REMARK Name = BDB040997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.755 1.378 -1.530 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.288 0.487 -0.585 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.309 -0.886 -0.738 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.279 -1.330 0.192 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.714 -0.324 0.960 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.861 -2.685 0.368 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.570 -1.540 -1.857 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -0.431 -0.611 -2.343 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.948 0.746 0.611 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.993 0.812 -2.582 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -0.706 1.445 -3.601 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.108 -2.922 -1.424 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.401 -3.158 -0.229 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.020 -4.445 0.112 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -0.255 -5.505 -0.740 0.00 0.00 +0.123 A ATOM 16 F LIG 1 0.147 -6.739 -0.410 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -0.941 -5.303 -1.929 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -1.362 -4.016 -2.273 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -2.801 1.827 1.524 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -3.774 2.026 2.515 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -3.631 3.061 3.441 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.512 3.889 3.396 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.527 3.679 2.432 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -1.664 2.646 1.502 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 0.689 -0.458 -1.400 0.00 0.00 -0.299 N ATOM 26 H LIG 1 0.486 0.014 -0.530 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.996 -0.469 -1.837 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.324 -0.747 -2.984 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 3.026 -0.081 -0.834 0.00 0.00 +0.037 A ATOM 30 C LIG 1 2.832 -0.295 0.540 0.00 0.00 +0.023 A ATOM 31 C LIG 1 3.832 0.104 1.450 0.00 0.00 +0.001 A ATOM 32 C LIG 1 3.951 0.040 2.866 0.00 0.00 +0.027 A ATOM 33 C LIG 1 5.166 0.586 3.210 0.00 0.00 +0.086 A ATOM 34 N LIG 1 5.794 0.975 2.056 0.00 0.00 -0.350 N ATOM 35 C LIG 1 7.103 1.587 1.996 0.00 0.00 +0.149 C ATOM 36 C LIG 1 5.001 0.693 0.962 0.00 0.00 +0.049 A ATOM 37 C LIG 1 5.217 0.896 -0.409 0.00 0.00 +0.027 A ATOM 38 C LIG 1 4.212 0.496 -1.296 0.00 0.00 +0.015 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 40 ATOM 39 C LIG 1 -3.550 2.689 -2.635 0.00 0.00 +0.025 C ATOM 40 C LIG 1 -2.299 2.721 -1.764 0.00 0.00 +0.112 C ENDBRANCH 1 40 TORSDOF 5