REMARK Name = BDB005820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.318 -0.727 -0.428 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.918 -0.546 0.169 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.653 -1.703 -0.024 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.830 -2.478 -0.842 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -1.256 -3.716 -1.325 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.525 -4.107 -0.944 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -3.321 -3.376 -0.129 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.909 -2.179 0.365 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.373 -1.871 -1.063 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 17 ATOM 10 N LIG 1 5.954 0.073 0.605 0.00 0.00 -0.297 N ATOM 11 H LIG 1 5.955 -0.856 0.999 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 5.208 0.165 -0.544 0.00 0.00 +0.303 C ATOM 13 N LIG 1 4.080 -0.642 -0.548 0.00 0.00 -0.282 N ATOM 14 C LIG 1 3.315 -0.934 0.671 0.00 0.00 +0.131 C ATOM 15 C LIG 1 2.151 0.076 0.888 0.00 0.00 +0.091 C ATOM 16 C LIG 1 2.640 1.450 1.350 0.00 0.00 +0.029 C ATOM 17 N LIG 1 1.296 0.221 -0.341 0.00 0.00 -0.292 N ATOM 18 C LIG 1 2.121 0.458 -1.583 0.00 0.00 +0.091 C ATOM 19 C LIG 1 1.276 0.587 -2.853 0.00 0.00 +0.029 C ATOM 20 C LIG 1 3.234 -0.604 -1.745 0.00 0.00 +0.131 C ATOM 21 O LIG 1 5.513 0.898 -1.479 0.00 0.00 -0.253 OA BRANCH 10 23 ATOM 22 C LIG 1 7.536 0.962 2.233 0.00 0.00 +0.027 C ATOM 23 C LIG 1 7.196 0.822 0.753 0.00 0.00 +0.068 C ATOM 24 C LIG 1 8.339 0.146 -0.002 0.00 0.00 +0.027 C ENDBRANCH 10 23 ENDBRANCH 1 17 BRANCH 6 25 ATOM 25 C LIG 1 -3.108 -5.391 -1.404 0.00 0.00 +0.201 A ATOM 26 N LIG 1 -2.515 -6.136 -2.353 0.00 0.00 -0.270 N ATOM 27 H LIG 1 -1.685 -5.972 -2.893 0.00 0.00 +0.174 HD ATOM 28 C LIG 1 -3.298 -7.207 -2.549 0.00 0.00 +0.440 A ATOM 29 O LIG 1 -3.087 -8.099 -3.355 0.00 0.00 -0.221 OA ATOM 30 O LIG 1 -4.369 -7.129 -1.700 0.00 0.00 -0.295 OA ATOM 31 N LIG 1 -4.208 -5.912 -0.968 0.00 0.00 -0.053 NA ENDBRANCH 6 25 BRANCH 8 32 ATOM 32 C LIG 1 -3.833 -1.529 1.277 0.00 0.00 +0.022 A ATOM 33 C LIG 1 -5.063 -1.024 0.835 0.00 0.00 +0.033 A ATOM 34 C LIG 1 -5.925 -0.412 1.739 0.00 0.00 +0.060 A ATOM 35 CL LIG 1 -7.422 0.240 1.212 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -5.538 -0.325 3.067 0.00 0.00 +0.130 A ATOM 37 N LIG 1 -4.367 -0.812 3.542 0.00 0.00 -0.261 NA ATOM 38 C LIG 1 -3.559 -1.421 2.641 0.00 0.00 +0.120 A ENDBRANCH 8 32 BRANCH 2 39 ATOM 39 C LIG 1 -1.331 0.684 0.827 0.00 0.00 +0.128 C BRANCH 39 40 ATOM 40 C LIG 1 -1.574 1.878 -0.120 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -1.663 3.175 0.710 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -2.383 4.278 -0.056 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.849 3.902 -0.332 0.00 0.00 -0.014 C ATOM 44 C LIG 1 -4.365 4.653 -1.559 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -4.048 2.382 -0.474 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -2.808 1.686 -1.027 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 6