REMARK Name = BDB050520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.092 6.779 -0.806 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -1.873 5.963 -0.457 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -2.080 4.667 0.003 0.00 0.00 -0.297 N ATOM 4 C LIG 1 -0.866 3.958 0.453 0.00 0.00 +0.148 C ATOM 5 C LIG 1 -1.128 2.505 0.636 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -0.244 1.412 0.867 0.00 0.00 +0.152 A ATOM 7 N LIG 1 -0.924 0.255 0.863 0.00 0.00 -0.155 NA ATOM 8 N LIG 1 -2.212 0.598 0.682 0.00 0.00 -0.263 N ATOM 9 C LIG 1 -2.382 1.940 0.543 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -3.628 2.688 0.258 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -3.383 4.190 0.513 0.00 0.00 +0.114 C ATOM 12 O LIG 1 -0.749 6.446 -0.585 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 1.112 1.523 1.028 0.00 0.00 -0.283 N ATOM 14 C LIG 1 2.097 0.710 0.404 0.00 0.00 +0.039 A ATOM 15 C LIG 1 3.435 0.695 0.838 0.00 0.00 -0.025 A ATOM 16 C LIG 1 4.388 -0.100 0.176 0.00 0.00 +0.014 A ATOM 17 C LIG 1 4.038 -0.908 -0.916 0.00 0.00 -0.006 A ATOM 18 C LIG 1 2.708 -0.922 -1.359 0.00 0.00 +0.027 A ATOM 19 C LIG 1 3.895 1.553 1.986 0.00 0.00 +0.038 C ATOM 20 C LIG 1 2.724 1.997 2.842 0.00 0.00 +0.024 C ATOM 21 C LIG 1 1.767 -0.105 -0.696 0.00 0.00 +0.033 A ATOM 22 C LIG 1 1.625 2.550 1.946 0.00 0.00 +0.113 C BRANCH 17 23 ATOM 23 C LIG 1 5.077 -1.691 -1.550 0.00 0.00 +0.020 A ATOM 24 C LIG 1 5.776 -2.701 -0.925 0.00 0.00 +0.116 A ATOM 25 N LIG 1 6.654 -3.183 -1.853 0.00 0.00 -0.274 N ATOM 26 C LIG 1 7.602 -4.257 -1.674 0.00 0.00 +0.172 C ATOM 27 N LIG 1 6.583 -2.549 -3.040 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 5.613 -1.647 -2.857 0.00 0.00 +0.142 A ENDBRANCH 17 23 BRANCH 18 29 ATOM 29 C LIG 1 2.242 -1.763 -2.518 0.00 0.00 +0.372 C ATOM 30 F LIG 1 2.722 -1.324 -3.716 0.00 0.00 -0.204 F ATOM 31 F LIG 1 2.592 -3.076 -2.421 0.00 0.00 -0.204 F ENDBRANCH 18 29 ENDBRANCH 6 13 BRANCH 8 32 ATOM 32 C LIG 1 -3.227 -0.447 0.601 0.00 0.00 +0.110 C ATOM 33 C LIG 1 -3.350 -1.213 1.923 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -4.258 -2.418 1.733 0.00 0.00 +0.111 C ATOM 35 N LIG 1 -3.732 -3.355 0.696 0.00 0.00 -0.181 NA ATOM 36 C LIG 1 -2.663 -2.791 -0.175 0.00 0.00 +0.111 C ATOM 37 C LIG 1 -3.003 -1.371 -0.607 0.00 0.00 +0.044 C BRANCH 35 38 ATOM 38 S LIG 1 -4.938 -4.295 -0.063 0.00 0.00 +0.029 S ATOM 39 O LIG 1 -5.917 -4.650 0.943 0.00 0.00 -0.158 OA ATOM 40 O LIG 1 -5.335 -3.601 -1.271 0.00 0.00 -0.158 OA ATOM 41 C LIG 1 -4.052 -5.781 -0.506 0.00 0.00 +0.215 C ENDBRANCH 35 38 ENDBRANCH 8 32 TORSDOF 5