REMARK Name = BDB060105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.449 0.142 -0.534 0.00 0.00 +0.186 A ATOM 2 C LIG 1 4.985 1.332 -1.331 0.00 0.00 +0.293 A ATOM 3 O LIG 1 5.766 2.276 -1.478 0.00 0.00 -0.264 OA ATOM 4 N LIG 1 3.694 1.314 -1.849 0.00 0.00 -0.305 N ATOM 5 C LIG 1 3.280 2.473 -2.622 0.00 0.00 +0.153 C ATOM 6 C LIG 1 2.803 0.200 -1.661 0.00 0.00 +0.094 A ATOM 7 C LIG 1 3.283 -0.912 -0.945 0.00 0.00 +0.008 A ATOM 8 C LIG 1 2.484 -2.057 -0.758 0.00 0.00 +0.033 A ATOM 9 C LIG 1 1.183 -2.123 -1.260 0.00 0.00 +0.037 A ATOM 10 C LIG 1 0.697 -1.016 -1.957 0.00 0.00 +0.071 A ATOM 11 C LIG 1 1.476 0.141 -2.143 0.00 0.00 +0.146 A ATOM 12 C LIG 1 4.628 -0.905 -0.374 0.00 0.00 +0.061 A ENDROOT BRANCH 9 13 ATOM 13 N LIG 1 0.429 -3.300 -1.101 0.00 0.00 -0.298 N ATOM 14 H LIG 1 0.924 -4.051 -0.632 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 -0.970 -3.428 -0.900 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -1.565 -4.672 -1.044 0.00 0.00 +0.099 A ATOM 17 CL LIG 1 -0.690 -6.104 -1.422 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -2.922 -4.713 -0.852 0.00 0.00 +0.137 A ATOM 19 N LIG 1 -3.662 -3.635 -0.525 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 -3.027 -2.460 -0.390 0.00 0.00 +0.220 A ATOM 21 N LIG 1 -1.702 -2.335 -0.587 0.00 0.00 -0.198 NA BRANCH 20 22 ATOM 22 N LIG 1 -3.743 -1.348 0.018 0.00 0.00 -0.300 N ATOM 23 C LIG 1 -3.083 -0.060 -0.146 0.00 0.00 +0.108 C ATOM 24 C LIG 1 -4.064 1.095 0.032 0.00 0.00 +0.032 C ATOM 25 C LIG 1 -5.006 0.851 1.219 0.00 0.00 +0.078 C ATOM 26 C LIG 1 -5.756 -0.488 1.067 0.00 0.00 +0.032 C ATOM 27 C LIG 1 -5.194 -1.387 -0.038 0.00 0.00 +0.108 C BRANCH 25 28 ATOM 28 C LIG 1 -6.000 2.006 1.357 0.00 0.00 +0.218 C ATOM 29 N LIG 1 -6.733 2.105 2.539 0.00 0.00 -0.307 N ATOM 30 C LIG 1 -6.365 1.461 3.792 0.00 0.00 +0.131 C ATOM 31 C LIG 1 -7.649 3.229 2.661 0.00 0.00 +0.131 C ATOM 32 O LIG 1 -6.167 2.797 0.426 0.00 0.00 -0.275 OA ENDBRANCH 25 28 ENDBRANCH 20 22 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 11 33 ATOM 33 O LIG 1 0.955 1.185 -2.868 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 -0.345 1.595 -2.444 0.00 0.00 +0.277 C ENDBRANCH 11 33 BRANCH 1 35 ATOM 35 O LIG 1 6.726 0.245 -0.021 0.00 0.00 -0.477 OA BRANCH 35 36 ATOM 36 C LIG 1 7.119 -0.627 1.034 0.00 0.00 +0.324 C BRANCH 36 40 ATOM 37 C LIG 1 10.313 1.443 1.309 0.00 0.00 +0.128 C ATOM 38 N LIG 1 9.081 0.824 0.899 0.00 0.00 -0.316 N ATOM 39 H LIG 1 8.555 1.222 0.123 0.00 0.00 +0.148 HD ATOM 40 C LIG 1 8.459 -0.171 1.619 0.00 0.00 +0.250 C ATOM 41 O LIG 1 8.927 -0.670 2.640 0.00 0.00 -0.272 OA ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 8