REMARK Name = BDB019454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.484 0.932 0.587 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -1.362 1.611 0.150 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -0.914 1.842 -1.232 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.032 3.084 -1.120 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.609 2.935 0.259 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.510 2.318 1.099 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.736 0.880 1.793 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.098 0.672 -1.825 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.073 -0.402 -0.982 0.00 0.00 -0.310 N ATOM 10 H LIG 1 -0.189 -0.289 -0.010 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.360 0.719 -2.963 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 0.950 -1.503 -1.305 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 2.292 -1.300 -0.651 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.567 -1.853 0.606 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.798 -1.625 1.227 0.00 0.00 +0.009 A ATOM 16 C LIG 1 4.774 -0.834 0.607 0.00 0.00 -0.010 A ATOM 17 C LIG 1 4.497 -0.277 -0.647 0.00 0.00 +0.009 A ATOM 18 C LIG 1 3.267 -0.504 -1.269 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 6.068 -0.598 1.246 0.00 0.00 +0.042 A ATOM 20 C LIG 1 7.353 -0.894 0.810 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.733 -1.580 -0.454 0.00 0.00 +0.067 C ATOM 22 N LIG 1 8.370 -0.501 1.670 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 7.853 0.077 2.729 0.00 0.00 +0.156 A ATOM 24 S LIG 1 6.147 0.188 2.774 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 1.050 4.187 0.755 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.291 4.794 0.799 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -3.396 0.283 -0.468 0.00 0.00 +0.146 C BRANCH 27 32 ATOM 28 C LIG 1 -5.172 -3.960 1.802 0.00 0.00 +0.069 C ATOM 29 C LIG 1 -4.610 -2.925 0.907 0.00 0.00 +0.081 A ATOM 30 N LIG 1 -4.195 -3.248 -0.323 0.00 0.00 -0.083 NA ATOM 31 O LIG 1 -3.733 -2.075 -0.885 0.00 0.00 -0.359 OA ATOM 32 C LIG 1 -3.868 -1.052 0.007 0.00 0.00 +0.150 A ATOM 33 C LIG 1 -4.424 -1.549 1.163 0.00 0.00 +0.071 A ENDBRANCH 27 32 BRANCH 27 34 ATOM 34 C LIG 1 -4.523 1.253 -0.900 0.00 0.00 +0.002 C ATOM 35 C LIG 1 -5.569 1.537 0.183 0.00 0.00 +0.008 C ATOM 36 C LIG 1 -5.219 0.765 -2.175 0.00 0.00 +0.008 C ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 8