REMARK Name = BDB030720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.978 -1.523 -0.366 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.626 -0.225 0.082 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.300 0.099 0.379 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.296 -0.866 0.227 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.635 -2.151 -0.222 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -1.964 -2.473 -0.515 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.472 -5.737 -1.952 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.506 -4.335 -1.541 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.005 -4.180 -0.161 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.002 -2.710 0.313 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.337 -1.784 -0.630 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.686 -2.010 -2.050 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.702 -3.500 -2.457 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 1.058 -0.560 0.521 0.00 0.00 -0.219 N ATOM 15 N LIG 1 2.042 -1.490 0.401 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.193 -0.936 0.753 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.951 0.372 1.086 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.605 0.627 0.942 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 3.986 1.293 1.533 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.240 0.720 1.601 0.00 0.00 -0.310 N ATOM 21 H LIG 1 5.272 -0.291 1.511 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 3.755 2.459 1.833 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.356 1.416 2.204 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.699 0.806 1.814 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 8.011 1.011 0.325 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 9.352 0.515 -0.023 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.809 1.112 -1.298 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.947 0.296 -1.931 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.536 -1.025 -2.312 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.454 -1.526 -1.517 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.437 -0.962 -0.086 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -3.704 0.680 0.199 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.575 0.247 -0.099 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -3.678 2.005 0.568 0.00 0.00 +0.248 C ATOM 35 O LIG 1 -2.682 2.666 0.837 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.008 2.682 0.609 0.00 0.00 +0.038 A ATOM 37 C LIG 1 -5.058 4.061 0.358 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -6.277 4.755 0.382 0.00 0.00 +0.056 A ATOM 39 C LIG 1 -7.452 4.048 0.687 0.00 0.00 +0.024 A ATOM 40 C LIG 1 -7.421 2.669 0.963 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -6.190 1.993 0.917 0.00 0.00 +0.025 A BRANCH 38 42 ATOM 42 C LIG 1 -6.314 6.244 0.122 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -5.376 6.651 -0.777 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -7.512 6.664 -0.376 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -6.101 6.971 1.252 0.00 0.00 -0.166 F ENDBRANCH 38 42 BRANCH 40 46 ATOM 46 C LIG 1 -8.698 1.923 1.278 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -9.364 1.552 0.151 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -8.488 0.777 1.985 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -9.575 2.661 2.011 0.00 0.00 -0.166 F ENDBRANCH 40 46 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 11