REMARK Name = BDB043317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.227 -1.425 0.220 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.154 -1.717 -1.819 0.00 0.00 +0.218 C ATOM 3 N LIG 1 1.050 -1.626 -0.462 0.00 0.00 -0.303 N ATOM 4 H LIG 1 1.888 -1.592 0.115 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.211 -1.645 -2.595 0.00 0.00 -0.275 OA BRANCH 2 8 ATOM 6 C LIG 1 3.067 -1.162 -3.492 0.00 0.00 +0.014 C ATOM 7 C LIG 1 3.567 -0.825 -2.101 0.00 0.00 +0.091 C ATOM 8 C LIG 1 2.535 -1.925 -2.301 0.00 0.00 +0.091 C BRANCH 7 9 ATOM 9 C LIG 1 4.929 -1.192 -1.634 0.00 0.00 +0.220 C ATOM 10 N LIG 1 5.924 -0.239 -1.766 0.00 0.00 -0.297 N ATOM 11 C LIG 1 5.727 1.136 -2.233 0.00 0.00 +0.136 C ATOM 12 C LIG 1 6.848 2.057 -1.740 0.00 0.00 +0.179 C ATOM 13 O LIG 1 8.156 1.627 -2.137 0.00 0.00 -0.377 OA ATOM 14 C LIG 1 8.297 0.204 -2.257 0.00 0.00 +0.179 C ATOM 15 C LIG 1 7.299 -0.592 -1.413 0.00 0.00 +0.136 C ATOM 16 O LIG 1 5.119 -2.308 -1.164 0.00 0.00 -0.275 OA ENDBRANCH 7 9 BRANCH 6 18 ATOM 17 C LIG 1 4.623 -1.029 -5.456 0.00 0.00 +0.004 C ATOM 18 C LIG 1 3.866 -1.935 -4.502 0.00 0.00 +0.002 C ENDBRANCH 6 18 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 0.015 -0.434 1.369 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -1.025 0.306 1.859 0.00 0.00 -0.308 N ATOM 21 H LIG 1 -0.697 0.984 2.536 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 1.133 -0.303 1.875 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -2.303 0.612 1.194 0.00 0.00 +0.104 C BRANCH 23 24 ATOM 24 C LIG 1 -2.145 1.803 0.181 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 O LIG 1 -0.820 1.841 -0.378 0.00 0.00 -0.387 OA ATOM 26 H LIG 1 -0.754 1.163 -1.074 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -3.172 1.750 -0.984 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 O LIG 1 -4.510 1.654 -0.515 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -5.104 1.690 -1.285 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -3.038 2.916 -1.986 0.00 0.00 +0.037 C BRANCH 30 31 ATOM 31 C LIG 1 -3.063 4.347 -1.407 0.00 0.00 -0.015 C ATOM 32 C LIG 1 -4.338 4.665 -0.628 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -2.894 5.359 -2.546 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 C LIG 1 -3.373 0.931 2.268 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 -3.996 -0.309 2.950 0.00 0.00 -0.009 C ATOM 36 C LIG 1 -5.278 0.107 3.696 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -5.933 -1.068 4.418 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -4.961 -1.756 5.367 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -3.689 -2.181 4.644 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -3.030 -1.009 3.918 0.00 0.00 +0.003 C ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 41 ATOM 41 C LIG 1 -0.870 -2.740 0.675 0.00 0.00 +0.087 C BRANCH 41 42 ATOM 42 C LIG 1 -0.193 -3.444 1.814 0.00 0.00 +0.051 A ATOM 43 N LIG 1 -0.972 -3.805 2.906 0.00 0.00 -0.252 NA ATOM 44 C LIG 1 -0.226 -4.388 3.817 0.00 0.00 +0.156 A ATOM 45 S LIG 1 1.427 -4.578 3.424 0.00 0.00 -0.084 S ATOM 46 C LIG 1 1.130 -3.834 1.907 0.00 0.00 +0.070 A ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 16