REMARK Name = BDB031913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.931 1.325 0.211 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -3.179 1.230 -0.976 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -1.783 1.190 -0.885 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -1.095 1.262 0.318 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.291 1.196 -0.037 0.00 0.00 +0.154 A ATOM 6 N LIG 1 0.437 1.063 -1.359 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 -1.838 1.381 1.507 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.812 1.084 -1.839 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.937 1.012 -2.841 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -3.240 1.414 1.432 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -4.445 -3.108 -1.182 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -4.687 -1.918 -0.480 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -5.734 -1.096 -0.870 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -6.269 0.212 -0.358 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -5.441 1.372 0.158 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -7.466 0.487 -1.238 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -7.546 -0.549 -2.151 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -8.270 -0.603 -2.851 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -8.206 1.452 -1.144 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -6.279 0.540 1.108 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -6.538 -1.494 -1.947 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -6.334 -2.657 -2.658 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -5.267 -3.471 -2.265 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -3.049 -5.024 -1.410 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -3.383 -3.832 -0.711 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 1.265 1.230 0.901 0.00 0.00 -0.280 N ATOM 27 H LIG 1 1.005 1.337 1.874 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 2.656 1.452 0.763 0.00 0.00 +0.166 A ATOM 29 C LIG 1 3.466 1.228 1.902 0.00 0.00 +0.162 A ATOM 30 C LIG 1 4.848 1.377 1.787 0.00 0.00 +0.077 A ATOM 31 C LIG 1 5.379 1.740 0.552 0.00 0.00 +0.110 A ATOM 32 C LIG 1 4.531 1.979 -0.508 0.00 0.00 +0.140 A ATOM 33 N LIG 1 3.193 1.825 -0.423 0.00 0.00 -0.235 NA BRANCH 31 34 ATOM 34 S LIG 1 7.115 1.925 0.316 0.00 0.00 +0.001 S ATOM 35 O LIG 1 7.294 3.143 -0.450 0.00 0.00 -0.169 OA ATOM 36 O LIG 1 7.744 1.773 1.615 0.00 0.00 -0.169 OA BRANCH 34 37 ATOM 37 C LIG 1 7.588 0.528 -0.713 0.00 0.00 +0.130 C ATOM 38 C LIG 1 9.072 0.621 -1.063 0.00 0.00 +0.032 C ATOM 39 C LIG 1 7.282 -0.807 -0.041 0.00 0.00 +0.032 C ENDBRANCH 34 37 ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 2.803 0.885 3.057 0.00 0.00 -0.492 OA ATOM 41 C LIG 1 3.598 0.635 4.211 0.00 0.00 +0.277 C ENDBRANCH 29 40 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7