REMARK Name = BDB033957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.381 2.534 -0.759 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.473 4.290 -2.512 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -0.836 3.838 -1.260 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -1.706 4.182 -0.857 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.367 3.730 -3.212 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 -0.914 5.954 -4.352 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -1.192 5.565 -2.911 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -1.649 1.782 -0.308 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.515 0.419 -0.191 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -0.569 0.053 -0.076 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.702 2.375 -0.070 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.596 -0.423 0.337 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 -2.462 -1.848 -0.235 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -3.643 -2.742 0.054 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -3.545 -3.751 1.024 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.633 -4.581 1.294 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.830 -4.409 0.600 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.941 -3.404 -0.361 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.853 -2.574 -0.633 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -2.603 -0.377 1.886 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 -1.350 -0.848 2.485 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 -0.568 -0.304 2.106 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -1.367 -0.651 3.485 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 0.601 2.719 0.401 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 1.507 1.536 0.558 0.00 0.00 +0.081 A ATOM 26 S LIG 1 3.202 1.719 0.375 0.00 0.00 -0.072 S ATOM 27 C LIG 1 3.410 0.041 0.647 0.00 0.00 +0.042 A ATOM 28 C LIG 1 2.181 -0.555 0.882 0.00 0.00 +0.056 A ATOM 29 N LIG 1 1.094 0.313 0.824 0.00 0.00 -0.248 NA BRANCH 27 30 ATOM 30 C LIG 1 4.749 -0.531 0.611 0.00 0.00 -0.010 A ATOM 31 C LIG 1 5.487 -0.686 1.793 0.00 0.00 +0.009 A ATOM 32 C LIG 1 6.777 -1.222 1.753 0.00 0.00 +0.001 A ATOM 33 C LIG 1 7.337 -1.603 0.533 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.605 -1.462 -0.647 0.00 0.00 +0.001 A ATOM 35 C LIG 1 5.314 -0.929 -0.609 0.00 0.00 +0.009 A ENDBRANCH 27 30 BRANCH 28 36 ATOM 36 C LIG 1 1.924 -2.002 1.167 0.00 0.00 +0.053 C ATOM 37 C LIG 1 2.051 -2.336 2.647 0.00 0.00 +0.010 C ENDBRANCH 28 36 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 12