REMARK Name = BDB037645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.136 -2.996 -0.376 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.716 -1.883 -0.492 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.734 -0.833 0.405 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.190 0.269 -0.365 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.679 -0.156 -1.548 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -0.089 -1.042 1.731 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.306 -1.630 1.463 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.616 -1.513 -1.483 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.153 -2.939 0.621 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.985 -3.845 0.739 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -0.994 1.704 -0.112 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.107 2.526 -0.184 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.480 2.143 -0.360 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.297 3.387 -0.564 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -3.340 4.550 -0.576 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.531 2.522 0.646 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -1.969 3.991 -0.115 0.00 0.00 +0.180 C ATOM 18 O LIG 1 0.137 2.147 0.091 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -1.653 4.476 1.243 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -1.438 4.908 2.299 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 6 21 ATOM 21 C LIG 1 -0.299 0.160 2.626 0.00 0.00 -0.037 A ATOM 22 C LIG 1 0.760 0.940 3.116 0.00 0.00 +0.007 A ATOM 23 C LIG 1 0.523 1.989 4.010 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -0.771 2.259 4.431 0.00 0.00 +0.123 A ATOM 25 F LIG 1 -0.990 3.242 5.314 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -1.839 1.508 3.965 0.00 0.00 +0.038 A ATOM 27 C LIG 1 -1.606 0.462 3.072 0.00 0.00 +0.007 A ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 C LIG 1 -2.484 -2.288 -2.293 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -2.985 -1.747 -3.486 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -3.861 -2.492 -4.277 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.259 -3.764 -3.870 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.794 -4.290 -2.666 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -2.915 -3.550 -1.871 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 2.209 -0.726 0.735 0.00 0.00 -0.299 N ATOM 35 H LIG 1 1.816 -0.135 0.013 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 3.554 -0.660 1.018 0.00 0.00 +0.245 C ATOM 37 O LIG 1 4.069 -1.247 1.962 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 4.381 0.226 0.150 0.00 0.00 +0.037 A ATOM 39 C LIG 1 5.572 0.744 0.679 0.00 0.00 +0.025 A ATOM 40 C LIG 1 6.398 1.581 -0.090 0.00 0.00 +0.056 A ATOM 41 C LIG 1 6.008 1.897 -1.400 0.00 0.00 +0.012 A ATOM 42 C LIG 1 4.832 1.370 -1.937 0.00 0.00 +0.001 A ATOM 43 C LIG 1 4.022 0.532 -1.168 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 7.661 2.157 0.501 0.00 0.00 +0.417 C ATOM 45 F LIG 1 7.426 3.294 1.211 0.00 0.00 -0.166 F ATOM 46 F LIG 1 8.587 2.492 -0.442 0.00 0.00 -0.166 F ATOM 47 F LIG 1 8.293 1.304 1.353 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -0.071 -5.435 -0.881 0.00 0.00 +0.025 C ATOM 49 C LIG 1 0.300 -4.046 -1.386 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 8