REMARK Name = BDB029484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.035 -0.185 0.511 0.00 0.00 -0.309 N ATOM 2 C LIG 1 -1.019 0.793 0.242 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -2.329 -0.022 0.211 0.00 0.00 +0.065 C ATOM 4 C LIG 1 -2.799 -0.283 -1.219 0.00 0.00 +0.227 C ATOM 5 O LIG 1 -2.091 -0.159 -2.214 0.00 0.00 -0.275 OA ATOM 6 N LIG 1 -4.095 -0.724 -1.353 0.00 0.00 -0.256 N ATOM 7 H LIG 1 -4.386 -0.891 -2.308 0.00 0.00 +0.157 HD ATOM 8 C LIG 1 -5.127 -0.487 -0.482 0.00 0.00 +0.219 C ATOM 9 O LIG 1 -6.295 -0.606 -0.838 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -4.746 -0.108 0.927 0.00 0.00 +0.097 C ATOM 11 C LIG 1 -3.459 0.703 0.951 0.00 0.00 +0.027 C ATOM 12 C LIG 1 -1.939 -1.357 0.871 0.00 0.00 +0.036 C ATOM 13 C LIG 1 -0.475 -1.540 0.478 0.00 0.00 +0.108 C ENDROOT BRANCH 1 16 ATOM 14 C LIG 1 3.736 0.217 -0.184 0.00 0.00 +0.117 A ATOM 15 S LIG 1 2.610 -1.018 0.178 0.00 0.00 -0.046 S ATOM 16 C LIG 1 1.326 0.142 0.237 0.00 0.00 +0.161 A ATOM 17 N LIG 1 1.721 1.379 0.018 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 3.078 1.426 -0.227 0.00 0.00 +0.135 A BRANCH 14 19 ATOM 19 C LIG 1 5.128 -0.093 -0.387 0.00 0.00 +0.347 C ATOM 20 O LIG 1 5.645 -1.202 -0.328 0.00 0.00 -0.244 OA BRANCH 19 22 ATOM 21 C LIG 1 7.215 0.855 -0.884 0.00 0.00 +0.280 C ATOM 22 O LIG 1 5.819 1.055 -0.663 0.00 0.00 -0.464 OA ENDBRANCH 19 22 ENDBRANCH 14 19 ENDBRANCH 1 16 TORSDOF 3