REMARK Name = BDB036617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.255 -1.700 4.487 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.767 -1.230 5.231 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.578 -0.857 3.760 0.00 0.00 +0.188 A ATOM 4 C LIG 1 1.389 -1.097 2.614 0.00 0.00 +0.068 A ATOM 5 C LIG 1 1.935 0.149 2.341 0.00 0.00 +0.171 A ATOM 6 C LIG 1 2.792 0.438 1.277 0.00 0.00 +0.076 A ATOM 7 C LIG 1 3.133 -0.628 0.436 0.00 0.00 +0.078 A ATOM 8 C LIG 1 2.599 -1.902 0.696 0.00 0.00 +0.139 A ATOM 9 O LIG 1 1.506 1.045 3.265 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 1.745 -2.165 1.771 0.00 0.00 +0.062 A ATOM 11 N LIG 1 0.675 0.414 4.167 0.00 0.00 -0.061 NA BRANCH 8 12 ATOM 12 O LIG 1 2.941 -2.954 -0.115 0.00 0.00 -0.505 OA ATOM 13 H LIG 1 3.722 -2.656 -0.620 0.00 0.00 +0.292 HD ENDBRANCH 8 12 BRANCH 7 14 ATOM 14 N LIG 1 3.925 -0.457 -0.734 0.00 0.00 -0.297 N ATOM 15 H LIG 1 3.324 -0.578 -1.554 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 4.926 0.449 -0.861 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.791 0.760 0.159 0.00 0.00 -0.264 N ATOM 18 H LIG 1 5.801 0.379 1.097 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.717 1.675 -0.178 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.449 1.922 -1.461 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.360 1.174 -1.946 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.276 2.912 -2.320 0.00 0.00 +0.040 C ATOM 23 C LIG 1 6.595 4.117 -2.917 0.00 0.00 +0.010 C ATOM 24 C LIG 1 7.560 4.291 -1.782 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 S LIG 1 -1.159 -2.953 3.832 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.227 -3.223 4.776 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.224 -4.001 3.484 0.00 0.00 -0.150 OA BRANCH 25 31 ATOM 28 C LIG 1 -3.052 -0.946 0.154 0.00 0.00 -0.030 A ATOM 29 C LIG 1 -2.356 -2.160 0.015 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -1.777 -2.810 1.117 0.00 0.00 +0.151 A ATOM 31 C LIG 1 -1.913 -2.238 2.388 0.00 0.00 +0.191 A ATOM 32 C LIG 1 -2.662 -1.064 2.547 0.00 0.00 +0.151 A ATOM 33 C LIG 1 -3.200 -0.409 1.436 0.00 0.00 +0.052 A BRANCH 28 37 ATOM 34 C LIG 1 -3.521 3.221 -2.505 0.00 0.00 +0.104 C ATOM 35 N LIG 1 -3.546 1.759 -2.529 0.00 0.00 -0.304 NA ATOM 36 C LIG 1 -3.193 1.207 -1.208 0.00 0.00 +0.098 C ATOM 37 C LIG 1 -3.629 -0.261 -1.078 0.00 0.00 +0.102 C ATOM 38 C LIG 1 -5.162 -0.321 -1.164 0.00 0.00 +0.258 C ATOM 39 F LIG 1 -5.733 -0.230 0.069 0.00 0.00 -0.205 F ATOM 40 F LIG 1 -5.525 -1.539 -1.654 0.00 0.00 -0.205 F ATOM 41 C LIG 1 -5.779 0.768 -2.029 0.00 0.00 +0.091 C ATOM 42 C LIG 1 -4.798 1.234 -3.092 0.00 0.00 +0.090 C ENDBRANCH 28 37 BRANCH 30 43 ATOM 43 O LIG 1 -1.123 -4.003 1.008 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -0.641 -4.393 -0.272 0.00 0.00 +0.277 C ENDBRANCH 30 43 BRANCH 32 45 ATOM 45 O LIG 1 -2.817 -0.492 3.784 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -4.175 -0.588 4.227 0.00 0.00 +0.277 C ENDBRANCH 32 45 ENDBRANCH 25 31 ENDBRANCH 1 25 TORSDOF 10