REMARK Name = BDB064681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.785 1.696 -0.153 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -1.489 1.498 -1.491 0.00 0.00 -0.290 N ATOM 3 C LIG 1 -1.836 0.380 -2.406 0.00 0.00 +0.143 C ATOM 4 C LIG 1 -1.727 1.082 -3.765 0.00 0.00 +0.061 C ATOM 5 C LIG 1 -0.514 1.992 -3.609 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.605 2.453 -2.154 0.00 0.00 +0.139 C ATOM 7 O LIG 1 -1.278 2.657 0.435 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.926 -0.895 -2.264 0.00 0.00 +0.220 C ATOM 9 O LIG 1 -1.412 -1.679 -1.151 0.00 0.00 -0.364 OA ATOM 10 N LIG 1 -0.322 -1.899 -0.258 0.00 0.00 -0.066 NA ATOM 11 C LIG 1 0.698 -1.238 -0.738 0.00 0.00 +0.168 C ATOM 12 N LIG 1 0.444 -0.569 -1.906 0.00 0.00 -0.286 N ATOM 13 H LIG 1 1.143 -0.684 -2.629 0.00 0.00 +0.151 HD ATOM 14 C LIG 1 -0.953 -1.823 -3.478 0.00 0.00 +0.083 C BRANCH 11 15 ATOM 15 C LIG 1 2.022 -1.240 -0.076 0.00 0.00 +0.018 A ATOM 16 C LIG 1 2.284 -2.154 0.949 0.00 0.00 +0.012 A ATOM 17 C LIG 1 3.532 -2.160 1.580 0.00 0.00 +0.010 A ATOM 18 C LIG 1 4.528 -1.250 1.200 0.00 0.00 -0.010 A ATOM 19 C LIG 1 4.253 -0.334 0.175 0.00 0.00 +0.010 A ATOM 20 C LIG 1 3.007 -0.325 -0.460 0.00 0.00 +0.012 A BRANCH 18 21 ATOM 21 C LIG 1 5.837 -1.253 1.852 0.00 0.00 +0.042 A ATOM 22 C LIG 1 7.107 -1.430 1.319 0.00 0.00 +0.053 A ATOM 23 C LIG 1 7.453 -1.703 -0.101 0.00 0.00 +0.067 C ATOM 24 N LIG 1 8.146 -1.342 2.236 0.00 0.00 -0.252 NA ATOM 25 C LIG 1 7.660 -1.106 3.433 0.00 0.00 +0.156 A ATOM 26 S LIG 1 5.958 -0.977 3.546 0.00 0.00 -0.075 S ENDBRANCH 18 21 ENDBRANCH 11 15 ENDBRANCH 3 8 BRANCH 5 27 ATOM 27 O LIG 1 -0.570 3.054 -4.548 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -1.308 3.642 -4.306 0.00 0.00 +0.210 HD ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 -2.818 0.784 0.538 0.00 0.00 +0.149 C BRANCH 29 34 ATOM 30 C LIG 1 -0.958 -1.677 4.627 0.00 0.00 +0.069 C ATOM 31 C LIG 1 -1.455 -0.698 3.637 0.00 0.00 +0.081 A ATOM 32 N LIG 1 -1.454 0.609 3.921 0.00 0.00 -0.083 NA ATOM 33 O LIG 1 -1.944 1.239 2.790 0.00 0.00 -0.359 OA ATOM 34 C LIG 1 -2.253 0.309 1.845 0.00 0.00 +0.150 A ATOM 35 C LIG 1 -1.965 -0.940 2.344 0.00 0.00 +0.071 A ENDBRANCH 29 34 BRANCH 29 36 ATOM 36 C LIG 1 -4.244 1.436 0.652 0.00 0.00 -0.020 C ATOM 37 C LIG 1 -4.265 2.759 1.444 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -4.807 1.730 -0.757 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -5.222 0.452 1.335 0.00 0.00 +0.012 C ENDBRANCH 29 36 ENDBRANCH 1 29 TORSDOF 7