REMARK Name = BDB031415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.478 -0.649 0.141 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.420 -1.577 0.155 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.134 -1.109 0.356 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.122 -1.863 0.440 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.147 -0.943 0.575 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.639 0.410 0.762 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -0.200 -3.076 0.421 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.844 0.238 0.546 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.866 1.173 0.555 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.176 0.724 0.346 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.909 0.942 2.186 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.387 2.250 2.396 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.617 2.738 3.686 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.366 1.928 4.789 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -1.648 2.528 6.376 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.882 0.635 4.614 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.652 0.147 3.324 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.781 -0.808 1.155 0.00 0.00 +0.046 C ATOM 19 C LIG 1 4.922 -1.100 -0.081 0.00 0.00 +0.085 C ATOM 20 C LIG 1 5.521 -0.441 -1.330 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 4.956 -2.516 -0.297 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 5.884 -2.775 -0.427 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.218 1.308 -0.190 0.00 0.00 -0.343 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.302 0.945 -1.568 0.00 0.00 +0.144 C ATOM 25 C LIG 1 -0.117 1.442 -2.392 0.00 0.00 +0.197 C ATOM 26 S LIG 1 -0.422 3.178 -2.652 0.00 0.00 -0.029 S ATOM 27 O LIG 1 0.323 3.938 -1.669 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -0.321 3.452 -4.071 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 -2.144 3.162 -2.192 0.00 0.00 +0.168 C ATOM 30 C LIG 1 -2.521 1.686 -2.141 0.00 0.00 +0.056 C ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 -2.521 -1.315 0.878 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -3.255 -1.937 -0.294 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -3.974 -1.105 -1.095 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -4.633 -1.663 -2.142 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -4.604 -3.014 -2.442 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -5.460 -3.638 -3.791 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -3.861 -3.852 -1.623 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -3.179 -3.309 -0.534 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 7