REMARK Name = BDB037417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.830 -1.967 -0.672 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.532 -0.890 -0.113 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -0.939 0.236 0.425 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -1.982 1.181 0.571 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.145 0.657 0.191 0.00 0.00 -0.149 NA ATOM 6 C LIG 1 0.524 0.317 0.683 0.00 0.00 +0.085 C ATOM 7 C LIG 1 1.125 -1.107 0.683 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.900 -0.665 -0.015 0.00 0.00 -0.216 N ATOM 9 C LIG 1 0.564 -1.989 -0.462 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.322 -2.730 -1.098 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.113 1.283 -0.340 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.950 1.137 -1.729 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.536 2.043 -2.616 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.295 3.096 -2.124 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.858 3.961 -2.977 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.483 3.260 -0.759 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.898 2.356 0.129 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.982 -1.584 0.069 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.776 -2.910 0.475 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.860 -3.784 0.585 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.151 -3.337 0.310 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.367 -2.012 -0.064 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.288 -1.133 -0.175 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 N LIG 1 -1.798 2.469 1.025 0.00 0.00 -0.265 N ATOM 25 H LIG 1 -0.860 2.720 1.307 0.00 0.00 +0.157 HD ATOM 26 C LIG 1 -2.686 3.480 1.228 0.00 0.00 +0.242 C ATOM 27 O LIG 1 -2.293 4.516 1.768 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.100 3.353 0.806 0.00 0.00 +0.072 C ATOM 29 C LIG 1 -5.032 4.158 1.342 0.00 0.00 +0.089 C BRANCH 29 30 ATOM 30 C LIG 1 -6.471 4.143 0.986 0.00 0.00 +0.411 C ATOM 31 F LIG 1 -6.774 3.210 0.048 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -7.243 3.879 2.068 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -6.871 5.341 0.496 0.00 0.00 -0.166 F ENDBRANCH 29 30 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 7 34 ATOM 34 N LIG 1 2.588 -1.137 0.630 0.00 0.00 -0.299 N ATOM 35 H LIG 1 2.992 -1.759 -0.065 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 3.357 -0.640 1.654 0.00 0.00 +0.245 C ATOM 37 O LIG 1 2.873 -0.112 2.648 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 4.831 -0.786 1.512 0.00 0.00 +0.037 A ATOM 39 C LIG 1 5.453 -0.836 0.257 0.00 0.00 +0.025 A ATOM 40 C LIG 1 6.850 -0.967 0.159 0.00 0.00 +0.056 A ATOM 41 C LIG 1 7.612 -1.025 1.336 0.00 0.00 +0.012 A ATOM 42 C LIG 1 6.995 -0.960 2.586 0.00 0.00 +0.001 A ATOM 43 C LIG 1 5.609 -0.836 2.674 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 7.523 -0.997 -1.192 0.00 0.00 +0.417 C ATOM 45 F LIG 1 8.677 -1.721 -1.198 0.00 0.00 -0.166 F ATOM 46 F LIG 1 6.738 -1.541 -2.163 0.00 0.00 -0.166 F ATOM 47 F LIG 1 7.856 0.247 -1.631 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -1.140 -2.135 -3.131 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -1.345 -2.793 -1.772 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 9