REMARK Name = BDB015601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.837 1.729 0.161 0.00 0.00 +0.326 A ATOM 2 N LIG 1 -1.595 0.627 0.273 0.00 0.00 -0.194 NA ATOM 3 C LIG 1 -0.998 -0.476 0.767 0.00 0.00 +0.081 A ATOM 4 C LIG 1 0.325 -0.487 1.143 0.00 0.00 +0.073 A ATOM 5 C LIG 1 0.999 0.693 0.956 0.00 0.00 +0.145 A ATOM 6 N LIG 1 0.453 1.822 0.500 0.00 0.00 -0.178 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.845 -1.684 0.908 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.111 -1.536 1.343 0.00 0.00 +0.098 A ATOM 9 N LIG 1 -3.970 -2.614 1.508 0.00 0.00 -0.318 N ATOM 10 C LIG 1 -5.315 -2.356 1.996 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -3.584 -3.922 1.233 0.00 0.00 +0.251 A ATOM 12 O LIG 1 -4.293 -4.915 1.368 0.00 0.00 -0.268 OA ATOM 13 C LIG 1 -2.194 -4.090 0.735 0.00 0.00 +0.071 A ATOM 14 C LIG 1 -1.391 -3.029 0.588 0.00 0.00 +0.017 A ENDBRANCH 3 7 BRANCH 5 15 ATOM 15 N LIG 1 2.360 0.880 1.313 0.00 0.00 -0.204 N ATOM 16 H LIG 1 2.552 1.875 1.168 0.00 0.00 +0.175 HD BRANCH 15 17 ATOM 17 S LIG 1 3.466 -0.023 0.406 0.00 0.00 +0.044 S ATOM 18 O LIG 1 3.783 0.764 -0.764 0.00 0.00 -0.155 OA ATOM 19 O LIG 1 3.008 -1.391 0.304 0.00 0.00 -0.155 OA BRANCH 17 20 ATOM 20 C LIG 1 4.873 0.006 1.508 0.00 0.00 +0.189 C BRANCH 20 21 ATOM 21 C LIG 1 6.028 -0.878 1.042 0.00 0.00 +0.033 C BRANCH 21 22 ATOM 22 C LIG 1 6.740 -0.358 -0.210 0.00 0.00 +0.115 C BRANCH 22 23 ATOM 23 C LIG 1 7.992 -1.155 -0.517 0.00 0.00 +0.390 C ATOM 24 F LIG 1 7.707 -2.458 -0.718 0.00 0.00 -0.171 F ATOM 25 F LIG 1 8.597 -0.685 -1.629 0.00 0.00 -0.171 F ATOM 26 F LIG 1 8.878 -1.073 0.499 0.00 0.00 -0.171 F ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 5 15 BRANCH 1 27 ATOM 27 O LIG 1 -1.406 2.911 -0.304 0.00 0.00 -0.422 OA BRANCH 27 30 ATOM 28 C LIG 1 -1.287 2.759 -3.144 0.00 0.00 +0.047 C ATOM 29 C LIG 1 -2.582 2.733 -2.381 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -2.602 2.780 -0.975 0.00 0.00 +0.152 A ATOM 31 C LIG 1 -3.819 2.772 -0.275 0.00 0.00 +0.094 A ATOM 32 C LIG 1 -5.021 2.673 -0.985 0.00 0.00 +0.022 A ATOM 33 C LIG 1 -5.009 2.594 -2.377 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.797 2.624 -3.070 0.00 0.00 +0.007 A BRANCH 31 35 ATOM 35 C LIG 1 -3.858 2.851 1.156 0.00 0.00 +0.103 C ATOM 36 N LIG 1 -3.906 2.900 2.315 0.00 0.00 -0.191 NA ENDBRANCH 31 35 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 10