REMARK Name = BDB035963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.004 2.562 0.226 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.809 2.987 -0.215 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.149 1.411 0.982 0.00 0.00 +0.192 A ATOM 4 C LIG 1 -1.390 0.775 1.198 0.00 0.00 +0.106 A ATOM 5 C LIG 1 -1.082 -0.332 1.967 0.00 0.00 +0.173 A ATOM 6 C LIG 1 -2.022 -1.267 2.423 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -3.375 -1.067 2.062 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -3.700 0.052 1.290 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -5.008 0.469 0.716 0.00 0.00 +0.080 C ATOM 10 C LIG 1 -4.660 1.902 0.311 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -3.231 1.995 0.093 0.00 0.00 -0.491 OA ATOM 12 O LIG 1 0.259 -0.354 2.189 0.00 0.00 -0.353 OA ATOM 13 C LIG 1 -2.728 0.957 0.865 0.00 0.00 +0.138 A ATOM 14 N LIG 1 0.849 0.735 1.562 0.00 0.00 -0.060 NA BRANCH 7 15 ATOM 15 C LIG 1 -4.424 -2.061 2.502 0.00 0.00 +0.179 C BRANCH 15 16 ATOM 16 N LIG 1 -4.877 -2.894 1.397 0.00 0.00 -0.267 N ATOM 17 N LIG 1 -6.116 -2.726 0.885 0.00 0.00 -0.179 NA ATOM 18 C LIG 1 -6.190 -3.651 -0.075 0.00 0.00 +0.134 A ATOM 19 C LIG 1 -5.015 -4.418 -0.172 0.00 0.00 +0.041 A ATOM 20 C LIG 1 -4.185 -3.913 0.801 0.00 0.00 +0.108 A ENDBRANCH 15 16 ENDBRANCH 7 15 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 1.409 3.457 0.135 0.00 0.00 +0.077 S ATOM 22 O LIG 1 1.118 4.522 -0.806 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 1.821 3.754 1.488 0.00 0.00 -0.150 OA BRANCH 21 25 ATOM 24 C LIG 1 3.852 2.188 -0.218 0.00 0.00 +0.149 A ATOM 25 C LIG 1 2.550 2.369 -0.679 0.00 0.00 +0.150 A ATOM 26 C LIG 1 2.105 1.670 -1.812 0.00 0.00 +0.034 A ATOM 27 C LIG 1 2.957 0.780 -2.474 0.00 0.00 +0.030 A ATOM 28 C LIG 1 4.266 0.594 -2.015 0.00 0.00 +0.069 A ATOM 29 C LIG 1 4.712 1.312 -0.893 0.00 0.00 +0.075 A BRANCH 28 30 ATOM 30 N LIG 1 5.161 -0.300 -2.670 0.00 0.00 -0.240 N ATOM 31 N LIG 1 6.429 -0.477 -2.215 0.00 0.00 -0.175 NA ATOM 32 C LIG 1 6.972 -1.362 -3.051 0.00 0.00 +0.135 A ATOM 33 C LIG 1 6.080 -1.776 -4.047 0.00 0.00 +0.041 A ATOM 34 C LIG 1 4.922 -1.083 -3.782 0.00 0.00 +0.114 A ENDBRANCH 28 30 BRANCH 24 36 ATOM 35 C LIG 1 4.645 2.108 1.952 0.00 0.00 +0.277 C ATOM 36 O LIG 1 4.340 2.926 0.822 0.00 0.00 -0.493 OA ENDBRANCH 24 36 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 7