REMARK Name = BDB005705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.941 0.610 -1.339 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.312 0.308 -0.834 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.854 1.472 -0.313 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.185 2.395 -0.435 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.049 3.693 0.052 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.166 3.976 0.640 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.203 3.106 0.748 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.078 1.842 0.260 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.260 1.853 -1.081 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 1.760 0.773 -5.736 0.00 0.00 +0.039 C ATOM 11 C LIG 1 2.034 0.853 -4.240 0.00 0.00 +0.133 C ATOM 12 O LIG 1 3.464 0.817 -4.061 0.00 0.00 -0.373 OA ATOM 13 C LIG 1 3.797 0.901 -2.659 0.00 0.00 +0.187 C ATOM 14 C LIG 1 3.164 -0.275 -1.874 0.00 0.00 +0.132 C ATOM 15 N LIG 1 1.671 -0.307 -2.038 0.00 0.00 -0.289 N ATOM 16 C LIG 1 1.352 -0.321 -3.496 0.00 0.00 +0.140 C BRANCH 14 17 ATOM 17 C LIG 1 3.615 -0.435 -0.430 0.00 0.00 -0.025 A ATOM 18 C LIG 1 3.821 -1.726 0.088 0.00 0.00 +0.005 A ATOM 19 C LIG 1 4.242 -1.912 1.407 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.458 -0.811 2.231 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.252 0.474 1.737 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.834 0.661 0.417 0.00 0.00 +0.005 A ENDBRANCH 14 17 ENDBRANCH 1 15 BRANCH 6 23 ATOM 23 C LIG 1 -1.417 5.316 1.196 0.00 0.00 +0.201 A ATOM 24 N LIG 1 -2.607 5.582 1.750 0.00 0.00 -0.270 N ATOM 25 H LIG 1 -3.388 4.954 1.835 0.00 0.00 +0.174 HD ATOM 26 C LIG 1 -2.566 6.854 2.165 0.00 0.00 +0.440 A ATOM 27 O LIG 1 -3.469 7.460 2.719 0.00 0.00 -0.221 OA ATOM 28 O LIG 1 -1.328 7.369 1.860 0.00 0.00 -0.295 OA ATOM 29 N LIG 1 -0.598 6.315 1.218 0.00 0.00 -0.053 NA ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -3.268 1.015 0.355 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -4.011 0.648 -0.775 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -5.154 -0.133 -0.631 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 -6.058 -0.612 -2.008 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -5.537 -0.518 0.643 0.00 0.00 +0.130 A ATOM 35 N LIG 1 -4.862 -0.171 1.764 0.00 0.00 -0.261 NA ATOM 36 C LIG 1 -3.759 0.597 1.593 0.00 0.00 +0.120 A ENDBRANCH 8 30 BRANCH 2 37 ATOM 37 C LIG 1 -0.907 -1.018 -0.831 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -0.981 -1.680 0.558 0.00 0.00 +0.009 C ATOM 39 C LIG 1 0.409 -2.049 1.093 0.00 0.00 +0.005 C ATOM 40 C LIG 1 0.330 -2.768 2.438 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.569 -4.008 2.368 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -0.672 -4.677 3.737 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -1.960 -3.639 1.839 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.877 -2.926 0.491 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 6