REMARK Name = BDB037648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.120 2.766 0.203 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.877 1.796 0.361 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.664 0.488 0.735 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.941 -0.032 1.069 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.889 0.901 0.869 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.683 -0.135 0.777 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.746 0.959 1.005 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.252 1.878 0.160 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.460 2.385 0.439 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.382 3.209 0.362 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.221 -1.365 1.631 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.365 -2.046 1.220 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -3.654 -3.343 1.852 0.00 0.00 +0.193 C ATOM 14 C LIG 1 -5.160 -3.698 1.759 0.00 0.00 +0.118 C ATOM 15 N LIG 1 -5.806 -3.589 0.436 0.00 0.00 -0.312 NA ATOM 16 H LIG 1 -5.932 -4.516 0.025 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 -5.045 -2.752 -0.501 0.00 0.00 +0.100 C ATOM 18 C LIG 1 -4.278 -1.593 0.162 0.00 0.00 +0.124 C ATOM 19 O LIG 1 -1.438 -1.875 2.435 0.00 0.00 -0.268 OA BRANCH 13 20 ATOM 20 C LIG 1 -2.831 -4.432 1.273 0.00 0.00 +0.086 C ATOM 21 N LIG 1 -2.198 -5.289 0.808 0.00 0.00 -0.195 NA ENDBRANCH 13 20 ENDBRANCH 4 11 BRANCH 6 22 ATOM 22 C LIG 1 0.709 -1.011 -0.468 0.00 0.00 -0.037 A ATOM 23 C LIG 1 0.707 -0.487 -1.773 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.674 -1.333 -2.885 0.00 0.00 +0.038 A ATOM 25 C LIG 1 0.628 -2.708 -2.703 0.00 0.00 +0.123 A ATOM 26 F LIG 1 0.586 -3.515 -3.771 0.00 0.00 -0.205 F ATOM 27 C LIG 1 0.618 -3.256 -1.428 0.00 0.00 +0.038 A ATOM 28 C LIG 1 0.662 -2.412 -0.317 0.00 0.00 +0.007 A ENDBRANCH 6 22 BRANCH 8 29 ATOM 29 C LIG 1 -3.005 2.629 -0.783 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -2.417 3.087 -1.971 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -3.187 3.780 -2.907 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -4.543 4.002 -2.673 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.139 3.521 -1.509 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.377 2.825 -0.569 0.00 0.00 +0.028 A ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 N LIG 1 3.143 0.528 0.880 0.00 0.00 -0.299 N ATOM 36 H LIG 1 3.714 0.576 1.713 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 3.789 0.461 -0.335 0.00 0.00 +0.245 C ATOM 38 O LIG 1 3.276 0.769 -1.402 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 5.218 0.046 -0.291 0.00 0.00 +0.037 A ATOM 40 C LIG 1 5.699 -0.842 0.680 0.00 0.00 +0.025 A ATOM 41 C LIG 1 7.054 -1.216 0.695 0.00 0.00 +0.056 A ATOM 42 C LIG 1 7.912 -0.704 -0.292 0.00 0.00 +0.012 A ATOM 43 C LIG 1 7.430 0.168 -1.269 0.00 0.00 +0.001 A ATOM 44 C LIG 1 6.086 0.540 -1.271 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 7.567 -2.189 1.729 0.00 0.00 +0.417 C ATOM 46 F LIG 1 7.437 -3.484 1.333 0.00 0.00 -0.166 F ATOM 47 F LIG 1 8.884 -2.014 2.023 0.00 0.00 -0.166 F ATOM 48 F LIG 1 6.905 -2.091 2.916 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 7 35 BRANCH 1 50 ATOM 49 C LIG 1 -0.167 4.853 1.505 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -0.127 4.210 0.123 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 8