REMARK Name = BDB020111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.671 1.260 -0.277 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.885 -0.106 -0.054 0.00 0.00 +0.023 A ATOM 3 C LIG 1 2.058 -0.558 0.571 0.00 0.00 +0.002 A ATOM 4 C LIG 1 3.004 0.395 0.984 0.00 0.00 +0.015 A ATOM 5 C LIG 1 2.826 1.767 0.735 0.00 0.00 -0.026 A ATOM 6 C LIG 1 1.649 2.188 0.102 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.260 -1.996 0.805 0.00 0.00 +0.083 A ATOM 8 C LIG 1 3.301 -2.752 0.255 0.00 0.00 +0.083 A ATOM 9 C LIG 1 3.376 -4.114 0.596 0.00 0.00 +0.054 A ATOM 10 C LIG 1 2.422 -4.668 1.433 0.00 0.00 +0.142 A ATOM 11 F LIG 1 2.479 -5.964 1.760 0.00 0.00 -0.204 F ATOM 12 C LIG 1 1.413 -3.861 1.913 0.00 0.00 +0.149 A ATOM 13 N LIG 1 1.309 -2.546 1.614 0.00 0.00 -0.252 NA BRANCH 8 14 ATOM 14 C LIG 1 4.316 -2.155 -0.676 0.00 0.00 +0.419 C ATOM 15 F LIG 1 5.253 -1.414 -0.028 0.00 0.00 -0.166 F ATOM 16 F LIG 1 3.777 -1.356 -1.635 0.00 0.00 -0.166 F ATOM 17 F LIG 1 5.019 -3.106 -1.360 0.00 0.00 -0.166 F ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 20 ATOM 18 N LIG 1 -1.697 0.993 -0.769 0.00 0.00 -0.304 N ATOM 19 H LIG 1 -1.697 0.306 -0.028 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -0.566 1.763 -0.935 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -0.543 2.824 -1.548 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 -2.989 1.422 -1.276 0.00 0.00 +0.107 C BRANCH 22 25 ATOM 23 C LIG 1 -5.198 -1.265 0.378 0.00 0.00 +0.124 A ATOM 24 C LIG 1 -4.128 -0.651 -0.281 0.00 0.00 +0.051 A ATOM 25 C LIG 1 -4.132 0.725 -0.555 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -5.253 1.471 -0.156 0.00 0.00 +0.051 A ATOM 27 C LIG 1 -6.329 0.870 0.504 0.00 0.00 +0.124 A ATOM 28 C LIG 1 -6.298 -0.500 0.772 0.00 0.00 +0.091 A BRANCH 23 30 ATOM 29 C LIG 1 -6.104 -3.300 1.218 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -5.040 -2.611 0.574 0.00 0.00 -0.495 OA ENDBRANCH 23 30 BRANCH 27 31 ATOM 31 O LIG 1 -7.343 1.731 0.829 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 -8.473 1.182 1.492 0.00 0.00 +0.277 C ENDBRANCH 27 31 ENDBRANCH 22 25 BRANCH 22 33 ATOM 33 C LIG 1 -3.022 1.278 -2.783 0.00 0.00 +0.014 C ATOM 34 C LIG 1 -2.857 -0.051 -3.486 0.00 0.00 +0.006 C ATOM 35 C LIG 1 -4.166 0.683 -3.577 0.00 0.00 +0.006 C ENDBRANCH 22 33 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 5 36 ATOM 36 C LIG 1 3.866 2.783 1.165 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 N LIG 1 5.182 2.452 0.659 0.00 0.00 -0.313 N ATOM 38 C LIG 1 6.194 1.796 1.373 0.00 0.00 +0.204 A ATOM 39 N LIG 1 6.222 1.414 2.599 0.00 0.00 -0.268 NA ATOM 40 H LIG 1 5.356 1.677 3.066 0.00 0.00 +0.190 HD ATOM 41 N LIG 1 7.211 1.610 0.432 0.00 0.00 -0.320 N ATOM 42 C LIG 1 8.386 0.817 0.693 0.00 0.00 +0.152 C ATOM 43 C LIG 1 6.803 2.078 -0.806 0.00 0.00 +0.106 A ATOM 44 C LIG 1 5.576 2.598 -0.670 0.00 0.00 +0.107 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10