REMARK Name = BDB050653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.146 -0.016 -2.458 0.00 0.00 +0.254 C ATOM 2 N LIG 1 0.174 0.461 -2.424 0.00 0.00 -0.293 N ATOM 3 O LIG 1 -1.866 0.009 -3.452 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 0.951 0.619 -1.168 0.00 0.00 +0.091 C ATOM 5 C LIG 1 2.430 0.226 -1.299 0.00 0.00 +0.037 C ATOM 6 C LIG 1 3.153 0.404 0.048 0.00 0.00 +0.091 C ATOM 7 C LIG 1 2.966 1.843 0.546 0.00 0.00 +0.093 C ATOM 8 N LIG 1 1.550 2.202 0.694 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 1.111 1.608 1.399 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 0.833 2.049 -0.581 0.00 0.00 +0.103 C BRANCH 6 11 ATOM 11 C LIG 1 4.645 0.109 -0.091 0.00 0.00 +0.220 C ATOM 12 N LIG 1 5.337 -0.291 1.041 0.00 0.00 -0.297 N ATOM 13 C LIG 1 4.739 -0.611 2.343 0.00 0.00 +0.136 C ATOM 14 C LIG 1 5.798 -0.644 3.450 0.00 0.00 +0.179 C ATOM 15 O LIG 1 6.839 -1.597 3.207 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 7.147 -1.786 1.818 0.00 0.00 +0.179 C ATOM 17 C LIG 1 6.768 -0.598 0.928 0.00 0.00 +0.136 C ATOM 18 O LIG 1 5.214 0.263 -1.173 0.00 0.00 -0.275 OA ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 20 ATOM 19 C LIG 1 -2.447 -0.038 -0.325 0.00 0.00 +0.230 A ATOM 20 C LIG 1 -1.693 -0.677 -1.278 0.00 0.00 +0.116 A ATOM 21 C LIG 1 -1.502 -2.024 -1.096 0.00 0.00 +0.131 A ATOM 22 N LIG 1 -1.980 -2.700 -0.029 0.00 0.00 -0.239 NA ATOM 23 C LIG 1 -2.703 -1.996 0.866 0.00 0.00 +0.138 A ATOM 24 N LIG 1 -2.946 -0.673 0.757 0.00 0.00 -0.197 NA BRANCH 23 25 ATOM 25 C LIG 1 -3.274 -2.717 2.085 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -2.637 -2.131 3.357 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -4.800 -2.512 2.128 0.00 0.00 +0.019 C ATOM 28 C LIG 1 -2.989 -4.232 2.046 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 29 O LIG 1 -2.672 1.315 -0.474 0.00 0.00 -0.476 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.507 1.915 0.523 0.00 0.00 +0.233 C BRANCH 30 31 ATOM 31 C LIG 1 -4.984 1.733 0.174 0.00 0.00 +0.069 C BRANCH 31 32 ATOM 32 C LIG 1 -5.897 2.269 1.266 0.00 0.00 +0.163 C BRANCH 32 34 ATOM 33 C LIG 1 -6.504 4.219 2.442 0.00 0.00 +0.193 C ATOM 34 O LIG 1 -5.647 3.660 1.454 0.00 0.00 -0.383 OA ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 2 35 ATOM 35 C LIG 1 0.684 1.081 -3.657 0.00 0.00 +0.111 C BRANCH 35 36 ATOM 36 C LIG 1 1.474 0.114 -4.564 0.00 0.00 +0.000 C ATOM 37 C LIG 1 2.132 0.901 -5.700 0.00 0.00 +0.009 C ATOM 38 C LIG 1 0.604 -0.999 -5.147 0.00 0.00 +0.009 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 11