REMARK Name = BDB051001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.895 0.689 -0.308 0.00 0.00 +0.035 A ATOM 2 C LIG 1 4.004 -0.590 -0.873 0.00 0.00 +0.027 A ATOM 3 C LIG 1 3.220 -1.619 -0.371 0.00 0.00 -0.038 A ATOM 4 C LIG 1 3.129 -3.029 -0.865 0.00 0.00 +0.040 C ATOM 5 C LIG 1 2.411 -3.724 0.302 0.00 0.00 +0.067 C ATOM 6 C LIG 1 1.552 -2.648 0.983 0.00 0.00 +0.216 C ATOM 7 C LIG 1 0.130 -2.617 0.484 0.00 0.00 +0.273 C ATOM 8 O LIG 1 -0.250 -2.549 -0.675 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 -0.654 -2.689 1.588 0.00 0.00 -0.195 N ATOM 10 C LIG 1 0.094 -2.863 2.697 0.00 0.00 +0.411 C ATOM 11 O LIG 1 -0.323 -3.020 3.833 0.00 0.00 -0.226 OA ATOM 12 O LIG 1 1.421 -2.901 2.378 0.00 0.00 -0.429 OA ATOM 13 C LIG 1 2.323 -1.396 0.677 0.00 0.00 +0.008 A ATOM 14 C LIG 1 2.200 -0.139 1.245 0.00 0.00 +0.010 A ATOM 15 C LIG 1 2.995 0.902 0.749 0.00 0.00 +0.024 A ENDROOT BRANCH 1 20 ATOM 16 C LIG 1 5.856 5.124 -1.096 0.00 0.00 +0.129 C ATOM 17 N LIG 1 5.635 3.717 -1.326 0.00 0.00 -0.302 N ATOM 18 H LIG 1 5.567 3.432 -2.291 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 4.820 3.012 -0.455 0.00 0.00 +0.304 C ATOM 20 N LIG 1 4.693 1.705 -0.872 0.00 0.00 -0.269 N ATOM 21 H LIG 1 5.338 1.421 -1.592 0.00 0.00 +0.156 HD ATOM 22 O LIG 1 4.318 3.527 0.534 0.00 0.00 -0.253 OA ENDBRANCH 1 20 BRANCH 9 23 ATOM 23 C LIG 1 -2.082 -2.466 1.579 0.00 0.00 +0.215 C BRANCH 23 24 ATOM 24 C LIG 1 -2.276 -0.945 1.635 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -3.280 -0.402 0.820 0.00 0.00 -0.293 N ATOM 26 O LIG 1 -1.537 -0.247 2.333 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -4.579 -1.095 0.713 0.00 0.00 +0.076 C ATOM 28 C LIG 1 -5.717 -0.347 1.421 0.00 0.00 +0.028 C BRANCH 27 29 ATOM 29 C LIG 1 -4.979 -1.476 -0.693 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -3.979 -1.956 -1.718 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -4.709 -0.658 -1.932 0.00 0.00 +0.005 C ENDBRANCH 27 29 ENDBRANCH 25 27 BRANCH 25 32 ATOM 32 C LIG 1 -3.257 1.061 0.680 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 C LIG 1 -1.978 1.628 0.089 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -1.309 1.007 -0.975 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -0.134 1.553 -1.497 0.00 0.00 +0.000 A ATOM 36 C LIG 1 0.379 2.736 -0.971 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -0.281 3.373 0.076 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -1.454 2.826 0.599 0.00 0.00 +0.005 A ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 23 24 ENDBRANCH 9 23 TORSDOF 7