIG 1 3.923 0.224 -0.985 0.00 0.00 -0.298 N ATOM 37 C LIG 1 5.239 0.182 -1.635 0.00 0.00 +0.126 C ATOM 38 C LIG 1 6.346 -0.348 -0.670 0.00 0.00 +0.074 C ATOM 39 C LIG 1 5.871 -1.726 -0.155 0.00 0.00 +0.025 C BRANCH 38 40 ATOM 40 N LIG 1 6.741 0.533 0.465 0.00 0.00 -0.304 NA ATOM 41 C LIG 1 8.055 0.170 1.004 0.00 0.00 +0.104 C ATOM 42 C LIG 1 6.729 1.958 0.136 0.00 0.00 +0.104 C ENDBRANCH 38 40 ENDBRANCH 26 36 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 5