REMARK Name = BDB041733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.845 -1.691 0.499 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.652 -2.427 0.475 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.386 -1.884 0.375 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.514 -2.945 0.675 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -1.175 -4.077 0.926 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.182 -0.455 0.024 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.358 0.378 0.566 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.444 -3.808 0.501 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.754 -0.287 0.404 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.767 0.425 0.365 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.169 -0.014 0.569 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.167 0.394 -0.335 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.424 0.841 0.107 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.664 0.905 1.486 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.690 0.496 2.396 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.453 0.040 1.944 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.441 1.308 -0.908 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 4.805 1.027 -0.523 0.00 0.00 -0.307 N ATOM 19 H LIG 1 5.229 1.662 0.144 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 5.420 -0.158 -0.831 0.00 0.00 +0.241 C ATOM 21 O LIG 1 4.891 -1.008 -1.541 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 6.773 -0.318 -0.248 0.00 0.00 +0.025 C ATOM 23 C LIG 1 7.808 -1.403 -0.446 0.00 0.00 +0.046 C ATOM 24 C LIG 1 8.674 -0.617 0.561 0.00 0.00 +0.047 C ATOM 25 C LIG 1 7.519 0.347 0.648 0.00 0.00 +0.045 C BRANCH 25 26 ATOM 26 C LIG 1 7.256 1.563 1.427 0.00 0.00 +0.335 C ATOM 27 O LIG 1 6.251 2.263 1.415 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 O LIG 1 8.360 1.783 2.189 0.00 0.00 -0.465 OA ATOM 29 C LIG 1 8.268 2.930 3.035 0.00 0.00 +0.280 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 30 ATOM 30 C LIG 1 -3.228 -4.874 -0.021 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -4.139 -4.652 -1.062 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -4.866 -5.721 -1.595 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -4.671 -7.012 -1.108 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.740 -7.243 -0.095 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -3.010 -6.180 0.441 0.00 0.00 +0.028 A ENDBRANCH 8 30 BRANCH 7 36 ATOM 36 N LIG 1 -2.397 1.776 0.106 0.00 0.00 -0.299 N ATOM 37 H LIG 1 -2.874 2.420 0.725 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -2.442 2.092 -1.235 0.00 0.00 +0.245 C ATOM 39 O LIG 1 -2.351 1.270 -2.138 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -2.651 3.529 -1.556 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -3.337 3.861 -2.730 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -3.533 5.206 -3.087 0.00 0.00 +0.056 A ATOM 43 C LIG 1 -3.033 6.209 -2.242 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -2.334 5.879 -1.079 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -2.138 4.541 -0.736 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 -4.292 5.559 -4.344 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -3.995 6.801 -4.817 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.640 5.544 -4.157 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -4.046 4.704 -5.375 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 7 36 BRANCH 1 51 ATOM 50 C LIG 1 -5.414 -2.036 2.381 0.00 0.00 +0.025 C ATOM 51 C LIG 1 -5.153 -2.221 0.890 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 11