REMARK Name = BDB030169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.113 -0.639 0.242 0.00 0.00 +0.262 C ATOM 2 N LIG 1 -1.287 -0.164 0.799 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -1.342 0.793 1.159 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -0.110 -1.612 -0.510 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.587 0.191 0.337 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.358 -0.436 0.065 0.00 0.00 +0.026 A ATOM 7 C LIG 1 1.151 0.072 0.573 0.00 0.00 +0.075 A ATOM 8 C LIG 1 1.182 1.221 1.362 0.00 0.00 +0.154 A ATOM 9 F LIG 1 0.045 1.735 1.857 0.00 0.00 -0.203 F ATOM 10 C LIG 1 2.395 1.850 1.641 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 2.434 3.267 2.621 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 3.592 1.341 1.135 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 8.293 -0.591 -1.048 0.00 0.00 +0.150 C ATOM 14 N LIG 1 6.877 -0.717 -0.819 0.00 0.00 -0.339 N ATOM 15 C LIG 1 6.073 0.183 -0.175 0.00 0.00 +0.115 A ATOM 16 C LIG 1 4.811 -0.374 -0.208 0.00 0.00 +0.089 A ATOM 17 N LIG 1 4.848 -1.587 -0.858 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 6.100 -1.765 -1.212 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -2.584 -0.687 0.160 0.00 0.00 -0.108 NA ATOM 20 H LIG 1 -2.366 -1.465 -0.486 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 -3.446 0.505 -0.721 0.00 0.00 +0.076 S ATOM 22 O LIG 1 -3.072 1.784 -0.147 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 -3.278 0.235 -2.130 0.00 0.00 -0.152 OA BRANCH 21 24 ATOM 24 C LIG 1 -5.109 0.163 -0.279 0.00 0.00 +0.145 A ATOM 25 C LIG 1 -5.632 -1.092 -0.559 0.00 0.00 +0.150 A ATOM 26 F LIG 1 -4.884 -2.042 -1.136 0.00 0.00 -0.203 F ATOM 27 C LIG 1 -6.952 -1.391 -0.229 0.00 0.00 +0.044 A ATOM 28 C LIG 1 -7.751 -0.424 0.384 0.00 0.00 +0.048 A ATOM 29 C LIG 1 -7.215 0.832 0.659 0.00 0.00 +0.119 A ATOM 30 C LIG 1 -5.897 1.139 0.333 0.00 0.00 +0.077 A BRANCH 29 31 ATOM 31 O LIG 1 -7.959 1.805 1.256 0.00 0.00 -0.507 OA ATOM 32 H LIG 1 -8.854 1.466 1.422 0.00 0.00 +0.292 HD ENDBRANCH 29 31 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6