REMARK Name = BDB037101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.562 1.070 -1.357 0.00 0.00 -0.181 N ATOM 2 H LIG 1 -0.962 1.765 -1.988 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 0.690 1.466 -0.859 0.00 0.00 +0.263 C ATOM 4 O LIG 1 1.148 2.558 -1.167 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.473 0.515 -0.033 0.00 0.00 +0.041 A ATOM 6 C LIG 1 2.332 1.040 0.937 0.00 0.00 +0.051 A ATOM 7 C LIG 1 3.083 0.178 1.729 0.00 0.00 +0.129 A ATOM 8 F LIG 1 3.901 0.699 2.654 0.00 0.00 -0.205 F ATOM 9 C LIG 1 3.004 -1.208 1.577 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.159 -1.728 0.586 0.00 0.00 +0.009 A ATOM 11 C LIG 1 1.398 -0.872 -0.216 0.00 0.00 +0.013 A BRANCH 9 12 ATOM 12 C LIG 1 3.837 -2.115 2.439 0.00 0.00 +0.181 C BRANCH 12 13 ATOM 13 N LIG 1 5.045 -2.540 1.746 0.00 0.00 -0.267 N ATOM 14 N LIG 1 5.103 -3.765 1.175 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 6.336 -3.815 0.664 0.00 0.00 +0.134 A ATOM 16 C LIG 1 7.068 -2.638 0.908 0.00 0.00 +0.041 A ATOM 17 C LIG 1 6.209 -1.832 1.618 0.00 0.00 +0.108 A ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 5 BRANCH 1 18 ATOM 18 S LIG 1 -1.742 0.324 -0.419 0.00 0.00 +0.082 S ATOM 19 O LIG 1 -1.409 0.634 0.957 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 -1.855 -1.040 -0.890 0.00 0.00 -0.150 OA BRANCH 18 22 ATOM 21 C LIG 1 -3.475 1.796 -2.027 0.00 0.00 +0.150 A ATOM 22 C LIG 1 -3.272 1.134 -0.809 0.00 0.00 +0.191 A ATOM 23 C LIG 1 -4.306 1.106 0.135 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -5.526 1.738 -0.134 0.00 0.00 +0.048 A ATOM 25 C LIG 1 -5.706 2.434 -1.326 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -4.680 2.469 -2.267 0.00 0.00 +0.048 A BRANCH 21 28 ATOM 27 C LIG 1 -2.887 1.328 -4.233 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -2.476 1.843 -2.963 0.00 0.00 -0.493 OA ENDBRANCH 21 28 BRANCH 23 29 ATOM 29 O LIG 1 -4.187 0.366 1.281 0.00 0.00 -0.493 OA ATOM 30 C LIG 1 -4.193 1.191 2.447 0.00 0.00 +0.277 C ENDBRANCH 23 29 ENDBRANCH 18 22 ENDBRANCH 1 18 TORSDOF 7