REMARK Name = BDB043440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.117 -0.896 -1.514 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.831 -0.193 -0.187 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.586 0.732 -0.521 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.906 -1.196 -0.407 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.951 -2.270 0.195 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.870 -0.304 0.847 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.272 1.097 1.379 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.248 1.939 0.516 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.642 2.336 -0.845 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.350 3.546 -1.444 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.166 4.784 -0.566 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.003 4.454 0.922 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.745 3.178 1.303 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.069 -1.193 0.369 0.00 0.00 +0.137 C BRANCH 14 15 ATOM 15 O LIG 1 -3.619 -2.467 -0.114 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -2.710 -2.621 0.230 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.093 -1.455 1.486 0.00 0.00 +0.064 C BRANCH 17 18 ATOM 18 C LIG 1 -6.420 -2.095 1.044 0.00 0.00 +0.117 C BRANCH 18 19 ATOM 19 O LIG 1 -7.046 -1.267 0.066 0.00 0.00 -0.392 OA ATOM 20 H LIG 1 -6.643 -1.471 -0.798 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 22 ATOM 21 C LIG 1 -7.680 -4.179 0.346 0.00 0.00 +0.006 C ATOM 22 C LIG 1 -6.311 -3.537 0.538 0.00 0.00 +0.028 C ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 1.434 -1.334 -1.064 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.912 -2.021 -1.648 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.175 -0.528 -0.231 0.00 0.00 +0.233 C ATOM 26 O LIG 1 1.716 0.496 0.281 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 3.609 -1.006 0.029 0.00 0.00 +0.167 C BRANCH 27 28 ATOM 28 N LIG 1 4.415 0.162 0.512 0.00 0.00 -0.168 NA ATOM 29 H LIG 1 3.768 0.805 0.988 0.00 0.00 +0.150 HD BRANCH 28 30 ATOM 30 S LIG 1 5.166 1.011 -0.715 0.00 0.00 +0.098 S ATOM 31 O LIG 1 4.139 1.644 -1.505 0.00 0.00 -0.141 OA ATOM 32 O LIG 1 6.164 0.157 -1.310 0.00 0.00 -0.141 OA BRANCH 30 33 ATOM 33 N LIG 1 5.931 2.175 0.220 0.00 0.00 -0.162 NA ATOM 34 C LIG 1 6.408 3.382 -0.527 0.00 0.00 +0.138 C ATOM 35 C LIG 1 7.777 3.136 -1.166 0.00 0.00 +0.177 C ATOM 36 O LIG 1 8.745 2.781 -0.166 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 8.354 1.567 0.496 0.00 0.00 +0.177 C ATOM 38 C LIG 1 6.982 1.703 1.170 0.00 0.00 +0.138 C ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.654 -2.164 1.036 0.00 0.00 +0.065 C BRANCH 39 40 ATOM 40 C LIG 1 3.118 -1.848 2.416 0.00 0.00 -0.045 A ATOM 41 C LIG 1 1.764 -2.049 2.721 0.00 0.00 +0.004 A ATOM 42 C LIG 1 1.267 -1.717 3.985 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.116 -1.194 4.958 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.466 -1.005 4.671 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.966 -1.330 3.405 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 -0.335 -1.622 -2.789 0.00 0.00 +0.087 C BRANCH 46 47 ATOM 47 C LIG 1 0.656 -1.449 -3.896 0.00 0.00 +0.053 A ATOM 48 N LIG 1 1.826 -2.201 -3.846 0.00 0.00 -0.230 NA ATOM 49 C LIG 1 2.608 -1.887 -4.850 0.00 0.00 +0.156 A ATOM 50 S LIG 1 1.992 -0.691 -5.918 0.00 0.00 -0.061 S ATOM 51 C LIG 1 0.570 -0.579 -4.964 0.00 0.00 +0.071 A BRANCH 49 52 ATOM 52 N LIG 1 3.805 -2.467 -5.058 0.00 0.00 -0.338 N ATOM 53 H LIG 1 4.163 -2.419 -6.003 0.00 0.00 +0.144 HD ATOM 54 H LIG 1 3.916 -3.382 -4.636 0.00 0.00 +0.144 HD ENDBRANCH 49 52 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20