REMARK Name = BDB039164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.633 -0.926 -2.360 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.933 -0.545 -1.229 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.508 -0.831 -1.197 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.747 -0.118 -0.105 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.390 0.698 0.867 0.00 0.00 -0.025 A ATOM 6 C LIG 1 2.624 1.389 1.836 0.00 0.00 +0.064 A ATOM 7 C LIG 1 1.225 1.240 1.891 0.00 0.00 +0.043 A ATOM 8 C LIG 1 0.621 0.396 0.953 0.00 0.00 +0.071 A ATOM 9 N LIG 1 -0.688 0.038 0.706 0.00 0.00 -0.311 N ATOM 10 C LIG 1 -0.696 -0.848 -0.353 0.00 0.00 +0.199 A ATOM 11 N LIG 1 0.517 -1.004 -0.831 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 4.898 0.838 0.803 0.00 0.00 +0.055 C ATOM 13 C LIG 1 1.346 -0.265 -0.028 0.00 0.00 +0.096 A ATOM 14 C LIG 1 5.573 -0.308 0.054 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.106 -1.347 -3.383 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 N LIG 1 -1.846 -1.386 -0.848 0.00 0.00 -0.301 N ATOM 17 C LIG 1 -1.802 -1.705 -2.287 0.00 0.00 +0.108 C ATOM 18 C LIG 1 -3.146 -2.268 -2.735 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -3.473 -3.575 -2.013 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -2.721 -3.713 -0.690 0.00 0.00 +0.019 C ATOM 21 C LIG 1 -2.546 -2.366 0.005 0.00 0.00 +0.108 C ENDBRANCH 10 16 BRANCH 1 23 ATOM 22 C LIG 1 7.734 -1.155 -3.369 0.00 0.00 +0.282 C ATOM 23 O LIG 1 6.979 -0.783 -2.216 0.00 0.00 -0.454 OA ENDBRANCH 1 23 BRANCH 6 24 ATOM 24 C LIG 1 3.264 2.330 2.803 0.00 0.00 +0.337 C ATOM 25 O LIG 1 4.323 2.912 2.675 0.00 0.00 -0.245 OA BRANCH 24 26 ATOM 26 O LIG 1 2.529 2.487 3.922 0.00 0.00 -0.477 OA ATOM 27 H LIG 1 3.064 3.106 4.463 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 6 24 BRANCH 9 28 ATOM 28 C LIG 1 -1.854 0.569 1.389 0.00 0.00 +0.133 C BRANCH 28 29 ATOM 29 C LIG 1 -2.665 1.570 0.545 0.00 0.00 +0.036 C ATOM 30 C LIG 1 -1.899 2.877 0.301 0.00 0.00 +0.014 C BRANCH 29 31 ATOM 31 C LIG 1 -4.013 1.824 1.205 0.00 0.00 -0.043 A ATOM 32 C LIG 1 -4.130 2.550 2.400 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -5.380 2.748 2.991 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.525 2.220 2.400 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.423 1.493 1.216 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.175 1.294 0.623 0.00 0.00 +0.004 A ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 7