REMARK Name = BDB005816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.458 1.287 -0.004 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.799 0.828 -0.353 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.716 1.813 -0.014 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.946 2.740 0.691 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -1.535 3.851 1.291 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.899 3.959 1.118 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -3.664 3.099 0.398 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -3.088 2.026 -0.209 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.379 2.409 0.665 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 5.592 -0.761 -1.076 0.00 0.00 +0.216 C ATOM 11 N LIG 1 4.303 -0.318 -0.788 0.00 0.00 -0.298 N ATOM 12 C LIG 1 3.474 -0.873 0.289 0.00 0.00 +0.130 C ATOM 13 C LIG 1 2.406 0.124 0.797 0.00 0.00 +0.091 C ATOM 14 C LIG 1 3.077 1.231 1.623 0.00 0.00 +0.029 C ATOM 15 N LIG 1 1.588 0.616 -0.361 0.00 0.00 -0.292 N ATOM 16 C LIG 1 2.437 1.284 -1.400 0.00 0.00 +0.091 C ATOM 17 C LIG 1 1.624 1.713 -2.629 0.00 0.00 +0.029 C ATOM 18 C LIG 1 3.553 0.318 -1.876 0.00 0.00 +0.130 C ATOM 19 O LIG 1 6.141 -0.513 -2.150 0.00 0.00 -0.276 OA BRANCH 10 20 ATOM 20 C LIG 1 6.302 -1.555 0.011 0.00 0.00 +0.096 C BRANCH 20 22 ATOM 21 C LIG 1 8.427 -2.703 0.727 0.00 0.00 +0.004 C ATOM 22 C LIG 1 7.735 -1.919 -0.375 0.00 0.00 +0.006 C ENDBRANCH 20 22 ENDBRANCH 10 20 ENDBRANCH 1 15 BRANCH 6 23 ATOM 23 C LIG 1 -3.628 5.088 1.719 0.00 0.00 +0.201 A ATOM 24 N LIG 1 -4.947 5.198 1.513 0.00 0.00 -0.270 N ATOM 25 H LIG 1 -5.527 4.582 0.969 0.00 0.00 +0.174 HD ATOM 26 C LIG 1 -5.350 6.297 2.163 0.00 0.00 +0.440 A ATOM 27 O LIG 1 -6.491 6.728 2.207 0.00 0.00 -0.221 OA ATOM 28 O LIG 1 -4.258 6.863 2.776 0.00 0.00 -0.295 OA ATOM 29 N LIG 1 -3.137 6.028 2.456 0.00 0.00 -0.053 NA ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -3.969 1.240 -1.056 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -5.084 0.570 -0.534 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -5.899 -0.181 -1.375 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 -7.247 -1.036 -0.745 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -5.590 -0.232 -2.724 0.00 0.00 +0.130 A ATOM 35 N LIG 1 -4.537 0.416 -3.277 0.00 0.00 -0.261 NA ATOM 36 C LIG 1 -3.768 1.148 -2.435 0.00 0.00 +0.120 A ENDBRANCH 8 30 BRANCH 2 37 ATOM 37 C LIG 1 -1.070 -0.464 -0.963 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -0.673 -1.713 -0.141 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -1.051 -3.000 -0.897 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -2.552 -3.294 -0.880 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.151 -3.295 0.533 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -2.761 -4.558 1.307 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -2.763 -2.024 1.301 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.263 -1.739 1.278 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 7