REMARK Name = BDB062072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.149 0.991 0.556 0.00 0.00 +0.063 A ATOM 2 C LIG 1 0.796 -0.042 1.456 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.578 -0.287 1.713 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -0.912 -1.304 2.640 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.061 -2.077 3.273 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.401 -1.845 3.009 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.564 0.501 1.053 0.00 0.00 +0.101 A ATOM 8 C LIG 1 -1.182 1.548 0.196 0.00 0.00 +0.146 A ATOM 9 C LIG 1 1.763 -0.835 2.118 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.168 1.794 -0.031 0.00 0.00 +0.073 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 2.533 1.278 0.279 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 3.140 0.876 -1.258 0.00 0.00 +0.075 S ATOM 13 O LIG 1 2.118 1.064 -2.267 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 4.454 1.473 -1.396 0.00 0.00 -0.150 OA BRANCH 12 19 ATOM 15 C LIG 1 4.013 -5.099 -0.567 0.00 0.00 +0.044 C ATOM 16 C LIG 1 3.811 -3.627 -0.779 0.00 0.00 -0.050 A ATOM 17 C LIG 1 2.575 -3.140 -1.229 0.00 0.00 +0.005 A ATOM 18 C LIG 1 2.367 -1.770 -1.394 0.00 0.00 +0.029 A ATOM 19 C LIG 1 3.395 -0.879 -1.079 0.00 0.00 +0.109 A ATOM 20 C LIG 1 4.635 -1.349 -0.634 0.00 0.00 +0.029 A ATOM 21 C LIG 1 4.837 -2.721 -0.477 0.00 0.00 +0.005 A ENDBRANCH 12 19 ENDBRANCH 11 12 BRANCH 11 22 ATOM 22 C LIG 1 3.170 2.414 0.981 0.00 0.00 +0.251 C BRANCH 22 23 ATOM 23 C LIG 1 3.249 3.702 0.194 0.00 0.00 +0.324 C ATOM 24 O LIG 1 2.583 4.028 -0.776 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 4.149 4.566 0.714 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 4.105 5.340 0.113 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 11 22 ENDBRANCH 1 11 BRANCH 7 27 ATOM 27 N LIG 1 -2.961 0.195 1.295 0.00 0.00 -0.188 N BRANCH 27 28 ATOM 28 S LIG 1 -3.815 -0.602 0.047 0.00 0.00 +0.075 S ATOM 29 O LIG 1 -3.734 0.172 -1.173 0.00 0.00 -0.150 OA ATOM 30 O LIG 1 -5.116 -0.974 0.569 0.00 0.00 -0.150 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.903 -2.104 -0.210 0.00 0.00 +0.109 A ATOM 32 C LIG 1 -2.016 -2.201 -1.284 0.00 0.00 +0.029 A ATOM 33 C LIG 1 -1.343 -3.401 -1.514 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -1.560 -4.508 -0.682 0.00 0.00 -0.050 A ATOM 35 C LIG 1 -0.809 -5.787 -0.911 0.00 0.00 +0.044 C ATOM 36 C LIG 1 -2.451 -4.395 0.394 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -3.137 -3.201 0.623 0.00 0.00 +0.029 A ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 -3.754 1.264 1.958 0.00 0.00 +0.251 C BRANCH 38 39 ATOM 39 C LIG 1 -4.660 0.653 3.007 0.00 0.00 +0.324 C ATOM 40 O LIG 1 -4.470 -0.375 3.639 0.00 0.00 -0.249 OA BRANCH 39 41 ATOM 41 O LIG 1 -5.747 1.412 3.259 0.00 0.00 -0.479 OA ATOM 42 H LIG 1 -6.255 0.885 3.913 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 7 27 BRANCH 8 43 ATOM 43 O LIG 1 -2.154 2.375 -0.308 0.00 0.00 -0.485 OA BRANCH 43 44 ATOM 44 C LIG 1 -2.035 2.671 -1.709 0.00 0.00 +0.264 C BRANCH 44 45 ATOM 45 C LIG 1 -1.554 4.088 -1.921 0.00 0.00 -0.010 A ATOM 46 C LIG 1 -2.235 5.165 -1.331 0.00 0.00 +0.010 A ATOM 47 C LIG 1 -1.789 6.474 -1.523 0.00 0.00 +0.039 A ATOM 48 C LIG 1 -0.664 6.706 -2.306 0.00 0.00 +0.123 A ATOM 49 F LIG 1 -0.232 7.962 -2.483 0.00 0.00 -0.205 F ATOM 50 C LIG 1 0.018 5.655 -2.907 0.00 0.00 +0.039 A ATOM 51 C LIG 1 -0.429 4.346 -2.720 0.00 0.00 +0.010 A ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 8 43 TORSDOF 15