REMARK Name = BDB036549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.073 -0.403 -1.785 0.00 0.00 +0.142 A ATOM 2 C LIG 1 0.822 0.104 -0.807 0.00 0.00 +0.078 A ATOM 3 C LIG 1 0.444 1.206 -0.026 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.820 1.744 -0.258 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -1.729 1.267 -1.186 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -2.851 2.126 -1.021 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -2.614 3.068 -0.101 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -1.346 2.817 0.384 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -1.340 0.175 -1.985 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -0.491 -2.109 -3.407 0.00 0.00 +0.277 C ATOM 11 O LIG 1 0.413 -1.468 -2.513 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 2.062 -0.565 -0.632 0.00 0.00 -0.297 N ATOM 13 H LIG 1 2.317 -1.062 -1.488 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 2.925 -0.547 0.407 0.00 0.00 +0.119 A ATOM 15 N LIG 1 2.558 -0.320 1.704 0.00 0.00 -0.264 N ATOM 16 H LIG 1 1.625 -0.151 2.058 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 3.574 -0.380 2.583 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 4.636 -0.685 1.821 0.00 0.00 +0.069 A ATOM 19 C LIG 1 4.268 -0.835 0.459 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 5.984 -0.871 2.437 0.00 0.00 +0.092 C BRANCH 20 21 ATOM 21 C LIG 1 6.837 0.288 1.974 0.00 0.00 -0.042 A ATOM 22 C LIG 1 6.667 1.567 2.529 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.457 2.636 2.104 0.00 0.00 +0.000 A ATOM 24 C LIG 1 8.427 2.440 1.123 0.00 0.00 +0.000 A ATOM 25 C LIG 1 8.607 1.176 0.565 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.818 0.105 0.987 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 27 ATOM 27 N LIG 1 -4.093 2.136 -1.647 0.00 0.00 -0.196 N ATOM 28 H LIG 1 -4.726 2.849 -1.288 0.00 0.00 +0.175 HD BRANCH 27 29 ATOM 29 S LIG 1 -4.944 0.762 -2.091 0.00 0.00 +0.081 S ATOM 30 O LIG 1 -6.339 1.145 -2.185 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 -4.278 0.210 -3.252 0.00 0.00 -0.150 OA BRANCH 29 32 ATOM 32 C LIG 1 -4.803 -0.340 -0.703 0.00 0.00 +0.191 A ATOM 33 C LIG 1 -4.377 -1.663 -0.871 0.00 0.00 +0.150 A ATOM 34 C LIG 1 -4.211 -2.494 0.239 0.00 0.00 +0.048 A ATOM 35 C LIG 1 -4.519 -2.027 1.512 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -4.985 -0.722 1.682 0.00 0.00 +0.048 A ATOM 37 C LIG 1 -5.128 0.135 0.583 0.00 0.00 +0.150 A BRANCH 33 38 ATOM 38 O LIG 1 -4.036 -2.192 -2.085 0.00 0.00 -0.493 OA ATOM 39 C LIG 1 -5.157 -2.852 -2.679 0.00 0.00 +0.277 C ENDBRANCH 33 38 BRANCH 37 40 ATOM 40 O LIG 1 -5.579 1.424 0.685 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -5.728 1.980 1.987 0.00 0.00 +0.277 C ENDBRANCH 37 40 ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 6 27 TORSDOF 10