REMARK Name = BDB062047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.188 -0.150 -1.200 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.137 -0.791 -0.539 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -0.789 -0.050 0.204 0.00 0.00 +0.153 A ATOM 4 C LIG 1 -0.678 1.350 0.260 0.00 0.00 +0.094 A ATOM 5 C LIG 1 0.369 1.986 -0.413 0.00 0.00 +0.030 A ATOM 6 C LIG 1 1.309 1.239 -1.127 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.867 -0.636 0.833 0.00 0.00 -0.454 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.696 -1.861 1.431 0.00 0.00 +0.129 A ATOM 9 C LIG 1 -2.677 -2.822 1.189 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -2.586 -4.076 1.793 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -1.522 -4.361 2.649 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.553 -3.392 2.908 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -0.643 -2.135 2.308 0.00 0.00 +0.046 A ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 14 ATOM 14 N LIG 1 2.164 -0.961 -1.873 0.00 0.00 -0.192 N BRANCH 14 15 ATOM 15 S LIG 1 3.378 -1.657 -0.880 0.00 0.00 +0.075 S ATOM 16 O LIG 1 4.199 -2.532 -1.692 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 2.773 -2.146 0.342 0.00 0.00 -0.150 OA BRANCH 15 21 ATOM 18 C LIG 1 6.026 1.895 0.280 0.00 0.00 +0.120 A ATOM 19 C LIG 1 6.314 1.150 -0.866 0.00 0.00 +0.047 A ATOM 20 C LIG 1 5.505 0.066 -1.223 0.00 0.00 +0.032 A ATOM 21 C LIG 1 4.396 -0.260 -0.437 0.00 0.00 +0.109 A ATOM 22 C LIG 1 4.117 0.459 0.727 0.00 0.00 +0.032 A ATOM 23 C LIG 1 4.928 1.541 1.072 0.00 0.00 +0.047 A BRANCH 18 25 ATOM 24 C LIG 1 7.890 3.345 0.000 0.00 0.00 +0.277 C ATOM 25 O LIG 1 6.731 2.974 0.735 0.00 0.00 -0.495 OA ENDBRANCH 18 25 ENDBRANCH 15 21 ENDBRANCH 14 15 BRANCH 14 26 ATOM 26 C LIG 1 2.575 -0.532 -3.233 0.00 0.00 +0.251 C BRANCH 26 27 ATOM 27 C LIG 1 3.099 -1.643 -4.108 0.00 0.00 +0.324 C ATOM 28 O LIG 1 4.081 -1.568 -4.831 0.00 0.00 -0.249 OA BRANCH 27 29 ATOM 29 O LIG 1 2.342 -2.759 -4.083 0.00 0.00 -0.479 OA ATOM 30 H LIG 1 2.852 -3.412 -4.605 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 14 26 ENDBRANCH 1 14 BRANCH 4 31 ATOM 31 N LIG 1 -1.633 2.191 0.935 0.00 0.00 -0.189 N BRANCH 31 32 ATOM 32 S LIG 1 -2.915 2.794 0.002 0.00 0.00 +0.075 S ATOM 33 O LIG 1 -3.660 3.674 0.887 0.00 0.00 -0.150 OA ATOM 34 O LIG 1 -2.398 3.290 -1.255 0.00 0.00 -0.150 OA BRANCH 32 35 ATOM 35 C LIG 1 -3.945 1.390 -0.349 0.00 0.00 +0.109 A ATOM 36 C LIG 1 -4.992 1.055 0.515 0.00 0.00 +0.032 A ATOM 37 C LIG 1 -5.812 -0.040 0.222 0.00 0.00 +0.047 A ATOM 38 C LIG 1 -5.600 -0.786 -0.940 0.00 0.00 +0.120 A ATOM 39 C LIG 1 -4.572 -0.420 -1.814 0.00 0.00 +0.047 A ATOM 40 C LIG 1 -3.749 0.671 -1.531 0.00 0.00 +0.032 A BRANCH 38 41 ATOM 41 O LIG 1 -6.318 -1.881 -1.333 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 -7.375 -2.302 -0.479 0.00 0.00 +0.277 C ENDBRANCH 38 41 ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 43 ATOM 43 C LIG 1 -1.898 1.917 2.369 0.00 0.00 +0.251 C BRANCH 43 44 ATOM 44 C LIG 1 -1.552 3.110 3.239 0.00 0.00 +0.324 C ATOM 45 O LIG 1 -0.712 3.063 4.129 0.00 0.00 -0.249 OA BRANCH 44 46 ATOM 46 O LIG 1 -2.256 4.237 2.995 0.00 0.00 -0.479 OA ATOM 47 H LIG 1 -2.905 4.174 2.252 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 31 43 ENDBRANCH 4 31 TORSDOF 16