REMARK Name = BDB037485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.499 -2.369 -0.977 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.713 -1.771 -0.591 0.00 0.00 +0.136 A ATOM 3 C LIG 1 0.858 -0.447 -0.225 0.00 0.00 +0.035 A ATOM 4 C LIG 1 2.256 -0.180 -0.282 0.00 0.00 +0.153 A ATOM 5 N LIG 1 2.918 -1.307 -0.600 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -0.308 0.450 -0.012 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -1.448 0.003 -0.946 0.00 0.00 +0.172 C ATOM 8 N LIG 1 1.996 -2.300 -0.480 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -1.633 -1.535 -1.054 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.761 -1.981 -1.304 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.606 0.410 1.486 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.124 -0.718 2.150 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.393 -0.680 3.521 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.150 0.482 4.241 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.413 0.513 5.553 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.646 1.611 3.615 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.376 1.575 2.245 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 2.441 -3.605 -0.145 0.00 0.00 +0.067 A ATOM 19 C LIG 1 3.720 -4.024 -0.535 0.00 0.00 +0.028 A ATOM 20 C LIG 1 4.176 -5.296 -0.185 0.00 0.00 +0.002 A ATOM 21 C LIG 1 3.370 -6.142 0.575 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.115 -5.711 1.005 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.655 -4.440 0.655 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -2.749 0.607 -0.640 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.539 -0.031 -0.653 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.970 1.953 -0.808 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.096 2.735 -1.164 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.358 2.430 -0.565 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.217 1.779 0.332 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.521 2.260 0.546 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.947 3.404 -0.148 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.088 4.061 -1.029 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -4.795 3.578 -1.233 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -7.435 1.546 1.513 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -6.905 1.460 2.764 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -7.694 0.266 1.127 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.649 2.145 1.661 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 4 38 ATOM 38 C LIG 1 2.934 1.116 -0.046 0.00 0.00 +0.268 C ATOM 39 N LIG 1 4.252 1.306 -0.476 0.00 0.00 -0.272 N ATOM 40 O LIG 1 2.345 2.024 0.541 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 4.909 2.556 -0.082 0.00 0.00 +0.229 C BRANCH 41 42 ATOM 42 C LIG 1 4.607 3.687 -1.061 0.00 0.00 +0.324 C ATOM 43 O LIG 1 4.261 3.526 -2.226 0.00 0.00 -0.249 OA BRANCH 42 44 ATOM 44 O LIG 1 4.848 4.892 -0.473 0.00 0.00 -0.467 OA ATOM 45 C LIG 1 4.591 6.014 -1.319 0.00 0.00 +0.280 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 39 41 BRANCH 39 46 ATOM 46 C LIG 1 4.910 0.509 -1.518 0.00 0.00 +0.227 C BRANCH 46 47 ATOM 47 C LIG 1 5.863 -0.474 -0.968 0.00 0.00 +0.082 C ATOM 48 N LIG 1 6.652 -1.223 -0.560 0.00 0.00 -0.195 NA ENDBRANCH 46 47 ENDBRANCH 39 46 ENDBRANCH 4 38 BRANCH 1 50 ATOM 49 C LIG 1 -1.517 -4.654 -0.729 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -0.638 -3.713 -1.546 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 12