REMARK Name = BDB049859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 0.598 -0.711 0.00 0.00 +0.001 A ATOM 2 C LIG 1 1.305 1.701 0.196 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.052 2.000 0.371 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.479 3.042 1.211 0.00 0.00 +0.026 A ATOM 5 C LIG 1 0.490 3.791 1.884 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.843 3.512 1.730 0.00 0.00 +0.001 A ATOM 7 N LIG 1 -0.762 1.103 -0.405 0.00 0.00 -0.342 N ATOM 8 C LIG 1 2.261 2.473 0.892 0.00 0.00 +0.010 A ATOM 9 C LIG 1 0.103 0.279 -1.085 0.00 0.00 +0.095 A ENDROOT BRANCH 1 14 ATOM 10 O LIG 1 2.834 -4.944 -2.199 0.00 0.00 -0.262 OA ATOM 11 C LIG 1 3.002 -3.751 -2.016 0.00 0.00 +0.283 C ATOM 12 S LIG 1 1.761 -2.650 -1.458 0.00 0.00 -0.026 S ATOM 13 C LIG 1 2.823 -1.292 -1.510 0.00 0.00 +0.080 C ATOM 14 C LIG 1 2.591 -0.014 -1.180 0.00 0.00 +0.030 C ATOM 15 C LIG 1 4.169 -1.733 -1.965 0.00 0.00 +0.258 C ATOM 16 O LIG 1 5.144 -1.012 -2.101 0.00 0.00 -0.269 OA ATOM 17 N LIG 1 4.160 -3.073 -2.213 0.00 0.00 -0.243 N ATOM 18 H LIG 1 4.987 -3.549 -2.533 0.00 0.00 +0.159 HD ENDBRANCH 1 14 BRANCH 7 19 ATOM 19 C LIG 1 -2.213 1.051 -0.550 0.00 0.00 +0.157 C BRANCH 19 20 ATOM 20 C LIG 1 -2.812 -0.101 0.218 0.00 0.00 -0.028 A ATOM 21 C LIG 1 -2.896 -0.061 1.619 0.00 0.00 +0.005 A ATOM 22 C LIG 1 -3.447 -1.131 2.326 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -3.919 -2.250 1.645 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.839 -2.303 0.255 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.288 -1.235 -0.456 0.00 0.00 +0.005 A ENDBRANCH 19 20 ENDBRANCH 7 19 TORSDOF 3