REMARK Name = BDB047870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.916 -0.877 -0.448 0.00 0.00 -0.044 A ATOM 2 C LIG 1 3.469 -0.326 -1.660 0.00 0.00 +0.013 A ATOM 3 C LIG 1 2.343 0.522 -1.677 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.665 1.223 -2.710 0.00 0.00 +0.027 A ATOM 5 C LIG 1 0.619 1.905 -2.136 0.00 0.00 +0.087 A ATOM 6 N LIG 1 0.621 1.631 -0.789 0.00 0.00 -0.341 N ATOM 7 C LIG 1 1.682 0.799 -0.477 0.00 0.00 +0.049 A ATOM 8 C LIG 1 2.115 0.257 0.744 0.00 0.00 +0.026 A ATOM 9 C LIG 1 3.236 -0.580 0.736 0.00 0.00 +0.006 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 5.134 -1.770 -0.425 0.00 0.00 +0.078 C BRANCH 10 11 ATOM 11 C LIG 1 6.406 -1.089 0.100 0.00 0.00 +0.230 C BRANCH 11 12 ATOM 12 C LIG 1 6.878 -0.059 -0.931 0.00 0.00 +0.334 C ATOM 13 O LIG 1 7.562 -0.266 -1.921 0.00 0.00 -0.248 OA BRANCH 12 14 ATOM 14 O LIG 1 6.470 1.195 -0.642 0.00 0.00 -0.479 OA ATOM 15 H LIG 1 6.799 1.733 -1.392 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 O LIG 1 7.362 -2.132 0.333 0.00 0.00 -0.365 OA BRANCH 16 18 ATOM 17 C LIG 1 9.437 -2.863 1.254 0.00 0.00 +0.034 C ATOM 18 C LIG 1 8.529 -1.673 1.012 0.00 0.00 +0.157 C ENDBRANCH 16 18 ENDBRANCH 11 16 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 6 19 ATOM 19 C LIG 1 -0.344 2.183 0.156 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 -1.690 1.570 0.003 0.00 0.00 +0.102 A ATOM 21 C LIG 1 -2.073 0.245 -0.041 0.00 0.00 +0.127 A ATOM 22 C LIG 1 -1.374 -1.052 0.016 0.00 0.00 +0.088 C ATOM 23 O LIG 1 -3.430 0.205 -0.179 0.00 0.00 -0.440 OA ATOM 24 C LIG 1 -3.821 1.515 -0.201 0.00 0.00 +0.231 A ATOM 25 N LIG 1 -2.815 2.367 -0.094 0.00 0.00 -0.212 NA BRANCH 24 26 ATOM 26 C LIG 1 -5.248 1.805 -0.356 0.00 0.00 +0.078 A ATOM 27 C LIG 1 -6.272 0.852 -0.230 0.00 0.00 +0.133 A ATOM 28 C LIG 1 -7.612 1.208 -0.445 0.00 0.00 +0.046 A ATOM 29 C LIG 1 -7.954 2.528 -0.733 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -6.959 3.494 -0.824 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -5.621 3.134 -0.640 0.00 0.00 +0.017 A BRANCH 27 32 ATOM 32 O LIG 1 -5.981 -0.463 0.032 0.00 0.00 -0.489 OA BRANCH 32 33 ATOM 33 C LIG 1 -6.479 -0.911 1.304 0.00 0.00 +0.167 C ATOM 34 C LIG 1 -5.293 -1.121 2.240 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -7.217 -2.225 1.071 0.00 0.00 +0.051 C ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 24 26 ENDBRANCH 19 20 ENDBRANCH 6 19 TORSDOF 11