REMARK Name = BDB005805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.088 -0.379 1.695 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.109 -0.447 0.979 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -0.300 -1.784 0.622 0.00 0.00 +0.097 A ATOM 4 C LIG 1 0.781 -2.435 1.236 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.953 -3.815 1.155 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.004 -4.487 0.436 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.054 -3.896 -0.179 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.229 -2.546 -0.108 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.593 -1.566 1.895 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.072 -5.949 0.284 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.872 -6.582 -0.424 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -1.663 -6.164 -0.887 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -0.564 -7.885 -0.404 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.192 -8.781 -0.942 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 0.587 -8.045 0.331 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.975 -6.736 0.767 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.360 -2.086 -0.888 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -2.228 -1.791 -2.253 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -3.343 -1.399 -2.988 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -3.192 -0.989 -4.647 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -4.569 -1.335 -2.346 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -4.748 -1.645 -1.040 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -3.646 -2.034 -0.353 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 2.402 1.702 1.394 0.00 0.00 +0.081 C ATOM 25 N LIG 1 1.570 0.778 2.213 0.00 0.00 -0.295 N ATOM 26 C LIG 1 2.156 0.708 3.563 0.00 0.00 +0.139 C ATOM 27 C LIG 1 2.635 2.146 3.771 0.00 0.00 +0.134 C ATOM 28 C LIG 1 3.256 2.483 2.424 0.00 0.00 +0.055 C BRANCH 24 30 ATOM 29 C LIG 1 3.830 2.131 -0.653 0.00 0.00 +0.009 C ATOM 30 C LIG 1 3.229 1.050 0.255 0.00 0.00 +0.003 C ATOM 31 C LIG 1 4.348 0.106 0.712 0.00 0.00 +0.009 C ENDBRANCH 24 30 BRANCH 27 32 ATOM 32 O LIG 1 1.526 3.017 4.012 0.00 0.00 -0.390 OA ATOM 33 H LIG 1 0.807 2.698 3.435 0.00 0.00 +0.210 HD ENDBRANCH 27 32 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 -1.039 0.693 0.928 0.00 0.00 +0.091 C ATOM 35 C LIG 1 -2.171 0.482 1.945 0.00 0.00 +0.031 C BRANCH 34 36 ATOM 36 C LIG 1 -1.536 1.162 -0.469 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -0.421 1.275 -1.532 0.00 0.00 +0.006 C ATOM 38 C LIG 1 0.020 2.714 -1.780 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -1.134 3.600 -2.279 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -1.179 3.658 -3.806 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -2.495 3.149 -1.724 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.349 2.476 -0.364 0.00 0.00 +0.006 C ENDBRANCH 34 36 ENDBRANCH 2 34 TORSDOF 7