REMARK Name = BDB041674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.826 -0.456 -1.451 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.460 -0.010 -0.123 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.532 -1.040 0.339 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.582 -0.639 0.854 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.216 -2.416 0.242 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.087 -2.763 -0.524 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.444 -3.991 -0.715 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.165 -3.789 -1.143 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.163 -2.533 -1.590 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.346 -1.853 -1.259 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.348 1.718 -1.694 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.291 0.964 -1.159 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.667 0.360 -1.991 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.524 0.507 -3.383 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.536 1.234 -3.924 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.468 1.835 -3.083 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.363 2.368 -0.791 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.793 1.960 -0.752 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.508 1.505 -0.622 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.342 0.569 -0.280 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.092 3.116 -1.026 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.703 -0.332 -0.854 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.851 0.946 -0.456 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 7.055 1.525 0.256 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.982 0.520 0.818 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 9.130 1.188 1.475 0.00 0.00 +0.086 C ATOM 27 C LIG 1 8.404 1.092 2.824 0.00 0.00 +0.031 C ATOM 28 C LIG 1 7.513 0.045 2.142 0.00 0.00 +0.086 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 29 ATOM 29 C LIG 1 -1.934 -5.322 -0.675 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -3.255 -5.609 -1.030 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -3.712 -6.928 -1.017 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -2.845 -7.965 -0.671 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -1.515 -7.687 -0.359 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.053 -6.370 -0.374 0.00 0.00 +0.028 A ENDBRANCH 7 29 BRANCH 2 35 ATOM 35 N LIG 1 -3.096 1.312 -0.213 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -4.096 1.299 -0.384 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -2.607 2.382 0.505 0.00 0.00 +0.245 C ATOM 38 O LIG 1 -1.560 2.350 1.143 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -3.441 3.615 0.505 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -3.325 4.500 1.587 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -4.083 5.681 1.632 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -4.946 5.972 0.564 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -5.055 5.101 -0.521 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -4.302 3.925 -0.554 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 -3.936 6.633 2.793 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -4.996 7.479 2.931 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.815 5.996 3.990 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.838 7.428 2.677 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 2 35 BRANCH 5 49 ATOM 49 C LIG 1 -3.951 -3.306 1.144 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -5.403 -3.542 0.739 0.00 0.00 +0.025 C ENDBRANCH 5 49 TORSDOF 11