REMARK Name = BDB036622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.158 -0.219 2.013 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.781 -0.184 0.738 0.00 0.00 +0.078 A ATOM 3 C LIG 1 3.559 -1.226 -0.171 0.00 0.00 +0.076 A ATOM 4 C LIG 1 2.698 -2.244 0.230 0.00 0.00 +0.171 A ATOM 5 C LIG 1 2.045 -2.300 1.450 0.00 0.00 +0.068 A ATOM 6 C LIG 1 1.282 -3.496 1.361 0.00 0.00 +0.188 A ATOM 7 N LIG 1 1.505 -4.134 0.206 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 2.379 -3.338 -0.507 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 2.296 -1.269 2.376 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.817 0.907 4.095 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.484 0.838 2.838 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.613 0.927 0.437 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.795 1.454 1.295 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.942 1.446 -0.769 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.896 2.429 -0.852 0.00 0.00 -0.264 N ATOM 16 H LIG 1 6.437 2.827 -0.095 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.124 2.875 -2.099 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 5.274 2.159 -2.838 0.00 0.00 +0.068 A ATOM 19 C LIG 1 4.512 1.260 -2.064 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 5.172 2.355 -4.378 0.00 0.00 +0.040 C ATOM 21 C LIG 1 3.838 2.261 -5.070 0.00 0.00 +0.010 C ATOM 22 C LIG 1 4.869 1.187 -5.279 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 0.396 -4.082 2.258 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.037 -4.932 1.898 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -0.680 -3.232 3.222 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.750 -4.151 3.562 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 0.085 -2.611 4.283 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.383 -2.011 2.147 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.354 -0.652 2.452 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -1.896 0.277 1.556 0.00 0.00 +0.053 A ATOM 31 C LIG 1 -2.518 -0.129 0.362 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -2.560 -1.499 0.079 0.00 0.00 +0.053 A ATOM 33 C LIG 1 -2.023 -2.434 0.974 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -3.061 0.935 -0.573 0.00 0.00 +0.087 C ATOM 35 N LIG 1 -4.039 1.873 0.036 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 -5.168 1.206 0.692 0.00 0.00 +0.105 C ATOM 37 C LIG 1 -4.503 2.668 -1.115 0.00 0.00 +0.088 C ATOM 38 C LIG 1 -4.598 1.692 -2.292 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -4.170 2.325 -3.608 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -3.723 0.500 -1.887 0.00 0.00 +0.028 C ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -0.738 -0.173 3.574 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -1.694 0.279 4.536 0.00 0.00 +0.277 C ENDBRANCH 29 41 BRANCH 33 43 ATOM 43 O LIG 1 -2.050 -3.768 0.652 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -3.386 -4.268 0.553 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10