REMARK Name = BDB045080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.619 2.126 -2.126 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.177 1.209 -1.200 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.867 0.533 -0.260 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -3.870 0.676 -0.151 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -2.235 -0.255 0.702 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -3.125 -0.846 1.770 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -2.498 -2.070 2.425 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -1.088 -1.768 2.897 0.00 0.00 +0.080 C ATOM 9 C LIG 1 -0.229 -1.213 1.780 0.00 0.00 +0.162 C ATOM 10 O LIG 1 0.998 -1.317 1.835 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -0.895 -0.468 0.667 0.00 0.00 +0.027 C ATOM 12 C LIG 1 0.000 0.085 -0.445 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -0.777 1.041 -1.324 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.372 1.887 -2.336 0.00 0.00 +0.089 A ATOM 15 N LIG 1 -1.486 2.534 -2.811 0.00 0.00 -0.354 N ATOM 16 H LIG 1 -1.499 3.217 -3.559 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.636 -1.002 -1.268 0.00 0.00 +0.118 A ATOM 18 O LIG 1 1.850 -1.429 -0.828 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 2.262 -2.461 -1.617 0.00 0.00 +0.169 A ATOM 20 C LIG 1 1.319 -2.663 -2.608 0.00 0.00 +0.057 A ATOM 21 C LIG 1 0.269 -1.734 -2.381 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 3.729 -3.358 -1.323 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 4.510 -2.333 -0.164 0.00 0.00 +0.175 A ATOM 24 N LIG 1 3.864 -1.796 0.921 0.00 0.00 -0.332 N ATOM 25 H LIG 1 2.870 -1.862 1.113 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 4.772 -1.036 1.615 0.00 0.00 +0.070 A ATOM 27 C LIG 1 5.957 -1.202 0.907 0.00 0.00 +0.131 A ATOM 28 C LIG 1 7.112 -0.535 1.347 0.00 0.00 +0.144 A ATOM 29 C LIG 1 7.047 0.288 2.470 0.00 0.00 +0.048 A ATOM 30 C LIG 1 5.838 0.436 3.161 0.00 0.00 +0.006 A ATOM 31 C LIG 1 4.671 -0.229 2.752 0.00 0.00 +0.028 A ATOM 32 N LIG 1 5.791 -2.031 -0.177 0.00 0.00 -0.218 NA BRANCH 28 33 ATOM 33 O LIG 1 8.301 -0.666 0.671 0.00 0.00 -0.505 OA ATOM 34 H LIG 1 8.095 -1.283 -0.061 0.00 0.00 +0.292 HD ENDBRANCH 28 33 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 35 ATOM 35 C LIG 1 -3.918 2.663 -2.432 0.00 0.00 +0.357 C ATOM 36 O LIG 1 -4.114 3.559 -3.243 0.00 0.00 -0.243 OA BRANCH 35 37 ATOM 37 O LIG 1 -4.884 2.038 -1.701 0.00 0.00 -0.460 OA BRANCH 37 39 ATOM 38 C LIG 1 -6.592 3.559 -0.934 0.00 0.00 +0.048 C ATOM 39 C LIG 1 -6.227 2.483 -1.939 0.00 0.00 +0.229 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 7