REMARK Name = BDB015453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.539 -1.887 1.310 0.00 0.00 +0.201 C ATOM 2 N LIG 1 1.631 -1.221 1.888 0.00 0.00 -0.172 N ATOM 3 C LIG 1 2.674 -2.202 2.203 0.00 0.00 +0.158 C ATOM 4 C LIG 1 1.889 -3.502 2.045 0.00 0.00 +0.166 C ATOM 5 N LIG 1 0.646 -3.178 1.297 0.00 0.00 -0.253 NA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 -2.160 0.585 -0.594 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -1.938 0.832 0.854 0.00 0.00 +0.103 C ATOM 8 C LIG 1 -1.353 -0.374 1.632 0.00 0.00 +0.123 C ATOM 9 N LIG 1 -0.463 -1.152 0.758 0.00 0.00 -0.300 N ATOM 10 C LIG 1 -1.189 -1.724 -0.396 0.00 0.00 +0.123 C ATOM 11 C LIG 1 -2.389 -0.848 -0.838 0.00 0.00 +0.103 C BRANCH 6 13 ATOM 12 C LIG 1 -2.907 2.903 -1.106 0.00 0.00 +0.020 C ATOM 13 C LIG 1 -3.233 1.415 -1.151 0.00 0.00 +0.081 C ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 S LIG 1 2.128 0.366 1.632 0.00 0.00 +0.079 S ATOM 15 O LIG 1 3.540 0.450 1.952 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 1.174 1.231 2.293 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 2.019 0.613 -0.102 0.00 0.00 +0.139 A ATOM 18 C LIG 1 1.584 1.822 -0.672 0.00 0.00 +0.161 A ATOM 19 C LIG 1 1.492 1.987 -2.121 0.00 0.00 +0.136 A ATOM 20 N LIG 1 1.058 3.224 -2.384 0.00 0.00 -0.049 NA ATOM 21 O LIG 1 0.878 3.828 -1.154 0.00 0.00 -0.242 OA ATOM 22 C LIG 1 1.837 0.965 -3.026 0.00 0.00 +0.033 A ATOM 23 C LIG 1 2.294 -0.223 -2.431 0.00 0.00 +0.004 A ATOM 24 N LIG 1 1.214 2.983 -0.114 0.00 0.00 -0.047 NA ATOM 25 C LIG 1 2.388 -0.393 -1.026 0.00 0.00 +0.031 A ENDBRANCH 14 17 ENDBRANCH 2 14 TORSDOF 4