REMARK Name = BDB043949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.729 -2.512 0.332 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.383 -1.247 0.832 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.450 -2.209 1.168 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.269 -2.278 2.165 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.391 -0.664 -0.253 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.439 -0.968 1.924 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -3.865 0.980 2.479 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -3.099 0.287 1.603 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -3.009 0.659 0.665 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -4.102 0.625 3.622 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -4.325 2.093 1.868 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -5.513 4.110 1.534 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -5.221 3.001 2.557 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -6.539 2.304 2.917 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.547 3.625 3.785 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -3.406 -2.156 2.099 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -4.292 -2.436 0.904 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -5.543 -1.810 0.785 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.349 -2.041 -0.330 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.915 -2.901 -1.335 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.678 -3.535 -1.224 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.872 -3.307 -0.109 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 1.784 -1.387 0.483 0.00 0.00 +0.234 C ATOM 24 N LIG 1 2.909 -1.497 -0.300 0.00 0.00 -0.308 N ATOM 25 H LIG 1 2.978 -2.231 -0.994 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 1.672 -0.514 1.347 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 4.016 -0.537 -0.248 0.00 0.00 +0.104 C BRANCH 27 28 ATOM 28 C LIG 1 4.408 -0.132 -1.692 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 4.183 1.371 -1.976 0.00 0.00 -0.009 C ATOM 30 C LIG 1 5.152 2.253 -1.170 0.00 0.00 +0.003 C ATOM 31 C LIG 1 4.980 3.734 -1.501 0.00 0.00 +0.000 C ATOM 32 C LIG 1 5.120 3.999 -2.996 0.00 0.00 +0.000 C ATOM 33 C LIG 1 4.165 3.130 -3.808 0.00 0.00 +0.000 C ATOM 34 C LIG 1 4.337 1.648 -3.482 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 5.235 -1.118 0.518 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 O LIG 1 5.656 -2.358 -0.072 0.00 0.00 -0.388 OA ATOM 37 H LIG 1 5.107 -3.041 0.360 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 4.989 -1.324 2.025 0.00 0.00 +0.214 C BRANCH 38 39 ATOM 39 N LIG 1 4.187 -2.544 2.246 0.00 0.00 -0.108 NA ATOM 40 N LIG 1 3.562 -2.577 3.325 0.00 0.00 -0.167 NA ATOM 41 N LIG 1 2.981 -2.635 4.304 0.00 0.00 +0.068 NA ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 42 ATOM 42 C LIG 1 0.398 -3.057 -1.073 0.00 0.00 +0.086 C BRANCH 42 43 ATOM 43 C LIG 1 0.634 -2.170 -2.250 0.00 0.00 +0.038 A ATOM 44 N LIG 1 0.037 -0.944 -2.416 0.00 0.00 -0.348 N ATOM 45 H LIG 1 -0.625 -0.511 -1.773 0.00 0.00 +0.166 HD ATOM 46 C LIG 1 0.478 -0.424 -3.598 0.00 0.00 +0.196 A ATOM 47 N LIG 1 1.304 -1.244 -4.209 0.00 0.00 -0.244 NA ATOM 48 C LIG 1 1.391 -2.340 -3.393 0.00 0.00 +0.133 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17