REMARK Name = BDB051682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.862 2.523 0.285 0.00 0.00 +0.034 A ATOM 2 N LIG 1 -1.105 1.510 1.200 0.00 0.00 -0.338 N ATOM 3 C LIG 1 0.029 0.724 1.358 0.00 0.00 +0.051 A ATOM 4 C LIG 1 1.023 1.260 0.538 0.00 0.00 +0.015 A ATOM 5 C LIG 1 2.294 0.634 0.505 0.00 0.00 +0.034 A ATOM 6 C LIG 1 2.550 -0.494 1.289 0.00 0.00 +0.034 A ATOM 7 C LIG 1 1.530 -1.010 2.091 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.263 -0.416 2.142 0.00 0.00 +0.028 A ATOM 9 C LIG 1 0.456 2.390 -0.114 0.00 0.00 +0.036 A ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 3.790 -1.168 1.317 0.00 0.00 -0.285 N ATOM 11 H LIG 1 3.820 -2.002 1.890 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 4.975 -0.794 0.692 0.00 0.00 +0.225 C ATOM 13 O LIG 1 5.149 0.245 0.062 0.00 0.00 -0.275 OA BRANCH 12 14 ATOM 14 C LIG 1 6.109 -1.808 0.944 0.00 0.00 +0.105 C BRANCH 14 15 ATOM 15 C LIG 1 7.071 -1.935 -0.229 0.00 0.00 -0.036 A ATOM 16 C LIG 1 7.913 -0.880 -0.612 0.00 0.00 +0.004 A ATOM 17 C LIG 1 8.796 -1.023 -1.684 0.00 0.00 +0.000 A ATOM 18 C LIG 1 8.852 -2.223 -2.388 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.020 -3.279 -2.025 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.134 -3.137 -0.954 0.00 0.00 +0.004 A ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 C LIG 1 6.802 -1.457 2.277 0.00 0.00 +0.014 C ATOM 22 C LIG 1 7.760 -2.540 2.755 0.00 0.00 +0.005 C ENDBRANCH 14 21 ENDBRANCH 12 14 ENDBRANCH 6 10 BRANCH 9 23 ATOM 23 S LIG 1 1.286 3.424 -1.261 0.00 0.00 -0.126 S ATOM 24 C LIG 1 2.442 4.261 -0.153 0.00 0.00 +0.090 C ENDBRANCH 9 23 BRANCH 1 25 ATOM 25 C LIG 1 -1.889 3.532 -0.143 0.00 0.00 +0.054 C BRANCH 25 27 ATOM 26 C LIG 1 -3.633 4.132 -1.861 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -2.534 3.154 -1.479 0.00 0.00 +0.003 C ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 28 ATOM 28 C LIG 1 -2.347 1.317 1.954 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -3.457 0.711 1.131 0.00 0.00 -0.028 A ATOM 30 C LIG 1 -4.730 1.298 1.135 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -5.777 0.739 0.397 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -5.583 -0.430 -0.352 0.00 0.00 -0.017 A ATOM 33 C LIG 1 -4.313 -1.023 -0.346 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -3.265 -0.465 0.392 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 -6.677 -1.004 -1.148 0.00 0.00 -0.004 A ATOM 36 C LIG 1 -7.765 -1.705 -0.590 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -8.795 -2.188 -1.418 0.00 0.00 +0.015 A ATOM 38 C LIG 1 -8.752 -1.984 -2.797 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.681 -1.300 -3.361 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -6.656 -0.815 -2.545 0.00 0.00 +0.009 A BRANCH 36 41 ATOM 41 C LIG 1 -7.838 -1.988 0.867 0.00 0.00 +0.337 C ATOM 42 O LIG 1 -6.919 -2.203 1.633 0.00 0.00 -0.245 OA BRANCH 41 43 ATOM 43 O LIG 1 -9.113 -1.980 1.307 0.00 0.00 -0.477 OA ATOM 44 H LIG 1 -9.023 -2.162 2.266 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 36 41 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 12