REMARK Name = BDB019512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.179 3.834 -2.018 0.00 0.00 -0.222 N ATOM 2 C LIG 1 0.068 2.526 -1.586 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -1.291 2.184 -1.719 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -1.675 0.873 -1.349 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.729 -0.044 -0.857 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.617 0.303 -0.722 0.00 0.00 -0.012 A ATOM 7 C LIG 1 -1.979 3.337 -2.240 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -3.427 3.469 -2.563 0.00 0.00 +0.046 C ATOM 9 C LIG 1 1.016 1.600 -1.095 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -1.040 4.339 -2.377 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.592 -0.660 -0.197 0.00 0.00 +0.019 A ATOM 12 C LIG 1 2.802 -0.930 -0.801 0.00 0.00 +0.124 A ATOM 13 N LIG 1 3.712 -1.815 -0.336 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 3.424 -2.481 0.794 0.00 0.00 +0.218 A ATOM 15 N LIG 1 2.274 -2.285 1.461 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 1.395 -1.391 0.957 0.00 0.00 +0.124 A BRANCH 14 17 ATOM 17 N LIG 1 4.333 -3.423 1.277 0.00 0.00 -0.297 N ATOM 18 C LIG 1 5.703 -3.247 0.776 0.00 0.00 +0.123 C ATOM 19 C LIG 1 6.631 -4.367 1.296 0.00 0.00 +0.100 C ATOM 20 N LIG 1 6.596 -4.532 2.764 0.00 0.00 -0.313 NA ATOM 21 H LIG 1 6.885 -3.650 3.187 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 5.197 -4.792 3.162 0.00 0.00 +0.100 C ATOM 23 C LIG 1 4.210 -3.689 2.716 0.00 0.00 +0.123 C ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 24 ATOM 24 C LIG 1 -3.082 0.435 -1.433 0.00 0.00 +0.245 C ATOM 25 N LIG 1 -3.292 -0.660 -2.234 0.00 0.00 -0.307 N ATOM 26 H LIG 1 -2.511 -1.117 -2.693 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -3.951 1.013 -0.795 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.561 -1.350 -2.289 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 C LIG 1 -4.527 -2.505 -1.331 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -3.668 -3.654 -1.774 0.00 0.00 +0.254 A ATOM 31 O LIG 1 -3.009 -3.609 -2.810 0.00 0.00 -0.268 OA ATOM 32 N LIG 1 -3.635 -4.752 -0.954 0.00 0.00 -0.326 N ATOM 33 H LIG 1 -3.047 -5.513 -1.271 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -4.310 -4.853 0.236 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -4.146 -6.124 1.009 0.00 0.00 +0.063 C ATOM 36 C LIG 1 -5.067 -3.824 0.643 0.00 0.00 +0.024 A ATOM 37 C LIG 1 -5.188 -2.611 -0.157 0.00 0.00 -0.039 A ATOM 38 C LIG 1 -6.070 -1.554 0.449 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 39 S LIG 1 1.550 4.843 -1.856 0.00 0.00 +0.061 S ATOM 40 O LIG 1 1.385 5.857 -2.883 0.00 0.00 -0.152 OA ATOM 41 O LIG 1 2.709 3.972 -1.854 0.00 0.00 -0.152 OA BRANCH 39 42 ATOM 42 C LIG 1 1.480 5.658 -0.228 0.00 0.00 +0.112 C ATOM 43 C LIG 1 2.225 6.974 -0.183 0.00 0.00 +0.034 C ATOM 44 C LIG 1 0.714 6.960 -0.197 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 45 C LIG 1 1.472 4.672 0.899 0.00 0.00 +0.058 C BRANCH 45 47 ATOM 46 C LIG 1 0.506 5.139 3.177 0.00 0.00 +0.004 C ATOM 47 C LIG 1 1.514 5.227 2.300 0.00 0.00 -0.032 C ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 9