REMARK Name = BDB010625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.954 1.952 -0.196 0.00 0.00 +0.101 A ATOM 2 C LIG 1 -0.576 1.776 -0.159 0.00 0.00 +0.115 A ATOM 3 C LIG 1 0.219 2.572 -0.970 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.542 2.315 -0.795 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.598 1.357 0.100 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.248 3.502 -1.819 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.587 3.580 -1.808 0.00 0.00 +0.202 A ATOM 8 N LIG 1 0.329 0.960 0.487 0.00 0.00 -0.308 N ATOM 9 N LIG 1 -2.448 2.872 -1.055 0.00 0.00 -0.222 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -4.199 1.267 4.229 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.045 0.915 2.778 0.00 0.00 -0.048 A ATOM 12 C LIG 1 -3.110 1.589 1.978 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -2.929 1.250 0.625 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -3.726 0.236 0.075 0.00 0.00 +0.030 A ATOM 15 C LIG 1 -4.641 -0.450 0.871 0.00 0.00 +0.042 A ATOM 16 CL LIG 1 -5.572 -1.726 0.190 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.797 -0.122 2.217 0.00 0.00 +0.023 A ENDBRANCH 1 13 BRANCH 7 18 ATOM 18 C LIG 1 -2.164 4.579 -2.736 0.00 0.00 +0.220 A ATOM 19 N LIG 1 -1.342 5.312 -3.505 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -0.336 5.269 -3.535 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 -2.114 6.124 -4.237 0.00 0.00 +0.440 A ATOM 22 O LIG 1 -1.723 6.940 -5.056 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 -3.426 5.886 -3.912 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 -3.415 4.856 -2.914 0.00 0.00 -0.051 NA ENDBRANCH 7 18 BRANCH 5 25 ATOM 25 N LIG 1 2.721 0.764 0.599 0.00 0.00 -0.289 N ATOM 26 C LIG 1 3.852 0.649 -0.385 0.00 0.00 +0.132 C ATOM 27 C LIG 1 5.206 0.501 0.358 0.00 0.00 +0.187 C ATOM 28 O LIG 1 5.524 1.627 1.197 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 4.358 2.268 1.733 0.00 0.00 +0.179 C ATOM 30 C LIG 1 3.171 1.310 1.907 0.00 0.00 +0.136 C BRANCH 26 31 ATOM 31 C LIG 1 3.589 -0.506 -1.344 0.00 0.00 -0.025 A ATOM 32 C LIG 1 3.736 -1.848 -0.959 0.00 0.00 +0.005 A ATOM 33 C LIG 1 3.470 -2.882 -1.859 0.00 0.00 +0.000 A ATOM 34 C LIG 1 3.046 -2.591 -3.153 0.00 0.00 +0.000 A ATOM 35 C LIG 1 2.882 -1.266 -3.548 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.149 -0.231 -2.650 0.00 0.00 +0.005 A ENDBRANCH 26 31 ENDBRANCH 5 25 BRANCH 8 37 ATOM 37 C LIG 1 0.042 -0.154 1.374 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 0.323 -1.553 0.789 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -0.372 -1.769 -0.568 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -0.600 -3.248 -0.851 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.565 -3.867 0.175 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -1.366 -5.382 0.236 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -1.434 -3.226 1.569 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -0.042 -2.650 1.811 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 6