REMARK Name = BDB005718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.097 -0.695 -0.523 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.284 -1.941 -0.046 0.00 0.00 +0.096 A ATOM 3 C LIG 1 0.886 -2.440 0.526 0.00 0.00 +0.095 A ATOM 4 C LIG 1 0.896 -3.673 1.175 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -0.313 -4.335 1.199 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -1.462 -3.882 0.632 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 1.935 -1.588 0.337 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.469 -2.686 -0.016 0.00 0.00 +0.099 A ATOM 9 C LIG 1 1.457 -0.552 -0.307 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 2.154 0.524 -0.781 0.00 0.00 -0.295 N ATOM 11 C LIG 1 3.371 1.002 -0.025 0.00 0.00 +0.042 C ATOM 12 C LIG 1 3.462 0.559 1.449 0.00 0.00 +0.054 C ATOM 13 C LIG 1 4.385 1.478 2.236 0.00 0.00 +0.162 C ATOM 14 O LIG 1 3.962 2.841 2.249 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 3.022 3.183 1.235 0.00 0.00 +0.162 C ATOM 16 C LIG 1 3.390 2.558 -0.101 0.00 0.00 +0.054 C ATOM 17 C LIG 1 4.530 0.420 -0.863 0.00 0.00 +0.027 C ATOM 18 C LIG 1 4.053 0.629 -2.287 0.00 0.00 +0.021 C ATOM 19 C LIG 1 2.559 0.338 -2.208 0.00 0.00 +0.108 C ENDBRANCH 9 10 BRANCH 5 20 ATOM 20 C LIG 1 -0.421 -5.643 1.865 0.00 0.00 +0.201 A ATOM 21 N LIG 1 -1.599 -6.280 1.867 0.00 0.00 -0.270 N ATOM 22 H LIG 1 -2.458 -5.963 1.448 0.00 0.00 +0.174 HD ATOM 23 C LIG 1 -1.418 -7.430 2.529 0.00 0.00 +0.440 A ATOM 24 O LIG 1 -2.266 -8.282 2.737 0.00 0.00 -0.221 OA ATOM 25 O LIG 1 -0.107 -7.491 2.938 0.00 0.00 -0.295 OA ATOM 26 N LIG 1 0.518 -6.286 2.476 0.00 0.00 -0.053 NA ENDBRANCH 5 20 BRANCH 8 27 ATOM 27 C LIG 1 -2.730 -2.324 -0.638 0.00 0.00 +0.022 A ATOM 28 C LIG 1 -3.844 -1.954 0.127 0.00 0.00 +0.033 A ATOM 29 C LIG 1 -5.042 -1.632 -0.504 0.00 0.00 +0.060 A ATOM 30 CL LIG 1 -6.409 -1.151 0.414 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 -5.100 -1.698 -1.887 0.00 0.00 +0.130 A ATOM 32 N LIG 1 -4.054 -2.066 -2.664 0.00 0.00 -0.261 NA ATOM 33 C LIG 1 -2.906 -2.387 -2.021 0.00 0.00 +0.120 A ENDBRANCH 8 27 BRANCH 1 34 ATOM 34 C LIG 1 -0.765 0.312 -1.127 0.00 0.00 +0.128 C BRANCH 34 39 ATOM 35 C LIG 1 -2.613 4.730 0.172 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -1.685 3.990 -0.796 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -2.449 2.956 -1.634 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.855 1.721 -0.831 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -1.669 1.052 -0.116 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -0.905 2.086 0.726 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -0.508 3.336 -0.061 0.00 0.00 +0.003 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 5