REMARK Name = BDB036676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.558 4.157 -2.250 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -1.089 4.973 -1.946 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 10 ATOM 3 C LIG 1 2.974 0.543 -0.419 0.00 0.00 +0.078 A ATOM 4 C LIG 1 2.487 0.552 -1.752 0.00 0.00 +0.142 A ATOM 5 C LIG 1 1.586 1.538 -2.193 0.00 0.00 +0.062 A ATOM 6 C LIG 1 1.153 2.523 -1.285 0.00 0.00 +0.068 A ATOM 7 C LIG 1 1.670 2.494 -0.002 0.00 0.00 +0.171 A ATOM 8 O LIG 1 1.179 3.542 0.708 0.00 0.00 -0.353 OA ATOM 9 N LIG 1 0.324 4.279 -0.088 0.00 0.00 -0.061 NA ATOM 10 C LIG 1 0.284 3.647 -1.267 0.00 0.00 +0.188 A ATOM 11 C LIG 1 2.562 1.538 0.479 0.00 0.00 +0.076 A BRANCH 3 12 ATOM 12 N LIG 1 3.842 -0.512 -0.034 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.305 -0.911 -0.853 0.00 0.00 +0.154 HD BRANCH 12 18 ATOM 14 C LIG 1 4.873 -2.049 2.999 0.00 0.00 +0.064 A ATOM 15 N LIG 1 3.690 -1.542 3.368 0.00 0.00 -0.177 NA ATOM 16 N LIG 1 3.233 -0.954 2.247 0.00 0.00 -0.264 N ATOM 17 H LIG 1 2.305 -0.550 2.256 0.00 0.00 +0.190 HD ATOM 18 C LIG 1 4.101 -1.019 1.190 0.00 0.00 +0.119 A ATOM 19 C LIG 1 5.162 -1.768 1.642 0.00 0.00 +0.068 A BRANCH 14 21 ATOM 20 C LIG 1 6.602 -1.898 4.801 0.00 0.00 +0.010 C ATOM 21 C LIG 1 5.708 -2.808 3.973 0.00 0.00 +0.054 C ENDBRANCH 14 21 ENDBRANCH 12 18 ENDBRANCH 3 12 BRANCH 4 22 ATOM 22 O LIG 1 2.985 -0.452 -2.555 0.00 0.00 -0.493 OA ATOM 23 C LIG 1 2.356 -0.637 -3.819 0.00 0.00 +0.277 C ENDBRANCH 4 22 ENDBRANCH 1 10 BRANCH 1 24 ATOM 24 S LIG 1 -1.511 3.189 -3.242 0.00 0.00 +0.081 S ATOM 25 O LIG 1 -2.637 4.001 -3.662 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 -0.635 2.617 -4.243 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.154 1.927 -2.167 0.00 0.00 +0.191 A ATOM 28 C LIG 1 -2.821 2.307 -0.989 0.00 0.00 +0.151 A ATOM 29 C LIG 1 -3.295 1.315 -0.116 0.00 0.00 +0.058 A ATOM 30 C LIG 1 -3.105 -0.054 -0.378 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -2.433 -0.401 -1.560 0.00 0.00 +0.058 A ATOM 32 C LIG 1 -1.989 0.573 -2.461 0.00 0.00 +0.151 A BRANCH 30 33 ATOM 33 C LIG 1 -3.569 -1.101 0.552 0.00 0.00 +0.071 A ATOM 34 N LIG 1 -2.748 -2.174 0.676 0.00 0.00 -0.255 NA ATOM 35 C LIG 1 -3.118 -3.161 1.525 0.00 0.00 +0.114 A ATOM 36 C LIG 1 -4.294 -3.154 2.263 0.00 0.00 -0.032 A ATOM 37 C LIG 1 -4.620 -4.266 3.208 0.00 0.00 +0.045 C ATOM 38 C LIG 1 -5.125 -2.044 2.129 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -4.764 -1.011 1.264 0.00 0.00 +0.028 A ENDBRANCH 30 33 BRANCH 28 40 ATOM 40 O LIG 1 -2.982 3.648 -0.758 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -3.327 4.061 0.560 0.00 0.00 +0.277 C ENDBRANCH 28 40 BRANCH 32 42 ATOM 42 O LIG 1 -1.330 0.129 -3.574 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -2.257 -0.205 -4.609 0.00 0.00 +0.277 C ENDBRANCH 32 42 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 10